diff --git a/.github/workflows/phonopy-pytest-conda.yml b/.github/workflows/phonopy-pytest-conda.yml index e2e2c316..01e69bee 100644 --- a/.github/workflows/phonopy-pytest-conda.yml +++ b/.github/workflows/phonopy-pytest-conda.yml @@ -6,29 +6,28 @@ jobs: build-linux: runs-on: ubuntu-latest strategy: - max-parallel: 5 + matrix: + python-version: [3.7, 3.8, 3.9] steps: - uses: actions/checkout@v2 - - name: Set up Python 3.8 + - name: Set up Python ${{ matrix.python-version }} uses: actions/setup-python@v2 with: - python-version: 3.8 + python-version: ${{ matrix.python-version }} - name: Add conda to system path run: | # $CONDA is an environment variable pointing to the root of the miniconda directory echo $CONDA/bin >> $GITHUB_PATH - name: Install dependencies run: | - conda install --yes -c conda-forge python=3.8 - conda install --yes -c conda-forge gcc_linux-64 gxx_linux-64 matplotlib-base pyyaml scipy numpy spglib h5py setuptools_scm conda-build pip pytest codecov pytest-cov pytest + conda install --yes -c conda-forge python=${{ matrix.python-version }} + conda install --yes -c conda-forge gcc_linux-64 gxx_linux-64 matplotlib-base pyyaml scipy numpy spglib h5py pip pytest codecov pytest-cov pytest - name: Install cp2k-input-tools run: | pip install cp2k-input-tools - name: Setup phonopy run: | - ./get_nanoversion.sh - cat __nanoversion__.txt python setup.py build pip install -e . - name: Test with pytest diff --git a/.github/workflows/publish-to-test-pypi.yml b/.github/workflows/publish-to-test-pypi.yml index 16db9851..ccbc47d1 100644 --- a/.github/workflows/publish-to-test-pypi.yml +++ b/.github/workflows/publish-to-test-pypi.yml @@ -1,19 +1,24 @@ name: publish PyPI and TestPyPI -on: push +on: + push: + branches: + - master + - rc jobs: build-linux: runs-on: ubuntu-latest strategy: - max-parallel: 5 + matrix: + python-version: [3.9, ] steps: - uses: actions/checkout@v2 - - name: Set up Python 3.8 + - name: Set up Python ${{ matrix.python-version }} uses: actions/setup-python@v2 with: - python-version: 3.8 + python-version: ${{ matrix.python-version }} - name: Make sdist run: | ./get_nanoversion.sh diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml new file mode 100644 index 00000000..33f61b1d --- /dev/null +++ b/.pre-commit-config.yaml @@ -0,0 +1,53 @@ +# See https://pre-commit.com for more informatio +# See https://pre-commit.com/hooks.html for more hooks +repos: +- repo: https://github.com/pre-commit/pre-commit-hooks + rev: v4.0.1 + hooks: + - id: trailing-whitespace + - id: end-of-file-fixer + - id: check-yaml + exclude: ^conda/ + - id: check-added-large-files + +- repo: https://github.com/pycqa/flake8 + rev: 4.0.1 + hooks: + - id: flake8 + exclude: | + (?x)^( + test/phonon/test_irreps.py| + test/qha/test_electron.py| + phonopy/interface/cp2k.py + )$ + args: + - "--max-line-length=88" + - "--ignore=E203,W503" + - id: flake8 + files: | + (?x)^( + test/phonon/test_irreps.py| + test/qha/test_electron.py| + phonopy/interface/cp2k.py + )$ + args: + - "--max-line-length=88" + - "--ignore=E203,W503,E501" + +- repo: https://github.com/psf/black + rev: 21.9b0 + hooks: + - id: black + args: + - --line-length=88 + +- repo: https://github.com/pycqa/pydocstyle + rev: 6.0.0 + hooks: + - id: pydocstyle + +- repo: https://github.com/pycqa/isort + rev: 5.8.0 + hooks: + - id: isort + name: isort (python) diff --git a/README.md b/README.md index 469b9320..87b527ee 100644 --- a/README.md +++ b/README.md @@ -33,6 +33,13 @@ repository. "python.linting.pycodestyleEnabled": false, "python.linting.pydocstyleEnabled": true, "python.formatting.provider": "black", + "python.formatting.blackArgs": ["--line-length=88"], + "python.sortImports.args": ["--profile", "black"], + "[python]": { + "editor.codeActionsOnSave": { + "source.organizeImports": true + }, + } ``` ## Documentation diff --git a/conda/.binstar.yml b/conda/.binstar.yml index d6d31649..eb2305c6 100644 --- a/conda/.binstar.yml +++ b/conda/.binstar.yml @@ -1,49 +1,49 @@ -## The package attribure specifies a binstar package namespace to build the package to. +## The package attribure specifies a binstar package namespace to build the package to. ## This can be specified here or on the command line package: phonopy ## You can also specify the account to upload to, -## you must be an admin of that account, this +## you must be an admin of that account, this ## defaults to your user account -# user: USERNAME +# user: USERNAME #=============================================================================== # Build Matrix Options # Thes options may be a single item, a list or empty -# The resulting number of builds is [platform * engine * env] +# The resulting number of builds is [platform * engine * env] #=============================================================================== ## The platforms to build on. -## platform defaults to linux-64 -# platform: +## platform defaults to linux-64 +# platform: # - linux-64 # - linux-32 -## The engine are the inital conda packages you want to run with +## The engine are the inital conda packages you want to run with engine: - python=2 - python=3 -## The env param is an environment variable list +## The env param is an environment variable list env: - GIT_BRANCH=master #=============================================================================== # Scrip options # Thes options may be broken out into the before_script, script and after_script -# or not, that is up to you +# or not, that is up to you #=============================================================================== ## Run before the script before_script: - conda install anaconda-client --yes -## Put your main computations here! +## Put your main computations here! script: - conda update -n root conda conda-build --yes - GIT_BRANCH=`git branch |grep '^*'|sed -e 's/^*\s\?//' -e 's/(HEAD [a-z ]* \(.*\))$/\1/'` - conda build . ## This will run after the script regardless of the result of script -## BINSTAR_BUILD_RESULT=[succcess|failure] +## BINSTAR_BUILD_RESULT=[succcess|failure] after_script: - echo "The build was a $BINSTAR_BUILD_RESULT" | tee artifact1.txt ## This will be run only after a successfull build @@ -71,8 +71,8 @@ after_failure: ## Build Targets: Upload these files to your binstar package ## build targets may be a list of files (globs allows) to upload -## The special build targets 'conda' and 'pypi' may be used to -## upload conda builds +## The special build targets 'conda' and 'pypi' may be used to +## upload conda builds ## e.g. conda is an alias for /opt/anaconda/conda-bld//*.tar.bz2 build_targets: - conda diff --git a/doc/Fleur.rst b/doc/Fleur.rst index 2037f712..d763ee46 100644 --- a/doc/Fleur.rst +++ b/doc/Fleur.rst @@ -50,7 +50,7 @@ A procedure of a Fleur-phonopy calculation may look as follows: The resulting inp.xml is then run by the fleur command itself. After successfull convergence, set the tag 'l_f' in the inp.xml to "T" and add 'f_level="n"' behind it with n from {0,1,2,3}. This optional - tag ensures the write-out of the 'FORCES' file and setting it to + tag ensures the write-out of the 'FORCES' file and setting it to {1,2,3} calculates additional refined force contibutions. 3) Create ``FORCE_SETS`` by:: @@ -72,5 +72,5 @@ A procedure of a Fleur-phonopy calculation may look as follows: if you prepared a band.conf file or:: % phonopy --fleur -c fleur_inpgen --dim="2 2 2" [other-OPTIONS] [setting-file] - + if you want to set the path directly or specify a different file. diff --git a/doc/_static/procedure.dot b/doc/_static/procedure.dot index 232909a3..78bb6eb5 100644 --- a/doc/_static/procedure.dot +++ b/doc/_static/procedure.dot @@ -23,8 +23,8 @@ digraph phonopy { Supercell -> "Force calc." [label = "(1)"]; Supercell -> "Force-constant calc." [label = "(2)"]; "Force calc." -> "Force constants" [label = "(1)"]; - "Force-constant calc." -> "Force constants" [label = "(2)"]; - + "Force-constant calc." -> "Force constants" [label = "(2)"]; + "Unit cell" -> "Phonopy post-process"; "Supercell size" -> "Phonopy post-process"; "Primitive cell size\n(optional)" -> "Phonopy post-process"; diff --git a/doc/citation.rst b/doc/citation.rst index ca6813da..31d023f2 100644 --- a/doc/citation.rst +++ b/doc/citation.rst @@ -13,7 +13,7 @@ If you have used phonopy, please cite the following article: http://dx.doi.org/10.1016/j.scriptamat.2015.07.021 (Open access) :: - + @article {phonopy, Journal = {Scr. Mater.}, Year = {2015}, @@ -43,7 +43,7 @@ Some papers where phonopy was used Atsushi Togo and Isao Tanaka, Phys. Rev. B, **87**, 184104-1-6 (2013) - + * "Transition pathway of CO2 crystals under high pressures", Atsushi Togo, Fumiyasu Oba, and Isao Tanaka, @@ -63,7 +63,7 @@ Some papers where phonopy was used Atsushi Togo, Fumiyasu Oba, and Isao Tanaka, Phys. Rev. B, **78**, 134106 (2008) -``TDISP``, ``TDISPMAT`` tags: Root mean square thermal atomic displacement +``TDISP``, ``TDISPMAT`` tags: Root mean square thermal atomic displacement ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ * "Neutron diffraction measurements and first-principles study of @@ -80,7 +80,7 @@ Some papers where phonopy was used Volker L. Deringer, Ralf P. Stoffel, Atsushi Togo, Bernhard Eck, Martin Mevencd and Richard Dronskowski, Cryst. Eng. Comm., (2014) - + A short history of phonopy --------------------------- @@ -93,4 +93,3 @@ important part of the implementation is the symmetry handling. In fropho, at first the symmetry finder in Abinit code was employed, but later the symmetry finder was replaced by spglib (http://spglib.sourceforge.net/). - diff --git a/doc/conf.py b/doc/conf.py index 8f634977..ce75d245 100644 --- a/doc/conf.py +++ b/doc/conf.py @@ -1,3 +1,4 @@ +"""Sphinx configuration of phonopy documentation.""" # -*- coding: utf-8 -*- # # phonopy documentation build configuration file, created by @@ -22,69 +23,69 @@ import sphinx_bootstrap_theme # Add any Sphinx extension module names here, as strings. They can be extensions # coming with Sphinx (named 'sphinx.ext.*') or your custom ones. -extensions = ['sphinx.ext.mathjax'] +extensions = ["sphinx.ext.mathjax"] # Add any paths that contain templates here, relative to this directory. -templates_path = ['_templates'] +templates_path = ["_templates"] # The suffix of source filenames. -source_suffix = '.rst' +source_suffix = ".rst" # The encoding of source files. -source_encoding = 'utf-8' +source_encoding = "utf-8" # The master toctree document. -master_doc = 'index' +master_doc = "index" # General information about the project. -project = u'phonopy' -copyright = u'2009, Atsushi Togo' +project = u"phonopy" +copyright = u"2009, Atsushi Togo" # The version info for the project you're documenting, acts as replacement for # |version| and |release|, also used in various other places throughout the # built documents. # # The short X.Y version. -version = '2.11' +version = "2.11" # The full version, including alpha/beta/rc tags. -release = '2.11.0' +release = "2.11.0" # The language for content autogenerated by Sphinx. Refer to documentation # for a list of supported languages. -#language = None +# language = None # There are two options for replacing |today|: either, you set today to some # non-false value, then it is used: -#today = '' +# today = '' # Else, today_fmt is used as the format for a strftime call. -#today_fmt = '%B %d, %Y' +# today_fmt = '%B %d, %Y' # List of documents that shouldn't be included in the build. -#unused_docs = [] +# unused_docs = [] # List of directories, relative to source directory, that shouldn't be searched # for source files. -exclude_trees = ['_build'] +exclude_trees = ["_build"] # The reST default role (used for this markup: `text`) to use for all documents. -#default_role = None +# default_role = None # If true, '()' will be appended to :func: etc. cross-reference text. -#add_function_parentheses = True +# add_function_parentheses = True # If true, the current module name will be prepended to all description # unit titles (such as .. function::). -#add_module_names = True +# add_module_names = True # If true, sectionauthor and moduleauthor directives will be shown in the # output. They are ignored by default. -#show_authors = False +# show_authors = False # The name of the Pygments (syntax highlighting) style to use. -pygments_style = 'sphinx' +pygments_style = "sphinx" # A list of ignored prefixes for module index sorting. -#modindex_common_prefix = [] +# modindex_common_prefix = [] # -- Options for HTML output --------------------------------------------------- @@ -93,20 +94,18 @@ pygments_style = 'sphinx' # Sphinx are currently 'default' and 'sphinxdoc'. # html_theme = 'default' # html_theme = 'nature' -html_theme = 'bootstrap' +html_theme = "bootstrap" # html_theme = 'sphinxbootstrap4theme' # Theme options are theme-specific and customize the look and feel of a theme # further. For a list of options available for each theme, see the # documentation. -#html_theme_options = {} +# html_theme_options = {} html_theme_options = { # Navigation bar title. (Default: ``project`` value) - 'navbar_title': "Phonopy", - + "navbar_title": "Phonopy", # Tab name for entire site. (Default: "Site") - 'navbar_site_name': "Site", - + "navbar_site_name": "Site", # A list of tuples containing pages or urls to link to. # Valid tuples should be in the following forms: # (name, page) # a link to a page @@ -122,17 +121,13 @@ html_theme_options = { # ("Tags", "setting-tags"), # ("Options", "command-options"), # ], - # Render the next and previous page links in navbar. (Default: true) - 'navbar_sidebarrel': True, - + "navbar_sidebarrel": True, # Render the current pages TOC in the navbar. (Default: true) - 'navbar_pagenav': True, - + "navbar_pagenav": True, # Global TOC depth for "site" navbar tab. (Default: 1) # Switching to -1 shows all levels. - 'globaltoc_depth': 1, - + "globaltoc_depth": 1, # Include hidden TOCs in Site navbar? # # Note: If this is "false", you cannot have mixed ``:hidden:`` and @@ -140,32 +135,27 @@ html_theme_options = { # will break. # # Values: "true" (default) or "false" - 'globaltoc_includehidden': "true", - + "globaltoc_includehidden": "true", # HTML navbar class (Default: "navbar") to attach to
element. # For black navbar, do "navbar navbar-inverse" # 'navbar_class': "navbar navbar-inverse", - 'navbar_class': "navbar", - + "navbar_class": "navbar", # Fix navigation bar to top of page? # Values: "true" (default) or "false" - 'navbar_fixed_top': "true", - + "navbar_fixed_top": "true", # Location of link to source. # Options are "nav" (default), "footer" or anything else to exclude. # 'source_link_position': "nav", - 'source_link_position': "footer", - + "source_link_position": "footer", # Bootswatch (http://bootswatch.com/) theme. # # Options are nothing with "" (default) or the name of a valid theme # such as "amelia" or "cosmo". # 'bootswatch_theme': "united", - 'bootswatch_theme': "cerulean", - + "bootswatch_theme": "cerulean", # Choose Bootstrap version. # Values: "3" (default) or "2" (in quotes) - 'bootstrap_version': "3", + "bootstrap_version": "3", } # Add any paths that contain custom themes here, relative to this directory. @@ -175,10 +165,10 @@ html_theme_path = sphinx_bootstrap_theme.get_html_theme_path() # The name for this set of Sphinx documents. If None, it defaults to # " v documentation". -html_title = 'Phonopy v.%s' % release +html_title = "Phonopy v.%s" % release # A shorter title for the navigation bar. Default is the same as html_title. -#html_short_title = None +# html_short_title = None # The name of an image file (relative to this directory) to place at the top # of the sideba. @@ -187,80 +177,79 @@ html_title = 'Phonopy v.%s' % release # The name of an image file (within the static path) to use as favicon of the # docs. This file should be a Windows icon file (.ico) being 16x16 or 32x32 # pixels large. -#html_favicon = None +# html_favicon = None # Add any paths that contain custom static files (such as style sheets) here, # relative to this directory. They are copied after the builtin static files, # so a file named "default.css" will overwrite the builtin "default.css". -html_static_path = ['_static'] +html_static_path = ["_static"] # If not '', a 'Last updated on:' timestamp is inserted at every page bottom, # using the given strftime format. -#html_last_updated_fmt = '%b %d, %Y' +# html_last_updated_fmt = '%b %d, %Y' # If true, SmartyPants will be used to convert quotes and dashes to # typographically correct entities. -#html_use_smartypants = True +# html_use_smartypants = True # Custom sidebar templates, maps document names to template names. -#html_sidebars = {} +# html_sidebars = {} # Additional templates that should be rendered to pages, maps page names to # template names. -#html_additional_pages = {} +# html_additional_pages = {} # If false, no module index is generated. -#html_use_modindex = True +# html_use_modindex = True # If false, no index is generated. -#html_use_index = True +# html_use_index = True # If true, the index is split into individual pages for each letter. -#html_split_index = False +# html_split_index = False # If true, links to the reST sources are added to the pages. -#html_show_sourcelink = True +# html_show_sourcelink = True # If true, an OpenSearch description file will be output, and all pages will # contain a tag referring to it. The value of this option must be the # base URL from which the finished HTML is served. -#html_use_opensearch = '' +# html_use_opensearch = '' # If nonempty, this is the file name suffix for HTML files (e.g. ".xhtml"). -#html_file_suffix = '' +# html_file_suffix = '' # Output file base name for HTML help builder. -htmlhelp_basename = 'phonopydoc' +htmlhelp_basename = "phonopydoc" # -- Options for LaTeX output -------------------------------------------------- # The paper size ('letter' or 'a4'). -#latex_paper_size = 'letter' +# latex_paper_size = 'letter' # The font size ('10pt', '11pt' or '12pt'). -#latex_font_size = '10pt' +# latex_font_size = '10pt' # Grouping the document tree into LaTeX files. List of tuples # (source start file, target name, title, author, documentclass [howto/manual]). latex_documents = [ - ('documentation', 'phonopy.tex', u'phonopy manual', - u'Atsushi Togo', 'manual'), + ("documentation", "phonopy.tex", u"phonopy manual", u"Atsushi Togo", "manual"), ] # The name of an image file (relative to this directory) to place at the top of # the title page. -#latex_logo = None +# latex_logo = None # For "manual" documents, if this is true, then toplevel headings are parts, # not chapters. -#latex_use_parts = False +# latex_use_parts = False # Additional stuff for the LaTeX preamble. -#latex_preamble = '' +# latex_preamble = '' # Documents to append as an appendix to all manuals. -#latex_appendices = [] +# latex_appendices = [] # If false, no module index is generated. -#latex_use_modindex = True +# latex_use_modindex = True diff --git a/doc/reference.rst b/doc/reference.rst index 3f654e2c..f4527679 100644 --- a/doc/reference.rst +++ b/doc/reference.rst @@ -134,8 +134,7 @@ DFPT Currently there are several many implementations such as `Abinit `_, `Quantum espresso `_, `Elk -`_, `Fleur -`_, etc. VASP can calculate force constants +`_, etc. VASP can calculate force constants using DFPT however only at Gamma-point. For the study of basics diff --git a/doc/turbomole.rst b/doc/turbomole.rst index 8012b5c3..bfab10b2 100644 --- a/doc/turbomole.rst +++ b/doc/turbomole.rst @@ -28,7 +28,7 @@ parameter is not needed. In this example, the Si crystal structure is defined with the conventional unit cell of eight atoms and 3x3x3 supercells are created. For every supercell, the interface creates a subdirectory with ``control`` and ``coord`` files. - Files in ``supercell`` contain the perfect supercell. The files in + Files in ``supercell`` contain the perfect supercell. The files in ``supercell-xxx`` (``xxx`` are numbers) contain the supercells with displacements. File ``phonopy_disp.yaml`` is also generated, containing information about the supercell and the displacements. @@ -37,8 +37,8 @@ parameter is not needed. 2) Complete TURBOMOLE inputs need to be prepared manually in the subdirectories. - Note that supercells with displacements must not be relaxed, because the - atomic forces induced by a small atomic displacement are what we need for + Note that supercells with displacements must not be relaxed, because the + atomic forces induced by a small atomic displacement are what we need for phonon calculation. To get accurate forces, $scfconv should be at least 10. Phonopy includes this data group automatically in the control file. You also need to choose a k-point mesh for the force calculations. @@ -55,15 +55,15 @@ parameter is not needed. % phonopy --turbomole -f supercell-* - Here ``supercell-*`` directories contain the TURBOMOLE output files - from the force calculations (only the file ``gradient`` is required). + Here ``supercell-*`` directories contain the TURBOMOLE output files + from the force calculations (only the file ``gradient`` is required). To run this command, ``phonopy_disp.yaml`` has to be located in the current directory because the information on atomic displacements stored in this file are used to generate ``FORCE_SETS``. See some more detail at :ref:`turbomole_force_sets_option`. 4) Now, Phonopy post-prcessing commands can be run. ``FORCE_SETS`` is - automatically read in. Note that here PRIMITIVE_AXES is defined in + automatically read in. Note that here PRIMITIVE_AXES is defined in band.conf to create the phonon dispersions for the primitive cell. Create phonon dispersion plot with: @@ -121,4 +121,3 @@ parameter is not needed. For further settings and command options, see the general Phonopy documentation :ref:`setting_tags` and :ref:`command_options`, respectively, and for examples, see :ref:`examples_link`. - diff --git a/example/Al-Fleur/IO/out b/example/Al-Fleur/IO/out index d8c309d0..f5f45f27 100644 --- a/example/Al-Fleur/IO/out +++ b/example/Al-Fleur/IO/out @@ -1,8 +1,8 @@ - This output is generated by fleur 32 - * * + This output is generated by fleur 32 + * * * \:/ * * | * - * * + * * This is FLEUR version: fleur 32 @@ -18,7 +18,7 @@ Compiler info: flags : -ffree-line-length-none -Wno-missing-include-dirs -fno-sign-zero -fdefault-real-8 -fdefault-double-8 -fopenmp -I/home/alex/fleur/build/external/libxc-git link flags: -lscalapack-openmpi;/usr/lib/x86_64-linux-gnu/libxml2.so;/usr/lib/x86_64-linux-gnu/liblapack.so;/usr/lib/x86_64-linux-gnu/libblas.so No system architecture specified in Makefile - Additional flags are: CPP_MPI CPP_HDF + Additional flags are: CPP_MPI CPP_HDF group operations on equivalent atoms: @@ -2776,11 +2776,11 @@ gmaxxc = 23.993715 3 49 48 4 49 48 5 49 48 - neq= 1 ncore= 10.000000000000000 - neq= 1 ncore= 20.000000000000000 - neq= 4 ncore= 60.000000000000000 - neq= 1 ncore= 70.000000000000000 - neq= 1 ncore= 80.000000000000000 + neq= 1 ncore= 10.000000000000000 + neq= 1 ncore= 20.000000000000000 + neq= 4 ncore= 60.000000000000000 + neq= 1 ncore= 70.000000000000000 + neq= 1 ncore= 80.000000000000000 zelec= 24.00000000 @@ -3873,9 +3873,9 @@ FERHIS: Fermi-Energy by histogram: --> new fermi energy : 0.282992 htr - valence charge : 24.000000 e - actual charge blw ef-8kt : 23.375000 e - actual charge blw ef+8kt : 24.000000 e + valence charge : 24.000000 e + actual charge blw ef-8kt : 23.375000 e + actual charge blw ef+8kt : 24.000000 e number of occ. states : 250 sum of the valence weights : 12.000000 entropy : 0.257920 *kb htr/K = 0.00000 htr/K @@ -4032,7 +4032,7 @@ FERHIS: Fermi-Energy by histogram: 2. 0. 0.5 -3.4880 2.0000 2. 1. 0.5 -2.1098 2.0000 2. 1. 1.5 -2.0936 4.0000 - atom type 1 (spin 1) + atom type 1 (spin 1) kinetic energy= 0.239028865966E+03 sum of the eigenvalues= -0.129193450604E+03 0.00159165 electrons lost from core. @@ -4043,7 +4043,7 @@ FERHIS: Fermi-Energy by histogram: 2. 0. 0.5 -3.4880 2.0000 2. 1. 0.5 -2.1098 2.0000 2. 1. 1.5 -2.0936 4.0000 - atom type 2 (spin 1) + atom type 2 (spin 1) kinetic energy= 0.239028880915E+03 sum of the eigenvalues= -0.129193461967E+03 0.00159164 electrons lost from core. @@ -4054,7 +4054,7 @@ FERHIS: Fermi-Energy by histogram: 2. 0. 0.5 -3.4880 2.0000 2. 1. 0.5 -2.1098 2.0000 2. 1. 1.5 -2.0936 4.0000 - atom type 3 (spin 1) + atom type 3 (spin 1) kinetic energy= 0.239028895692E+03 sum of the eigenvalues= -0.129193473852E+03 0.00159163 electrons lost from core. @@ -4065,7 +4065,7 @@ FERHIS: Fermi-Energy by histogram: 2. 0. 0.5 -3.4880 2.0000 2. 1. 0.5 -2.1098 2.0000 2. 1. 1.5 -2.0936 4.0000 - atom type 4 (spin 1) + atom type 4 (spin 1) kinetic energy= 0.239028900208E+03 sum of the eigenvalues= -0.129193475630E+03 0.00159163 electrons lost from core. @@ -4076,7 +4076,7 @@ FERHIS: Fermi-Energy by histogram: 2. 0. 0.5 -3.4880 2.0000 2. 1. 0.5 -2.1098 2.0000 2. 1. 1.5 -2.0936 4.0000 - atom type 5 (spin 1) + atom type 5 (spin 1) kinetic energy= 0.239028898073E+03 sum of the eigenvalues= -0.129193472522E+03 0.00159163 electrons lost from core. @@ -4187,7 +4187,7 @@ FERHIS: Fermi-Energy by histogram: FORCES: SURFACE CORRECTION FOR ATOM TYPE 5 FX_SF= 0.000000 0.000000 FY_SF= 0.000000 0.000000 FZ_SF= 0.000000 0.000000 - ***** TOTAL FORCES ON ATOMS ***** + ***** TOTAL FORCES ON ATOMS ***** TOTAL FORCE FOR ATOM TYPE= 1 X= 0.000 Y= 0.014 Z= 0.014 FX_TOT= 0.000000 FY_TOT=-0.000554 FZ_TOT=-0.000554 @@ -5322,9 +5322,9 @@ FERHIS: Fermi-Energy by histogram: --> new fermi energy : 0.282992 htr - valence charge : 24.000000 e - actual charge blw ef-8kt : 23.375000 e - actual charge blw ef+8kt : 24.000000 e + valence charge : 24.000000 e + actual charge blw ef-8kt : 23.375000 e + actual charge blw ef+8kt : 24.000000 e number of occ. states : 250 sum of the valence weights : 12.000000 entropy : 0.257920 *kb htr/K = 0.00000 htr/K @@ -5481,7 +5481,7 @@ FERHIS: Fermi-Energy by histogram: 2. 0. 0.5 -3.4880 2.0000 2. 1. 0.5 -2.1098 2.0000 2. 1. 1.5 -2.0936 4.0000 - atom type 1 (spin 1) + atom type 1 (spin 1) kinetic energy= 0.239028865964E+03 sum of the eigenvalues= -0.129193450591E+03 0.00159165 electrons lost from core. @@ -5492,7 +5492,7 @@ FERHIS: Fermi-Energy by histogram: 2. 0. 0.5 -3.4880 2.0000 2. 1. 0.5 -2.1098 2.0000 2. 1. 1.5 -2.0936 4.0000 - atom type 2 (spin 1) + atom type 2 (spin 1) kinetic energy= 0.239028880912E+03 sum of the eigenvalues= -0.129193461952E+03 0.00159164 electrons lost from core. @@ -5503,7 +5503,7 @@ FERHIS: Fermi-Energy by histogram: 2. 0. 0.5 -3.4880 2.0000 2. 1. 0.5 -2.1098 2.0000 2. 1. 1.5 -2.0936 4.0000 - atom type 3 (spin 1) + atom type 3 (spin 1) kinetic energy= 0.239028895688E+03 sum of the eigenvalues= -0.129193473834E+03 0.00159163 electrons lost from core. @@ -5514,7 +5514,7 @@ FERHIS: Fermi-Energy by histogram: 2. 0. 0.5 -3.4880 2.0000 2. 1. 0.5 -2.1098 2.0000 2. 1. 1.5 -2.0936 4.0000 - atom type 4 (spin 1) + atom type 4 (spin 1) kinetic energy= 0.239028900205E+03 sum of the eigenvalues= -0.129193475615E+03 0.00159163 electrons lost from core. @@ -5525,7 +5525,7 @@ FERHIS: Fermi-Energy by histogram: 2. 0. 0.5 -3.4880 2.0000 2. 1. 0.5 -2.1098 2.0000 2. 1. 1.5 -2.0936 4.0000 - atom type 5 (spin 1) + atom type 5 (spin 1) kinetic energy= 0.239028898071E+03 sum of the eigenvalues= -0.129193472508E+03 0.00159163 electrons lost from core. @@ -5636,7 +5636,7 @@ FERHIS: Fermi-Energy by histogram: FORCES: SURFACE CORRECTION FOR ATOM TYPE 5 FX_SF= 0.000000 0.000000 FY_SF= 0.000000 0.000000 FZ_SF= 0.000000 0.000000 - ***** TOTAL FORCES ON ATOMS ***** + ***** TOTAL FORCES ON ATOMS ***** TOTAL FORCE FOR ATOM TYPE= 1 X= 0.000 Y= 0.014 Z= 0.014 FX_TOT= 0.000000 FY_TOT=-0.000554 FZ_TOT=-0.000554 @@ -5655,24 +5655,24 @@ Total execution time: 685sec ------------------------------------------------- most relevant subroutines: - Total Run 352.70sec= 0h 5min 52sec -> 51.4% - MT part ->non-spherical setup 254.88sec= 0h 4min 14sec -> 37.2% - eigen ->Diagonalization 140.49sec= 0h 2min 20sec -> 20.5% - generation of new ->cdngen: cdncore 128.24sec= 0h 2min 8sec -> 18.7% - generation of pote->Force level 3 (IS) 32.48sec= 0h 0min 32sec -> 4.7% - abcof ->force contributions 27.26sec= 0h 0min 27sec -> 4.0% - cdnval ->Force level 2 23.35sec= 0h 0min 23sec -> 3.4% - generation of pote->Vxc in interstitial 13.17sec= 0h 0min 13sec -> 1.9% - MT part ->spherical setup 10.30sec= 0h 0min 10sec -> 1.5% - cdnval ->pwden 8.71sec= 0h 0min 8sec -> 1.3% + Total Run 352.70sec= 0h 5min 52sec -> 51.4% + MT part ->non-spherical setup 254.88sec= 0h 4min 14sec -> 37.2% + eigen ->Diagonalization 140.49sec= 0h 2min 20sec -> 20.5% + generation of new ->cdngen: cdncore 128.24sec= 0h 2min 8sec -> 18.7% + generation of pote->Force level 3 (IS) 32.48sec= 0h 0min 32sec -> 4.7% + abcof ->force contributions 27.26sec= 0h 0min 27sec -> 4.0% + cdnval ->Force level 2 23.35sec= 0h 0min 23sec -> 3.4% + generation of pote->Vxc in interstitial 13.17sec= 0h 0min 13sec -> 1.9% + MT part ->spherical setup 10.30sec= 0h 0min 10sec -> 1.5% + cdnval ->pwden 8.71sec= 0h 0min 8sec -> 1.3% Sum: 144.6% ------------------------------------------------- Total execution time: 685sec, minimal timing printed:13sec -0 Total Run 685.55sec= 0h 11min 25sec -> 100.0% +0 Total Run 685.55sec= 0h 11min 25sec -> 100.0% 0 measured in submodules: 332.85sec= 0h 5min 32sec - 1 Iteration 685.30sec= 0h 11min 25sec -> 100.0% + 1 Iteration 685.30sec= 0h 11min 25sec -> 100.0% 1 measured in submodules: 685.28sec= 0h 11min 25sec 2 generation of potential 56.28sec= 0h 0min 56sec -> 8.2% (2calls: 27.058sec - 29.221sec) 2 measured in submodules: 56.22sec= 0h 0min 56sec diff --git a/example/Al-Fleur/supercell-001.in b/example/Al-Fleur/supercell-001.in index 8e95fdbe..2e0f79e2 100644 --- a/example/Al-Fleur/supercell-001.in +++ b/example/Al-Fleur/supercell-001.in @@ -2,9 +2,9 @@ Aluminium test Fleur 0.0000000000000000 7.6559999999999997 7.6559999999999997 7.6559999999999997 0.0000000000000000 7.6559999999999997 7.6559999999999997 7.6559999999999997 0.0000000000000000 -1.0 -1.0 1.0 1.0 - +1.0 +1.0 1.0 1.0 + 8 13.1 0.0018471964 -0.0000000000 -0.0000000000 13.1 0.5000000000 0.0000000000 0.0000000000 diff --git a/example/Al-QHA/Al-QHA.py b/example/Al-QHA/Al-QHA.py index c1961f65..f2eb5712 100644 --- a/example/Al-QHA/Al-QHA.py +++ b/example/Al-QHA/Al-QHA.py @@ -1,8 +1,8 @@ -#!/usr/bin/env python - +"""Example of QHA calculation by Al.""" +import numpy as np import yaml from yaml import CLoader as Loader -import numpy as np + from phonopy import PhonopyQHA volumes = [] @@ -15,24 +15,25 @@ for line in open("e-v.dat"): entropy = [] cv = [] fe = [] -for index in range(-5,6): +for index in range(-5, 6): filename = "thermal_properties.yaml-%d" % index print("Reading %s" % filename) - thermal_properties = yaml.load(open(filename), - Loader=Loader)['thermal_properties'] - temperatures = [v['temperature'] for v in thermal_properties] - cv.append([v['heat_capacity'] for v in thermal_properties]) - entropy.append([v['entropy'] for v in thermal_properties]) - fe.append([v['free_energy'] for v in thermal_properties]) - -qha = PhonopyQHA(volumes, - energies, - temperatures=temperatures, - free_energy=np.transpose(fe), - cv=np.transpose(cv), - entropy=np.transpose(entropy), - t_max=400, - verbose=True) + thermal_properties = yaml.load(open(filename), Loader=Loader)["thermal_properties"] + temperatures = [v["temperature"] for v in thermal_properties] + cv.append([v["heat_capacity"] for v in thermal_properties]) + entropy.append([v["entropy"] for v in thermal_properties]) + fe.append([v["free_energy"] for v in thermal_properties]) + +qha = PhonopyQHA( + volumes, + energies, + temperatures=temperatures, + free_energy=np.transpose(fe), + cv=np.transpose(cv), + entropy=np.transpose(entropy), + t_max=400, + verbose=True, +) # qha.plot_helmholtz_volume().show() # qha.plot_volume_temperature().show() diff --git a/example/Al-QHA/POSCAR--1 b/example/Al-QHA/POSCAR--1 index e2a54285..b98aef39 100644 --- a/example/Al-QHA/POSCAR--1 +++ b/example/Al-QHA/POSCAR--1 @@ -9,7 +9,7 @@ Direct 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 - + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/example/Al-QHA/POSCAR--2 b/example/Al-QHA/POSCAR--2 index 619d8e22..bf2c931f 100644 --- a/example/Al-QHA/POSCAR--2 +++ b/example/Al-QHA/POSCAR--2 @@ -9,7 +9,7 @@ Direct 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 - + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/example/Al-QHA/POSCAR--3 b/example/Al-QHA/POSCAR--3 index 775b9ec2..fe9052af 100644 --- a/example/Al-QHA/POSCAR--3 +++ b/example/Al-QHA/POSCAR--3 @@ -9,7 +9,7 @@ Direct 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 - + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/example/Al-QHA/POSCAR--4 b/example/Al-QHA/POSCAR--4 index 1ab05dbf..b65f4aaf 100644 --- a/example/Al-QHA/POSCAR--4 +++ b/example/Al-QHA/POSCAR--4 @@ -9,7 +9,7 @@ Direct 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 - + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/example/Al-QHA/POSCAR--5 b/example/Al-QHA/POSCAR--5 index a48d9c2c..d3187c65 100644 --- a/example/Al-QHA/POSCAR--5 +++ b/example/Al-QHA/POSCAR--5 @@ -9,7 +9,7 @@ Direct 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 - + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/example/Al-QHA/POSCAR-0 b/example/Al-QHA/POSCAR-0 index e194159a..c225b578 100644 --- a/example/Al-QHA/POSCAR-0 +++ b/example/Al-QHA/POSCAR-0 @@ -1,5 +1,5 @@ Al - 1.00000000000000 + 1.00000000000000 4.0393282180880821 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.0393282180880821 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.0393282180880821 @@ -9,7 +9,7 @@ Direct 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 - + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/example/Al-QHA/POSCAR-1 b/example/Al-QHA/POSCAR-1 index eb2bd7d9..2037f7de 100644 --- a/example/Al-QHA/POSCAR-1 +++ b/example/Al-QHA/POSCAR-1 @@ -9,7 +9,7 @@ Direct 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 - + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/example/Al-QHA/POSCAR-2 b/example/Al-QHA/POSCAR-2 index c7b5a809..47b94737 100644 --- a/example/Al-QHA/POSCAR-2 +++ b/example/Al-QHA/POSCAR-2 @@ -9,7 +9,7 @@ Direct 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 - + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/example/Al-QHA/POSCAR-3 b/example/Al-QHA/POSCAR-3 index bb3c2869..0543bdf6 100644 --- a/example/Al-QHA/POSCAR-3 +++ b/example/Al-QHA/POSCAR-3 @@ -9,7 +9,7 @@ Direct 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 - + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/example/Al-QHA/POSCAR-4 b/example/Al-QHA/POSCAR-4 index 0659cd3b..4299fde6 100644 --- a/example/Al-QHA/POSCAR-4 +++ b/example/Al-QHA/POSCAR-4 @@ -9,7 +9,7 @@ Direct 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 - + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/example/Al-QHA/POSCAR-5 b/example/Al-QHA/POSCAR-5 index b313b130..980ab66b 100644 --- a/example/Al-QHA/POSCAR-5 +++ b/example/Al-QHA/POSCAR-5 @@ -9,7 +9,7 @@ Direct 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 - + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/example/Al-QHA/thermal_properties.yaml--1 b/example/Al-QHA/thermal_properties.yaml--1 index 8d86abf0..24e2d908 100644 --- a/example/Al-QHA/thermal_properties.yaml--1 +++ b/example/Al-QHA/thermal_properties.yaml--1 @@ -5015,4 +5015,3 @@ thermal_properties: free_energy: -378.9467176 entropy: 289.4736650 heat_capacity: 99.5473036 - diff --git a/example/Al-QHA/thermal_properties.yaml--2 b/example/Al-QHA/thermal_properties.yaml--2 index 8b7e84bf..c039bb04 100644 --- a/example/Al-QHA/thermal_properties.yaml--2 +++ b/example/Al-QHA/thermal_properties.yaml--2 @@ -5015,4 +5015,3 @@ thermal_properties: free_energy: -366.7327306 entropy: 283.3949646 heat_capacity: 99.5190804 - diff --git a/example/Al-QHA/thermal_properties.yaml--3 b/example/Al-QHA/thermal_properties.yaml--3 index 2ef83b84..3516d0b0 100644 --- a/example/Al-QHA/thermal_properties.yaml--3 +++ b/example/Al-QHA/thermal_properties.yaml--3 @@ -5015,4 +5015,3 @@ thermal_properties: free_energy: -355.1311761 entropy: 277.6245626 heat_capacity: 99.4887894 - diff --git a/example/Al-QHA/thermal_properties.yaml--4 b/example/Al-QHA/thermal_properties.yaml--4 index 3b8e45e9..22f1d2ed 100644 --- a/example/Al-QHA/thermal_properties.yaml--4 +++ b/example/Al-QHA/thermal_properties.yaml--4 @@ -5015,4 +5015,3 @@ thermal_properties: free_energy: -343.8208732 entropy: 272.0025819 heat_capacity: 99.4557211 - diff --git a/example/Al-QHA/thermal_properties.yaml--5 b/example/Al-QHA/thermal_properties.yaml--5 index f09d5bcf..c30cbc49 100644 --- a/example/Al-QHA/thermal_properties.yaml--5 +++ b/example/Al-QHA/thermal_properties.yaml--5 @@ -5015,4 +5015,3 @@ thermal_properties: free_energy: -333.0629769 entropy: 266.6590471 heat_capacity: 99.4204298 - diff --git a/example/Al-QHA/thermal_properties.yaml-0 b/example/Al-QHA/thermal_properties.yaml-0 index 40948bb3..c6258a4b 100644 --- a/example/Al-QHA/thermal_properties.yaml-0 +++ b/example/Al-QHA/thermal_properties.yaml-0 @@ -5015,4 +5015,3 @@ thermal_properties: free_energy: -391.4467304 entropy: 295.6979666 heat_capacity: 99.5729516 - diff --git a/example/Al-QHA/thermal_properties.yaml-1 b/example/Al-QHA/thermal_properties.yaml-1 index c78f27ba..e90863c8 100644 --- a/example/Al-QHA/thermal_properties.yaml-1 +++ b/example/Al-QHA/thermal_properties.yaml-1 @@ -5015,4 +5015,3 @@ thermal_properties: free_energy: -404.3758647 entropy: 302.1390626 heat_capacity: 99.5963768 - diff --git a/example/Al-QHA/thermal_properties.yaml-2 b/example/Al-QHA/thermal_properties.yaml-2 index 79d3e525..5d1b7547 100644 --- a/example/Al-QHA/thermal_properties.yaml-2 +++ b/example/Al-QHA/thermal_properties.yaml-2 @@ -5015,4 +5015,3 @@ thermal_properties: free_energy: -417.8333877 entropy: 308.8463804 heat_capacity: 99.6177832 - diff --git a/example/Al-QHA/thermal_properties.yaml-3 b/example/Al-QHA/thermal_properties.yaml-3 index 6010bec0..ea3223e5 100644 --- a/example/Al-QHA/thermal_properties.yaml-3 +++ b/example/Al-QHA/thermal_properties.yaml-3 @@ -5015,4 +5015,3 @@ thermal_properties: free_energy: -431.7193088 entropy: 315.7698942 heat_capacity: 99.6372002 - diff --git a/example/Al-QHA/thermal_properties.yaml-4 b/example/Al-QHA/thermal_properties.yaml-4 index 8b65c997..c9923596 100644 --- a/example/Al-QHA/thermal_properties.yaml-4 +++ b/example/Al-QHA/thermal_properties.yaml-4 @@ -5015,4 +5015,3 @@ thermal_properties: free_energy: -446.4389062 entropy: 323.1118308 heat_capacity: 99.6550383 - diff --git a/example/Al-QHA/thermal_properties.yaml-5 b/example/Al-QHA/thermal_properties.yaml-5 index af4e020c..f46a25f6 100644 --- a/example/Al-QHA/thermal_properties.yaml-5 +++ b/example/Al-QHA/thermal_properties.yaml-5 @@ -5015,4 +5015,3 @@ thermal_properties: free_energy: -462.0680669 entropy: 330.9100940 heat_capacity: 99.6713363 - diff --git a/example/Al-hiphive/reference_data/POSCAR_prim b/example/Al-hiphive/reference_data/POSCAR_prim index b88c84b0..1f46b4c0 100644 --- a/example/Al-hiphive/reference_data/POSCAR_prim +++ b/example/Al-hiphive/reference_data/POSCAR_prim @@ -1,4 +1,4 @@ -Al +Al 1.0000000000000000 0.0000000000000000 2.0000000000000000 2.0000000000000000 2.0000000000000000 0.0000000000000000 2.0000000000000000 diff --git a/example/Al2O3/Al2O3.py b/example/Al2O3/Al2O3.py index b3617274..7dcbdba7 100644 --- a/example/Al2O3/Al2O3.py +++ b/example/Al2O3/Al2O3.py @@ -1,9 +1,11 @@ -import phonopy +"""Example by corundum Al2O3.""" import numpy as np -phonon = phonopy.load(unitcell_filename="POSCAR-unitcell", - supercell_matrix=[2, 2, 1], - log_level=1) +import phonopy + +phonon = phonopy.load( + unitcell_filename="POSCAR-unitcell", supercell_matrix=[2, 2, 1], log_level=1 +) print("Space group: %s" % phonon.symmetry.get_international_table()) # Example to obtain dynamical matrix @@ -12,7 +14,7 @@ print(dmat) # Example of band structure calculation bands = [] -q_start = np.array([1./3, 1./3, 0]) +q_start = np.array([1.0 / 3, 1.0 / 3, 0]) q_end = np.array([0, 0, 0]) band = [] for i in range(51): @@ -20,30 +22,26 @@ for i in range(51): bands.append(band) q_start = np.array([0, 0, 0]) -q_end = np.array([1./3, 1./3, 1./2]) +q_end = np.array([1.0 / 3, 1.0 / 3, 1.0 / 2]) band = [] for i in range(51): band.append(q_start + (q_end - q_start) / 50 * i) bands.append(band) print("\nPhonon dispersion:") -phonon.run_band_structure(bands, - with_eigenvectors=True, - labels=["X", r"$\Gamma$", "L"]) +phonon.run_band_structure(bands, with_eigenvectors=True, labels=["X", r"$\Gamma$", "L"]) band_plot = phonon.plot_band_structure() band_plot.show() bs = phonon.get_band_structure_dict() -distances = bs['distances'] -frequencies = bs['frequencies'] -qpoints = bs['qpoints'] +distances = bs["distances"] +frequencies = bs["frequencies"] +qpoints = bs["qpoints"] -for (qs_at_segments, - dists_at_segments, - freqs_at_segments) in zip(qpoints, distances, frequencies): +for (qs_at_segments, dists_at_segments, freqs_at_segments) in zip( + qpoints, distances, frequencies +): - for q, d, f in zip(qs_at_segments, - dists_at_segments, - freqs_at_segments): + for q, d, f in zip(qs_at_segments, dists_at_segments, freqs_at_segments): print("# %f %f %f" % tuple(q)) print(("%s " + "%f " * len(f)) % ((d,) + tuple(f))) diff --git a/example/Al2O3/BORN b/example/Al2O3/BORN index f5069dd2..b59b9103 100644 --- a/example/Al2O3/BORN +++ b/example/Al2O3/BORN @@ -1,4 +1,4 @@ # epsilon and Z* of atoms 1 13 - 3.27649624 -0.00000000 0.00000000 -0.00000000 3.27649624 0.00000000 0.00000000 0.00000000 3.21878866 - 2.96008813 -0.02948662 -0.00000000 0.02948662 2.96008813 -0.00000000 -0.00000000 0.00000000 2.92614183 - -2.07328119 0.00000000 0.00000000 -0.00000000 -1.87350298 0.25811770 -0.00000000 0.35087130 -1.95076122 + 3.27649624 -0.00000000 0.00000000 -0.00000000 3.27649624 0.00000000 0.00000000 0.00000000 3.21878866 + 2.96008813 -0.02948662 -0.00000000 0.02948662 2.96008813 -0.00000000 -0.00000000 0.00000000 2.92614183 + -2.07328119 0.00000000 0.00000000 -0.00000000 -1.87350298 0.25811770 -0.00000000 0.35087130 -1.95076122 diff --git a/example/Al2O3/FORCE_SETS b/example/Al2O3/FORCE_SETS index 065405df..d7def58b 100644 --- a/example/Al2O3/FORCE_SETS +++ b/example/Al2O3/FORCE_SETS @@ -1,7 +1,7 @@ -120 -5 +120 +5 -1 +1 0.0059163718384140 0.0000000000000000 0.0080620434301498 -0.1266189400 0.0002383700 -0.1526970400 0.0075193700 0.0003911800 -0.0083948700 @@ -124,7 +124,7 @@ -0.0011203800 0.0030566100 -0.0039680500 0.0003020400 -0.0000725200 -0.0003101900 -1 +1 -0.0059163718384140 0.0000000000000000 -0.0080620434301498 0.1259458600 0.0002316400 0.1538443800 -0.0074937800 -0.0003883900 0.0081817800 @@ -247,7 +247,7 @@ 0.0011789900 -0.0029341800 0.0039442000 -0.0002298100 0.0001892100 0.0003071200 -49 +49 -0.0050000000000000 0.0086602540378444 0.0000000000000000 0.0029185700 -0.0047305700 0.0029613700 -0.0008989700 -0.0004377200 0.0000403600 @@ -370,7 +370,7 @@ -0.0001427000 0.0003438900 -0.0002439500 0.0002183600 0.0001754700 -0.0002816400 -49 +49 0.0050000000000000 -0.0086602540378444 0.0000000000000000 -0.0029323300 0.0047500500 -0.0031733500 0.0009065000 0.0004427100 -0.0002494700 @@ -493,7 +493,7 @@ 0.0002057400 -0.0002308800 0.0002477800 -0.0001509500 -0.0000635300 0.0002845500 -49 +49 0.0000000000000000 0.0000000000000000 0.0100000000000000 -0.0046446700 0.0060312600 -0.0030432100 0.0012550400 0.0006213400 -0.0009905300 @@ -614,4 +614,4 @@ -0.0003822400 0.0004174900 0.0026145700 -0.0002608100 0.0002142700 0.0017369600 -0.0001888100 0.0002120200 0.0021701500 - -0.0002879100 0.0001205600 0.0017374400 \ No newline at end of file + -0.0002879100 0.0001205600 0.0017374400 diff --git a/example/Al2O3/POSCAR-unitcell b/example/Al2O3/POSCAR-unitcell index 1bab98ae..0b32248b 100644 --- a/example/Al2O3/POSCAR-unitcell +++ b/example/Al2O3/POSCAR-unitcell @@ -1,9 +1,9 @@ -generated by phonopy - 1.00000000000000 +generated by phonopy + 1.00000000000000 4.7742263452989944 0.0000000000000000 -0.0000000000000000 -2.3871131726494972 4.1346012984458653 0.0000000000000000 -0.0000000000000000 0.0000000000000000 13.0113593913272219 - Al O + Al O 12 18 Direct 0.3333333333333357 0.6666666666666643 0.0187603745624614 @@ -36,7 +36,7 @@ Direct -0.0000000000000000 0.6941913462119872 0.7500000000000000 0.0275246795453229 0.3608580128786515 0.9166666666666643 0.3058086537880128 0.3058086537880128 0.7500000000000000 - + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/example/CaTiO3/FORCE_SETS b/example/CaTiO3/FORCE_SETS index 2481201f..39e14aca 100644 --- a/example/CaTiO3/FORCE_SETS +++ b/example/CaTiO3/FORCE_SETS @@ -1,7 +1,7 @@ -40 -4 +40 +4 -1 +1 0.0100000000000000 0.0000000000000000 0.0000000000000000 -0.0248901400 0.0000000000 0.0000000000 0.0167876400 0.0000000000 0.0000000000 @@ -44,7 +44,7 @@ 0.0002293600 0.0017021100 0.0000000000 0.0002211100 -0.0016919800 0.0000000000 -9 +9 0.0100000000000000 0.0000000000000000 0.0000000000000000 0.0030065200 0.0111566700 0.0111566700 0.0029655100 -0.0113176800 -0.0113176800 @@ -87,7 +87,7 @@ 0.0012204100 0.0000000000 0.0000169200 -0.0011237500 0.0000000000 -0.0000017100 -17 +17 0.0000000000000000 0.0100000000000000 0.0000000000000000 0.0000000000 -0.0035018100 -0.0071057000 0.0000000000 0.0001983200 -0.0016954400 @@ -130,7 +130,7 @@ 0.0000046600 0.0019401000 0.0000117900 -0.0000046600 0.0019401000 0.0000117900 -17 +17 0.0100000000000000 0.0000000000000000 0.0000000000000000 0.0096564900 -0.0001177700 -0.0001177700 -0.0071742700 0.0000165500 0.0000165500 @@ -171,4 +171,4 @@ 0.0148424900 0.0000000000 0.0263700600 0.0149355400 0.0000000000 -0.0260464500 -0.0000623900 0.0000000000 0.0025879300 - -0.0000345000 0.0000000000 -0.0025610800 \ No newline at end of file + -0.0000345000 0.0000000000 -0.0025610800 diff --git a/example/Cr-castep/FORCE_SETS b/example/Cr-castep/FORCE_SETS index 5ffb81a5..2b8d89ec 100644 --- a/example/Cr-castep/FORCE_SETS +++ b/example/Cr-castep/FORCE_SETS @@ -1,7 +1,7 @@ -16 -1 +16 +1 -1 +1 0.0100000000000000 0.0000000000000000 0.0000000000000000 -0.0530093750 0.0000000000 -0.0000000000 0.0043906250 0.0000000000 0.0000000000 @@ -18,4 +18,4 @@ 0.0065006250 0.0052900000 -0.0052900000 0.0058206250 -0.0058900000 0.0058900000 0.0065006250 -0.0052900000 -0.0052900000 - 0.0058206250 0.0058900000 0.0058900000 \ No newline at end of file + 0.0058206250 0.0058900000 0.0058900000 diff --git a/example/Cr-castep/README b/example/Cr-castep/README index 3dd4c438..c452b798 100644 --- a/example/Cr-castep/README +++ b/example/Cr-castep/README @@ -1,17 +1,17 @@ This is step-by-step example how to calculate phonon dispertion with CASTEP. Spin-polarization example. -1. Generate supercell based on structrural parameters given in unitcell.cell +1. Generate supercell based on structrural parameters given in unitcell.cell file by running: % phonopy -d --dim="2 2 2" --castep -c unitcell.cell -In this example file unitcell.cell contains initial spin values in positions_frac BLOCK. +In this example file unitcell.cell contains initial spin values in positions_frac BLOCK. As well as the value of the U parameter in LDA+U approximation. -2. Use make_displ_dirs.sh bash script to make directories with input files needed to -calculate FORCES for supercells. +2. Use make_displ_dirs.sh bash script to make directories with input files needed to +calculate FORCES for supercells. % make_displ_dirs.sh supercell.param tail.cell -Please note file supercell.param is the standart CASTEP file with paremeters (convergence +Please note file supercell.param is the standart CASTEP file with paremeters (convergence criteria, Ecut, functional name etc.). The file with name tail.cell contains k-mesh description, U parameter value, symmetry operation E, and name of pseudopotential. diff --git a/example/Cr-castep/tail.cell b/example/Cr-castep/tail.cell index e34eba0d..88ba421a 100644 --- a/example/Cr-castep/tail.cell +++ b/example/Cr-castep/tail.cell @@ -24,4 +24,3 @@ SYMMETRY_TOL : 0.000001 kpoint_mp_grid : 8 8 8 kpoint_mp_offset : 0.00000000000000 0.00000000000000 0.00000000000000 - diff --git a/example/Cr-castep/unitcell.cell b/example/Cr-castep/unitcell.cell index 744e4f91..acb43879 100644 --- a/example/Cr-castep/unitcell.cell +++ b/example/Cr-castep/unitcell.cell @@ -2,9 +2,9 @@ %BLOCK lattice_cart ANG - 3.20276584921909 0.00000000000000 0.00000000000000 - 0.00000000000000 3.20276584686211 0.00000000000000 - 0.00000000000000 0.00000000000000 3.20276584686211 + 3.20276584921909 0.00000000000000 0.00000000000000 + 0.00000000000000 3.20276584686211 0.00000000000000 + 0.00000000000000 0.00000000000000 3.20276584686211 %ENDBLOCK lattice_cart %BLOCK cell_constraints @@ -120,4 +120,3 @@ SYMMETRY_TOL : 0.001000 kpoint_mp_grid : 8 8 8 kpoint_mp_offset : 0.500000000000000 0.500000000000000 0.500000000000000 - diff --git a/example/Cr/FORCE_SETS b/example/Cr/FORCE_SETS index dbf36e18..dfdbc5d4 100644 --- a/example/Cr/FORCE_SETS +++ b/example/Cr/FORCE_SETS @@ -1,7 +1,7 @@ -16 -1 +16 +1 -1 +1 0.0100000000000000 0.0000000000000000 0.0000000000000000 -0.1325256200 -0.0000000000 -0.0000000000 0.0649838000 -0.0000000000 0.0000000000 @@ -18,4 +18,4 @@ 0.0070706300 0.0058273200 -0.0058273200 0.0065860300 -0.0056186700 0.0056186700 0.0070706300 -0.0058273200 -0.0058273200 - 0.0065860300 0.0056186700 0.0056186700 \ No newline at end of file + 0.0065860300 0.0056186700 0.0056186700 diff --git a/example/Cr/POSCAR-unitcell b/example/Cr/POSCAR-unitcell index 2631840b..3dfa88ea 100644 --- a/example/Cr/POSCAR-unitcell +++ b/example/Cr/POSCAR-unitcell @@ -7,4 +7,4 @@ 2 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 - 0.5000000000000000 0.5000000000000000 0.5000000000000000 \ No newline at end of file + 0.5000000000000000 0.5000000000000000 0.5000000000000000 diff --git a/example/Cu-QHA/POSCAR-00 b/example/Cu-QHA/POSCAR-00 index dc6e39ca..77557ceb 100644 --- a/example/Cu-QHA/POSCAR-00 +++ b/example/Cu-QHA/POSCAR-00 @@ -9,4 +9,4 @@ Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 - 0.5000000000000000 0.5000000000000000 0.0000000000000000 \ No newline at end of file + 0.5000000000000000 0.5000000000000000 0.0000000000000000 diff --git a/example/Cu-QHA/POSCAR-01 b/example/Cu-QHA/POSCAR-01 index caab548a..43ffdf6c 100644 --- a/example/Cu-QHA/POSCAR-01 +++ b/example/Cu-QHA/POSCAR-01 @@ -9,4 +9,4 @@ Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 - 0.5000000000000000 0.5000000000000000 0.0000000000000000 \ No newline at end of file + 0.5000000000000000 0.5000000000000000 0.0000000000000000 diff --git a/example/Cu-QHA/POSCAR-02 b/example/Cu-QHA/POSCAR-02 index 25ad8b6c..637e0757 100644 --- a/example/Cu-QHA/POSCAR-02 +++ b/example/Cu-QHA/POSCAR-02 @@ -9,4 +9,4 @@ Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 - 0.5000000000000000 0.5000000000000000 0.0000000000000000 \ No newline at end of file + 0.5000000000000000 0.5000000000000000 0.0000000000000000 diff --git a/example/Cu-QHA/POSCAR-03 b/example/Cu-QHA/POSCAR-03 index 30dfa177..bcf79f69 100644 --- a/example/Cu-QHA/POSCAR-03 +++ b/example/Cu-QHA/POSCAR-03 @@ -9,4 +9,4 @@ Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 - 0.5000000000000000 0.5000000000000000 0.0000000000000000 \ No newline at end of file + 0.5000000000000000 0.5000000000000000 0.0000000000000000 diff --git a/example/Cu-QHA/POSCAR-04 b/example/Cu-QHA/POSCAR-04 index ca3d8007..484ecd07 100644 --- a/example/Cu-QHA/POSCAR-04 +++ b/example/Cu-QHA/POSCAR-04 @@ -9,4 +9,4 @@ Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 - 0.5000000000000000 0.5000000000000000 0.0000000000000000 \ No newline at end of file + 0.5000000000000000 0.5000000000000000 0.0000000000000000 diff --git a/example/Cu-QHA/POSCAR-05 b/example/Cu-QHA/POSCAR-05 index 619be7cf..c0b240fc 100644 --- a/example/Cu-QHA/POSCAR-05 +++ b/example/Cu-QHA/POSCAR-05 @@ -9,4 +9,4 @@ Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 - 0.5000000000000000 0.5000000000000000 0.0000000000000000 \ No newline at end of file + 0.5000000000000000 0.5000000000000000 0.0000000000000000 diff --git a/example/Cu-QHA/POSCAR-06 b/example/Cu-QHA/POSCAR-06 index be7bc894..4d6fae1f 100644 --- a/example/Cu-QHA/POSCAR-06 +++ b/example/Cu-QHA/POSCAR-06 @@ -9,4 +9,4 @@ Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 - 0.5000000000000000 0.5000000000000000 0.0000000000000000 \ No newline at end of file + 0.5000000000000000 0.5000000000000000 0.0000000000000000 diff --git a/example/Cu-QHA/POSCAR-07 b/example/Cu-QHA/POSCAR-07 index e57211ae..063516b3 100644 --- a/example/Cu-QHA/POSCAR-07 +++ b/example/Cu-QHA/POSCAR-07 @@ -9,4 +9,4 @@ Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 - 0.5000000000000000 0.5000000000000000 0.0000000000000000 \ No newline at end of file + 0.5000000000000000 0.5000000000000000 0.0000000000000000 diff --git a/example/Cu-QHA/POSCAR-08 b/example/Cu-QHA/POSCAR-08 index ff084d94..e6ea7ef4 100644 --- a/example/Cu-QHA/POSCAR-08 +++ b/example/Cu-QHA/POSCAR-08 @@ -9,4 +9,4 @@ Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 - 0.5000000000000000 0.5000000000000000 0.0000000000000000 \ No newline at end of file + 0.5000000000000000 0.5000000000000000 0.0000000000000000 diff --git a/example/Cu-QHA/POSCAR-09 b/example/Cu-QHA/POSCAR-09 index 2bdfa419..7c37bdd7 100644 --- a/example/Cu-QHA/POSCAR-09 +++ b/example/Cu-QHA/POSCAR-09 @@ -9,4 +9,4 @@ Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 - 0.5000000000000000 0.5000000000000000 0.0000000000000000 \ No newline at end of file + 0.5000000000000000 0.5000000000000000 0.0000000000000000 diff --git a/example/Cu-QHA/POSCAR-10 b/example/Cu-QHA/POSCAR-10 index 8f9756b9..90cac1de 100644 --- a/example/Cu-QHA/POSCAR-10 +++ b/example/Cu-QHA/POSCAR-10 @@ -9,4 +9,4 @@ Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 - 0.5000000000000000 0.5000000000000000 0.0000000000000000 \ No newline at end of file + 0.5000000000000000 0.5000000000000000 0.0000000000000000 diff --git a/example/Cu-QHA/thermal_properties.yaml-00 b/example/Cu-QHA/thermal_properties.yaml-00 index 015ae1b9..1b200ee1 100644 --- a/example/Cu-QHA/thermal_properties.yaml-00 +++ b/example/Cu-QHA/thermal_properties.yaml-00 @@ -6,8 +6,8 @@ unit: entropy: J/K/mol heat_capacity: J/K/mol -natom: 4 -volume: 43.0804791128 +natom: 4 +volume: 43.0804791128 num_modes: 96000 num_integrated_modes: 96000 diff --git a/example/Cu-QHA/thermal_properties.yaml-01 b/example/Cu-QHA/thermal_properties.yaml-01 index 1394e37a..f1618cfd 100644 --- a/example/Cu-QHA/thermal_properties.yaml-01 +++ b/example/Cu-QHA/thermal_properties.yaml-01 @@ -6,8 +6,8 @@ unit: entropy: J/K/mol heat_capacity: J/K/mol -natom: 4 -volume: 43.9779889420 +natom: 4 +volume: 43.9779889420 num_modes: 96000 num_integrated_modes: 96000 diff --git a/example/Cu-QHA/thermal_properties.yaml-02 b/example/Cu-QHA/thermal_properties.yaml-02 index 42921a2c..3ca25093 100644 --- a/example/Cu-QHA/thermal_properties.yaml-02 +++ b/example/Cu-QHA/thermal_properties.yaml-02 @@ -6,8 +6,8 @@ unit: entropy: J/K/mol heat_capacity: J/K/mol -natom: 4 -volume: 44.8754989139 +natom: 4 +volume: 44.8754989139 num_modes: 96000 num_integrated_modes: 96000 diff --git a/example/Cu-QHA/thermal_properties.yaml-03 b/example/Cu-QHA/thermal_properties.yaml-03 index 23941d87..1c63319d 100644 --- a/example/Cu-QHA/thermal_properties.yaml-03 +++ b/example/Cu-QHA/thermal_properties.yaml-03 @@ -6,8 +6,8 @@ unit: entropy: J/K/mol heat_capacity: J/K/mol -natom: 4 -volume: 45.7730090104 +natom: 4 +volume: 45.7730090104 num_modes: 96000 num_integrated_modes: 96000 diff --git a/example/Cu-QHA/thermal_properties.yaml-04 b/example/Cu-QHA/thermal_properties.yaml-04 index b0966489..ac8f75be 100644 --- a/example/Cu-QHA/thermal_properties.yaml-04 +++ b/example/Cu-QHA/thermal_properties.yaml-04 @@ -6,8 +6,8 @@ unit: entropy: J/K/mol heat_capacity: J/K/mol -natom: 4 -volume: 46.6705189090 +natom: 4 +volume: 46.6705189090 num_modes: 96000 num_integrated_modes: 96000 diff --git a/example/Cu-QHA/thermal_properties.yaml-05 b/example/Cu-QHA/thermal_properties.yaml-05 index ee255ee5..ce8721f2 100644 --- a/example/Cu-QHA/thermal_properties.yaml-05 +++ b/example/Cu-QHA/thermal_properties.yaml-05 @@ -6,8 +6,8 @@ unit: entropy: J/K/mol heat_capacity: J/K/mol -natom: 4 -volume: 47.5680287744 +natom: 4 +volume: 47.5680287744 num_modes: 96000 num_integrated_modes: 96000 diff --git a/example/Cu-QHA/thermal_properties.yaml-06 b/example/Cu-QHA/thermal_properties.yaml-06 index ffdb49b3..9d3bdd89 100644 --- a/example/Cu-QHA/thermal_properties.yaml-06 +++ b/example/Cu-QHA/thermal_properties.yaml-06 @@ -6,8 +6,8 @@ unit: entropy: J/K/mol heat_capacity: J/K/mol -natom: 4 -volume: 48.4655386547 +natom: 4 +volume: 48.4655386547 num_modes: 96000 num_integrated_modes: 96000 diff --git a/example/Cu-QHA/thermal_properties.yaml-07 b/example/Cu-QHA/thermal_properties.yaml-07 index dc82bdd8..7b90869f 100644 --- a/example/Cu-QHA/thermal_properties.yaml-07 +++ b/example/Cu-QHA/thermal_properties.yaml-07 @@ -6,8 +6,8 @@ unit: entropy: J/K/mol heat_capacity: J/K/mol -natom: 4 -volume: 49.3630487614 +natom: 4 +volume: 49.3630487614 num_modes: 96000 num_integrated_modes: 96000 diff --git a/example/Cu-QHA/thermal_properties.yaml-08 b/example/Cu-QHA/thermal_properties.yaml-08 index 9440e342..c659c296 100644 --- a/example/Cu-QHA/thermal_properties.yaml-08 +++ b/example/Cu-QHA/thermal_properties.yaml-08 @@ -6,8 +6,8 @@ unit: entropy: J/K/mol heat_capacity: J/K/mol -natom: 4 -volume: 50.2605586587 +natom: 4 +volume: 50.2605586587 num_modes: 96000 num_integrated_modes: 96000 diff --git a/example/Cu-QHA/thermal_properties.yaml-09 b/example/Cu-QHA/thermal_properties.yaml-09 index 51f3217d..6a832a66 100644 --- a/example/Cu-QHA/thermal_properties.yaml-09 +++ b/example/Cu-QHA/thermal_properties.yaml-09 @@ -6,8 +6,8 @@ unit: entropy: J/K/mol heat_capacity: J/K/mol -natom: 4 -volume: 51.1580685636 +natom: 4 +volume: 51.1580685636 num_modes: 96000 num_integrated_modes: 96000 diff --git a/example/Cu-QHA/thermal_properties.yaml-10 b/example/Cu-QHA/thermal_properties.yaml-10 index b3336ca1..45b6a36f 100644 --- a/example/Cu-QHA/thermal_properties.yaml-10 +++ b/example/Cu-QHA/thermal_properties.yaml-10 @@ -6,8 +6,8 @@ unit: entropy: J/K/mol heat_capacity: J/K/mol -natom: 4 -volume: 52.0555787437 +natom: 4 +volume: 52.0555787437 num_modes: 96000 num_integrated_modes: 96000 diff --git a/example/Graphene-siesta/Gr.fdf b/example/Graphene-siesta/Gr.fdf index 5d099ed0..68e44945 100644 --- a/example/Graphene-siesta/Gr.fdf +++ b/example/Graphene-siesta/Gr.fdf @@ -39,4 +39,3 @@ AtomicCoordinatesFormat NotScaledCartesianAng 0.00000000000000 0.00000000000000 0.00000000000000 1 12.011000 1.27500000000000 0.73612159321677 0.00000000000000 1 12.011000 %endblock AtomicCoordinatesAndAtomicSpecies - diff --git a/example/LiF-nosym/FORCE_SETS b/example/LiF-nosym/FORCE_SETS index 5ca1ce00..49b26ddd 100644 --- a/example/LiF-nosym/FORCE_SETS +++ b/example/LiF-nosym/FORCE_SETS @@ -1,7 +1,7 @@ -64 -48 +64 +48 -1 +1 0.0100000000000000 0.0000000000000000 0.0000000000000000 -0.0351793900 0.0000000000 0.0000000000 0.0073702500 0.0000000000 0.0000000000 @@ -68,7 +68,7 @@ 0.0007551800 0.0000000000 -0.0000041900 -0.0007815400 0.0000000000 0.0000006600 -1 +1 -0.0100000000000000 0.0000000000000000 0.0000000000000000 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@@ -3083,7 +3083,7 @@ 0.0000000000 -0.0018401500 0.0000000000 0.0000000000 -0.0005481400 0.0000000000 -57 +57 0.0000000000000000 0.0000000000000000 0.0100000000000000 0.0000000000 0.0000000000 0.0006009300 0.0000000000 0.0000000000 0.0000688000 @@ -3150,7 +3150,7 @@ 0.0000000000 0.0000000000 0.0018429500 0.0000000000 0.0000000000 0.0005496800 -57 +57 0.0000000000000000 0.0000000000000000 -0.0100000000000000 0.0000000000 0.0000000000 -0.0013465400 0.0000000000 0.0000000000 -0.0000781900 diff --git a/example/LiF-nosym/POSCAR b/example/LiF-nosym/POSCAR index 5e5ab429..7bc78ce1 100644 --- a/example/LiF-nosym/POSCAR +++ b/example/LiF-nosym/POSCAR @@ -1,5 +1,5 @@ -Li F - 1.00000000000000 +Li F + 1.00000000000000 4.0611030011359448 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.0611030011359448 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.0611030011359448 @@ -13,7 +13,7 @@ Direct 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 - + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/example/MgB2/FORCE_SETS b/example/MgB2/FORCE_SETS index 9ad73a4e..fe3a09e0 100644 --- a/example/MgB2/FORCE_SETS +++ b/example/MgB2/FORCE_SETS @@ -1,7 +1,7 @@ -54 -2 +54 +2 -1 +1 0.0079439039403258 0.0000000000000000 0.0060740752536396 -0.0567291400 0.0000000000 -0.0437145000 0.0074057100 0.0000000000 -0.0008197500 @@ -58,7 +58,7 @@ 0.0008065100 0.0003768100 0.0008807300 -0.0005610100 0.0044479800 0.0031491600 -19 +19 0.0079439039403258 0.0000000000000000 0.0060740752536396 -0.0005500500 0.0026459600 0.0031424500 0.0001593800 -0.0000032100 0.0000341100 @@ -113,4 +113,4 @@ 0.0007799900 -0.0009255800 0.0002910800 0.0011407900 0.0003750100 -0.0002949900 0.0011504300 -0.0003563500 -0.0002993600 - -0.0008333200 0.0000082200 0.0002940900 \ No newline at end of file + -0.0008333200 0.0000082200 0.0002940900 diff --git a/example/MgB2/MgB2.py b/example/MgB2/MgB2.py index 6f86c0f0..c4ee384f 100644 --- a/example/MgB2/MgB2.py +++ b/example/MgB2/MgB2.py @@ -1,12 +1,13 @@ -import phonopy +"""Example of calculation of irreps of MgB2.""" import numpy as np -phonon = phonopy.load(unitcell_filename="POSCAR-unitcell", - supercell_matrix=[3, 3, 2]) +import phonopy + +phonon = phonopy.load(unitcell_filename="POSCAR-unitcell", supercell_matrix=[3, 3, 2]) print("Space group: %s" % phonon.symmetry.get_international_table()) # Character table -phonon.set_irreps([1./3, 1./3, 0], 1e-4) +phonon.set_irreps([1.0 / 3, 1.0 / 3, 0], 1e-4) ct = phonon.get_irreps() band_indices = ct.get_band_indices() characters = np.rint(ct.get_characters()).real diff --git a/example/MgO/FORCE_SETS b/example/MgO/FORCE_SETS index f9c074e7..15472f86 100644 --- a/example/MgO/FORCE_SETS +++ b/example/MgO/FORCE_SETS @@ -1,7 +1,7 @@ -64 -2 +64 +2 -1 +1 0.0100000000000000 0.0000000000000000 0.0000000000000000 -0.1088198900 0.0000000000 0.0000000000 0.0156863000 0.0000000000 0.0000000000 @@ -68,7 +68,7 @@ 0.0012923900 0.0000000000 -0.0000070500 -0.0014169000 0.0000000000 -0.0000003800 -33 +33 0.0100000000000000 0.0000000000000000 0.0000000000000000 -0.0003358000 -0.0025844000 -0.0025844000 -0.0003213600 0.0025938900 0.0025938900 @@ -133,4 +133,4 @@ -0.0001182900 0.0011847700 0.0000000000 -0.0001301700 -0.0011916700 0.0000000000 -0.0001182900 -0.0011847700 0.0000000000 - -0.0001301700 0.0011916700 0.0000000000 \ No newline at end of file + -0.0001301700 0.0011916700 0.0000000000 diff --git a/example/MgO/POSCAR-unitcell b/example/MgO/POSCAR-unitcell index e05bcd95..342570c9 100644 --- a/example/MgO/POSCAR-unitcell +++ b/example/MgO/POSCAR-unitcell @@ -1,5 +1,5 @@ -Mg O - 1.00000000000000 +Mg O + 1.00000000000000 4.2555564654942897 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.2555564654942888 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.2555564654942897 @@ -13,7 +13,7 @@ Direct 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 - + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/example/NaCl-CRYSTAL/README b/example/NaCl-CRYSTAL/README index fcc3b812..743cd76d 100644 --- a/example/NaCl-CRYSTAL/README +++ b/example/NaCl-CRYSTAL/README @@ -4,7 +4,7 @@ CRYSTAL output file is crystal.o. This is the default file name for the CRYSTAL interface, so, the -c crystal.o parameter is not needed CRYSTAL output file crystal.o includes the Born effective -charges and the dielectric tensor +charges and the dielectric tensor (from FREQCALC-INTENS-INTCPHF, see the input in the beginning of crystal.o) 1) Create displaced supercells: @@ -24,7 +24,7 @@ charges and the dielectric tensor 5) Calculate phonon dispersion data into band.yaml and save band.pdf Take the non-analytical correction into account using --nac (see BORN file): phonopy --crystal --dim="4 4 4" -p -s --nac band.conf - + Plot the phonon dispersion in cm^{-1} units: (factor = CrystalToTHz * THzToCm = 15.633302 * 33.356410) phonopy --crystal --dim="4 4 4" -p -s --nac --factor=521.47083 band.conf diff --git a/example/NaCl-CRYSTAL/crystal.o b/example/NaCl-CRYSTAL/crystal.o index de9568ff..7dab88ea 100644 --- a/example/NaCl-CRYSTAL/crystal.o +++ b/example/NaCl-CRYSTAL/crystal.o @@ -100,7 +100,7 @@ Creating temporary directory /chemtemp/CRY_9310 on node compute-0-0.local PROCESS 10 OF 12 WORKING PROCESS 11 OF 12 WORKING - + ******************************************************************************* * * * CRYSTAL17 * @@ -145,14 +145,14 @@ Creating temporary directory /chemtemp/CRY_9310 on node compute-0-0.local * * ******************************************************************************* EEEEEEEEEE STARTING DATE 10 06 2018 TIME 13:56:02.5 - NaCl at the PBE0/SVP level of theory + NaCl at the PBE0/SVP level of theory CRYSTAL CALCULATION (INPUT ACCORDING TO THE INTERNATIONAL TABLES FOR X-RAY CRYSTALLOGRAPHY) - CRYSTAL FAMILY : CUBIC - CRYSTAL CLASS (GROTH - 1921) : CUBIC HEXAKISOCTAHEDRAL + CRYSTAL FAMILY : CUBIC + CRYSTAL CLASS (GROTH - 1921) : CUBIC HEXAKISOCTAHEDRAL - SPACE GROUP (CENTROSYMMETRIC) : F M 3 M + SPACE GROUP (CENTROSYMMETRIC) : F M 3 M LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - CONVENTIONAL CELL A B C ALPHA BETA GAMMA @@ -187,7 +187,7 @@ Creating temporary directory /chemtemp/CRY_9310 on node compute-0-0.local NUMBER OF SYMMETRY OPERATORS : 48 ******************************************************************************* - * GEOMETRY EDITING - INPUT COORDINATES ARE GIVEN IN ANGSTROM + * GEOMETRY EDITING - INPUT COORDINATES ARE GIVEN IN ANGSTROM ******************************************************************************* GEOMETRY NOW FULLY CONSISTENT WITH THE GROUP @@ -208,11 +208,11 @@ Creating temporary directory /chemtemp/CRY_9310 on node compute-0-0.local ******************************************************************************* LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM PRIMITIVE CELL - CENTRING CODE 5/0 VOLUME= 43.197975 - DENSITY 2.228 g/cm^3 - A B C ALPHA BETA GAMMA + A B C ALPHA BETA GAMMA 3.93845719 3.93845719 3.93845719 60.000000 60.000000 60.000000 ******************************************************************************* ATOMS IN THE ASYMMETRIC UNIT 2 - ATOMS IN THE UNIT CELL: 2 - ATOM X/A Y/B Z/C + ATOM X/A Y/B Z/C ******************************************************************************* 1 T 11 NA 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2 T 17 CL -5.000000000000E-01 5.000000000000E-01 5.000000000000E-01 @@ -222,11 +222,11 @@ Creating temporary directory /chemtemp/CRY_9310 on node compute-0-0.local ******************************************************************************* CRYSTALLOGRAPHIC CELL (VOLUME= 172.79190008) - A B C ALPHA BETA GAMMA + A B C ALPHA BETA GAMMA 5.56981957 5.56981957 5.56981957 90.000000 90.000000 90.000000 COORDINATES IN THE CRYSTALLOGRAPHIC CELL - ATOM X/A Y/B Z/C + ATOM X/A Y/B Z/C ******************************************************************************* 1 T 11 NA 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2 T 17 CL -5.000000000000E-01 5.000000000000E-01 5.000000000000E-01 @@ -305,50 +305,50 @@ Creating temporary directory /chemtemp/CRY_9310 on node compute-0-0.local ATOM X(AU) Y(AU) Z(AU) N. TYPE EXPONENT S COEF P COEF D/F/G COEF ******************************************************************************* 1 NA 0.000 0.000 0.000 - 1 S + 1 S 4.098E+03-5.854E-03 0.000E+00 0.000E+00 6.165E+02-4.365E-02 0.000E+00 0.000E+00 1.400E+02-1.943E-01 0.000E+00 0.000E+00 3.907E+01-4.869E-01 0.000E+00 0.000E+00 1.193E+01-4.188E-01 0.000E+00 0.000E+00 - 2 S + 2 S 2.066E+01 8.595E-02 0.000E+00 0.000E+00 1.984E+00-5.636E-01 0.000E+00 0.000E+00 6.484E-01-5.195E-01 0.000E+00 0.000E+00 - 3 S + 3 S 3.200E-01 1.000E+00 0.000E+00 0.000E+00 - 4- 7 SP + 4- 7 SP 1.600E-01 1.000E+00 1.000E+00 0.000E+00 - 8- 10 P + 8- 10 P 7.540E+01 0.000E+00 1.544E-02 0.000E+00 1.727E+01 0.000E+00 9.974E-02 0.000E+00 5.184E+00 0.000E+00 3.121E-01 0.000E+00 1.660E+00 0.000E+00 4.930E-01 0.000E+00 5.123E-01 0.000E+00 3.242E-01 0.000E+00 2 CL 5.263 5.263 5.263 - 11 S + 11 S 1.045E+04 1.971E-03 0.000E+00 0.000E+00 1.572E+03 1.475E-02 0.000E+00 0.000E+00 3.571E+02 6.668E-02 0.000E+00 0.000E+00 1.003E+02 1.723E-01 0.000E+00 0.000E+00 3.081E+01 1.588E-01 0.000E+00 0.000E+00 - 12 S + 12 S 5.192E+01-1.001E-01 0.000E+00 0.000E+00 5.705E+00 6.084E-01 0.000E+00 0.000E+00 2.351E+00 5.435E-01 0.000E+00 0.000E+00 - 13 S + 13 S 4.973E-01 1.000E+00 0.000E+00 0.000E+00 - 14- 17 SP + 14- 17 SP 2.100E-01 1.000E+00 1.000E+00 0.000E+00 - 18- 20 P + 18- 20 P 3.077E+02 0.000E+00-8.780E-03 0.000E+00 7.210E+01 0.000E+00-6.356E-02 0.000E+00 2.253E+01 0.000E+00-2.402E-01 0.000E+00 7.899E+00 0.000E+00-4.780E-01 0.000E+00 2.877E+00 0.000E+00-3.852E-01 0.000E+00 - 21- 23 P + 21- 23 P 7.736E-01 0.000E+00 1.000E+00 0.000E+00 - 24- 28 D + 24- 28 D 6.500E-01 0.000E+00 0.000E+00 1.000E+00 INFORMATION **** SET_MPP **** PCRYSTAL CALCULATION INFORMATION **** READM2 **** NEW DEFAULT: FOCK/KS MATRIX MIXING SET TO 30 % @@ -402,7 +402,7 @@ Creating temporary directory /chemtemp/CRY_9310 on node compute-0-0.local 25-C( 4 3 1) 26-C( 5 3 1) 27-C( 6 3 1) 28-C( 5 4 1) 29-C( 6 4 2) - DIRECT LATTICE VECTORS COMPON. (A.U.) RECIP. LATTICE VECTORS COMPON. (A.U.) + DIRECT LATTICE VECTORS COMPON. (A.U.) RECIP. LATTICE VECTORS COMPON. (A.U.) X Y Z X Y Z 0.0000000 5.2627168 5.2627168 -0.5969526 0.5969526 0.5969526 5.2627168 0.0000000 5.2627168 0.5969526 -0.5969526 0.5969526 @@ -505,7 +505,7 @@ Creating temporary directory /chemtemp/CRY_9310 on node compute-0-0.local EEEEEEEEEE INT_CALC TERMINATION DATE 10 06 2018 TIME 13:56:02.7 ******************************************************************************* - NaCl at the PBE0/SVP level of theory + NaCl at the PBE0/SVP level of theory CRYSTAL - SCF - TYPE OF CALCULATION : RESTRICTED CLOSED SHELL ******************************************************************************* @@ -1094,7 +1094,7 @@ Creating temporary directory /chemtemp/CRY_9310 on node compute-0-0.local TENSOR IN PRINCIPAL AXES SYSTEM AA 1.812611E+00 BB 1.812611E+00 CC 1.812612E+00 - REFRACTIVE INDICES + REFRACTIVE INDICES AA 1.346332E+00 BB 1.346332E+00 CC 1.346333E+00 OPTICALLY ISOTROPIC CRYSTAL @@ -1171,13 +1171,13 @@ Creating temporary directory /chemtemp/CRY_9310 on node compute-0-0.local THERE ARE NO SYMMETRY ALLOWED DIRECTIONS TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SYMM TELAPSE 36.91 TCPU 36.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_SCREEN TELAPSE 36.91 TCPU 36.82 - + COMPUTING IR TENSOR ALONG DIRECTION X COMPUTING IR TENSOR ALONG DIRECTION Y COMPUTING IR TENSOR ALONG DIRECTION Z - + TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT IR TENSOR TELAPSE 106.00 TCPU 105.84 - + ******************************************************************************* * * @@ -1226,7 +1226,7 @@ Creating temporary directory /chemtemp/CRY_9310 on node compute-0-0.local - ATOMS ISOTOPIC MASS (AMU) FOR FREQUENCY CALCULATION + ATOMS ISOTOPIC MASS (AMU) FOR FREQUENCY CALCULATION 1 NA 22.9898 2 CL 34.9689 @@ -1234,10 +1234,10 @@ Creating temporary directory /chemtemp/CRY_9310 on node compute-0-0.local GENERATING FREQUENCIES. IN PRINCIPLE 3N+1 SCF + GRADIENT CALCULATIONS ARE REQUIRED; FOR EACH OF THEM THE REMAINING POINT SYMMETRY IS INDICATED. - POINT SYMMETRY PERMITS TO GENERATE GRADIENTS FOR DISPLACEMENT B + POINT SYMMETRY PERMITS TO GENERATE GRADIENTS FOR DISPLACEMENT B STARTING FROM THE GRADIENT GENERATED BY DISPLACEMENT A. - N LABEL SYMBOL DISPLACEMENT SYM. + N LABEL SYMBOL DISPLACEMENT SYM. 1 EQUILIBRIUM GEOMETRY 48 @@ -1303,7 +1303,7 @@ Creating temporary directory /chemtemp/CRY_9310 on node compute-0-0.local TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_CALC TELAPSE 106.14 TCPU 105.98 ******************************************************************************* - NaCl at the PBE0/SVP level of theory + NaCl at the PBE0/SVP level of theory CRYSTAL - SCF - TYPE OF CALCULATION : RESTRICTED CLOSED SHELL ******************************************************************************* @@ -1540,7 +1540,7 @@ Creating temporary directory /chemtemp/CRY_9310 on node compute-0-0.local (2) ONLY RELEVANT CLASSES ARE CONSIDERED IN THE CHARACTER TABLE (3) SYMBOLS MAY NOT FULLY COINCIDE WITH THOSE FROM TEXT BOOKS.] - (P, D, RP, RD, STAND FOR PAIRING, DOUBLING, REAL PAIRING AND REAL DOUBLING + (P, D, RP, RD, STAND FOR PAIRING, DOUBLING, REAL PAIRING AND REAL DOUBLING OF THE IRREPS (SEE MANUAL)) CLASS | GROUP OPERATORS (SEE SYMMOPS KEYWORD) @@ -1560,7 +1560,7 @@ Creating temporary directory /chemtemp/CRY_9310 on node compute-0-0.local MULTIP | 1 3 8 6 6 1 3 8 6 6 ------------------------------------------------------------------------------- Fu | 3.00 -1.00 0.00 -1.00 1.00 -3.00 1.00 0.00 1.00 -1.00 - + Fu -(3, 2); @@ -1724,4 +1724,4 @@ CPHF RESTART data fort.31 saved as /home/antti/work/crypho/dev-examples/NaCl-CRY Born charges BORN.DAT saved as /home/antti/work/crypho/dev-examples/NaCl-CRYSTAL-new/fq/crystal.born IR tensor for IRREA TENS_IR.DAT saved as /home/antti/work/crypho/dev-examples/NaCl-CRYSTAL-new/fq/crystal.tensir Temporary directory /chemtemp/CRY_9310 removed from node compute-0-0.local -Date: 2018-06-10 13:58:04 \ No newline at end of file +Date: 2018-06-10 13:58:04 diff --git a/example/NaCl-CRYSTAL/supercell-001.o b/example/NaCl-CRYSTAL/supercell-001.o index 6a39d189..4906f0a9 100644 --- a/example/NaCl-CRYSTAL/supercell-001.o +++ b/example/NaCl-CRYSTAL/supercell-001.o @@ -89,7 +89,7 @@ sent 65104283 bytes received 75 bytes 43402905.33 bytes/sec total size is 65096084 speedup is 1.00 48 PROCESSORS WORKING - + ******************************************************************************* * * * CRYSTAL17 * @@ -134,10 +134,10 @@ total size is 65096084 speedup is 1.00 * * ******************************************************************************* EEEEEEEEEE STARTING DATE 10 06 2018 TIME 14:30:18.6 - Created by Phonopy CRYSTAL interface + Created by Phonopy CRYSTAL interface GEOMETRY INPUT FROM EXTERNAL FILE (FORTRAN UNIT 34) - 3D - CRYSTAL + 3D - CRYSTAL ******************************************************************************* LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - PRIMITIVE CELL @@ -282,11 +282,11 @@ total size is 65096084 speedup is 1.00 ******************************************************************************* LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM PRIMITIVE CELL - CENTRING CODE 1/0 VOLUME= 2764.670401 - DENSITY 2.228 g/cm^3 - A B C ALPHA BETA GAMMA + A B C ALPHA BETA GAMMA 15.75382875 15.75382875 15.75382875 60.000000 60.000000 60.000000 ******************************************************************************* ATOMS IN THE ASYMMETRIC UNIT 128 - ATOMS IN THE UNIT CELL: 128 - ATOM X/A Y/B Z/C + ATOM X/A Y/B Z/C ******************************************************************************* 1 T 11 NA 6.347663261918E-04 1.293161595056E-20 -1.293161595056E-20 2 T 11 NA 2.500000000000E-01 2.019909446387E-18 -2.019909446387E-18 @@ -419,7 +419,7 @@ total size is 65096084 speedup is 1.00 T = ATOM BELONGING TO THE ASYMMETRIC UNIT ******************************************************************************* - * GEOMETRY EDITING - INPUT COORDINATES ARE GIVEN IN ANGSTROM + * GEOMETRY EDITING - INPUT COORDINATES ARE GIVEN IN ANGSTROM ******************************************************************************* GCALCO - MAX INDICES DIRECT LATTICE VECTOR 14 14 14 @@ -430,11 +430,11 @@ total size is 65096084 speedup is 1.00 ******************************************************************************* LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM PRIMITIVE CELL - CENTRING CODE 1/0 VOLUME= 2764.670401 - DENSITY 2.228 g/cm^3 - A B C ALPHA BETA GAMMA + A B C ALPHA BETA GAMMA 15.75382875 15.75382875 15.75382875 60.000000 60.000000 60.000000 ******************************************************************************* ATOMS IN THE ASYMMETRIC UNIT 128 - ATOMS IN THE UNIT CELL: 128 - ATOM X/A Y/B Z/C + ATOM X/A Y/B Z/C ******************************************************************************* 1 T 11 NA 6.347663261918E-04 -9.258804133146E-21 9.258804133146E-21 2 T 11 NA 2.500000000000E-01 -4.776101526044E-18 4.776101526044E-18 @@ -718,21 +718,21 @@ total size is 65096084 speedup is 1.00 ATOM X(AU) Y(AU) Z(AU) N. TYPE EXPONENT S COEF P COEF D/F/G COEF ******************************************************************************* 1 NA 0.000 0.013 0.013 - 1 S + 1 S 4.098E+03-5.854E-03 0.000E+00 0.000E+00 6.165E+02-4.365E-02 0.000E+00 0.000E+00 1.400E+02-1.943E-01 0.000E+00 0.000E+00 3.907E+01-4.869E-01 0.000E+00 0.000E+00 1.193E+01-4.188E-01 0.000E+00 0.000E+00 - 2 S + 2 S 2.066E+01 8.595E-02 0.000E+00 0.000E+00 1.984E+00-5.636E-01 0.000E+00 0.000E+00 6.484E-01-5.195E-01 0.000E+00 0.000E+00 - 3 S + 3 S 3.200E-01 1.000E+00 0.000E+00 0.000E+00 - 4- 7 SP + 4- 7 SP 1.600E-01 1.000E+00 1.000E+00 0.000E+00 - 8- 10 P + 8- 10 P 7.540E+01 0.000E+00 1.544E-02 0.000E+00 1.727E+01 0.000E+00 9.974E-02 0.000E+00 5.184E+00 0.000E+00 3.121E-01 0.000E+00 @@ -802,29 +802,29 @@ total size is 65096084 speedup is 1.00 63 NA 31.576 26.314 26.314 64 NA 31.576 31.576 31.576 65 CL 5.263 21.051 21.051 - 641 S + 641 S 1.045E+04 1.971E-03 0.000E+00 0.000E+00 1.572E+03 1.475E-02 0.000E+00 0.000E+00 3.571E+02 6.668E-02 0.000E+00 0.000E+00 1.003E+02 1.723E-01 0.000E+00 0.000E+00 3.081E+01 1.588E-01 0.000E+00 0.000E+00 - 642 S + 642 S 5.192E+01-1.001E-01 0.000E+00 0.000E+00 5.705E+00 6.084E-01 0.000E+00 0.000E+00 2.351E+00 5.435E-01 0.000E+00 0.000E+00 - 643 S + 643 S 4.973E-01 1.000E+00 0.000E+00 0.000E+00 - 644- 647 SP + 644- 647 SP 2.100E-01 1.000E+00 1.000E+00 0.000E+00 - 648- 650 P + 648- 650 P 3.077E+02 0.000E+00-8.780E-03 0.000E+00 7.210E+01 0.000E+00-6.356E-02 0.000E+00 2.253E+01 0.000E+00-2.402E-01 0.000E+00 7.899E+00 0.000E+00-4.780E-01 0.000E+00 2.877E+00 0.000E+00-3.852E-01 0.000E+00 - 651- 653 P + 651- 653 P 7.736E-01 0.000E+00 1.000E+00 0.000E+00 - 654- 658 D + 654- 658 D 6.500E-01 0.000E+00 0.000E+00 1.000E+00 66 CL 5.263 5.263 5.263 67 CL 5.263 10.525 10.525 @@ -943,7 +943,7 @@ total size is 65096084 speedup is 1.00 *** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF IS = 1) 1-R( 0 0 0) - DIRECT LATTICE VECTORS COMPON. (A.U.) RECIP. LATTICE VECTORS COMPON. (A.U.) + DIRECT LATTICE VECTORS COMPON. (A.U.) RECIP. LATTICE VECTORS COMPON. (A.U.) X Y Z X Y Z 0.0000000 21.0508672 21.0508672 -0.1492382 0.1492382 0.1492382 21.0508672 0.0000000 21.0508672 0.1492382 -0.1492382 0.1492382 @@ -4093,7 +4093,7 @@ total size is 65096084 speedup is 1.00 EEEEEEEEEE INT_CALC TERMINATION DATE 10 06 2018 TIME 14:30:34.7 ******************************************************************************* - Created by Phonopy CRYSTAL interface + Created by Phonopy CRYSTAL interface CRYSTAL - SCF - TYPE OF CALCULATION : RESTRICTED CLOSED SHELL ******************************************************************************* @@ -4246,7 +4246,7 @@ total size is 65096084 speedup is 1.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 122.14 TCPU 121.20 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 122.14 TCPU 121.20 DIIS TEST: 0.58890E+00 AT SCF CYCLE 2 - DIIS ACTIVE - HISTORY: 2 CYCLES - MAXIMUM MEMORY OCCUPIED BY DIIS: 1.661 Mb PER CORE + MAXIMUM MEMORY OCCUPIED BY DIIS: 1.661 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 122.33 TCPU 121.39 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 122.74 TCPU 121.80 INSULATING STATE @@ -4291,7 +4291,7 @@ total size is 65096084 speedup is 1.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 158.43 TCPU 157.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 158.43 TCPU 157.45 DIIS TEST: 0.56993E-03 AT SCF CYCLE 3 - DIIS ACTIVE - HISTORY: 3 CYCLES - MAXIMUM MEMORY OCCUPIED BY DIIS: 2.492 Mb PER CORE + MAXIMUM MEMORY OCCUPIED BY DIIS: 2.492 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 158.62 TCPU 157.63 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 159.02 TCPU 158.04 INSULATING STATE @@ -4336,7 +4336,7 @@ total size is 65096084 speedup is 1.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 194.92 TCPU 193.88 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 194.92 TCPU 193.88 DIIS TEST: 0.96203E-05 AT SCF CYCLE 4 - DIIS ACTIVE - HISTORY: 4 CYCLES - MAXIMUM MEMORY OCCUPIED BY DIIS: 3.322 Mb PER CORE + MAXIMUM MEMORY OCCUPIED BY DIIS: 3.322 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 195.13 TCPU 194.09 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 195.49 TCPU 194.46 INSULATING STATE @@ -4381,7 +4381,7 @@ total size is 65096084 speedup is 1.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 231.34 TCPU 230.26 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 231.34 TCPU 230.26 DIIS TEST: 0.15312E-06 AT SCF CYCLE 5 - DIIS ACTIVE - HISTORY: 5 CYCLES - MAXIMUM MEMORY OCCUPIED BY DIIS: 4.153 Mb PER CORE + MAXIMUM MEMORY OCCUPIED BY DIIS: 4.153 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 231.53 TCPU 230.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 231.93 TCPU 230.85 INSULATING STATE @@ -4426,7 +4426,7 @@ total size is 65096084 speedup is 1.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 267.64 TCPU 266.51 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 267.64 TCPU 266.51 DIIS TEST: 0.69412E-09 AT SCF CYCLE 6 - DIIS ACTIVE - HISTORY: 6 CYCLES - MAXIMUM MEMORY OCCUPIED BY DIIS: 4.983 Mb PER CORE + MAXIMUM MEMORY OCCUPIED BY DIIS: 4.983 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 267.85 TCPU 266.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 268.22 TCPU 267.09 INSULATING STATE @@ -4471,7 +4471,7 @@ total size is 65096084 speedup is 1.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 303.94 TCPU 302.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 303.94 TCPU 302.76 DIIS TEST: 0.19533E-09 AT SCF CYCLE 7 - DIIS ACTIVE - HISTORY: 7 CYCLES - MAXIMUM MEMORY OCCUPIED BY DIIS: 5.814 Mb PER CORE + MAXIMUM MEMORY OCCUPIED BY DIIS: 5.814 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 304.15 TCPU 302.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 304.54 TCPU 303.35 INSULATING STATE @@ -4516,7 +4516,7 @@ total size is 65096084 speedup is 1.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 340.48 TCPU 339.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 340.48 TCPU 339.25 DIIS TEST: 0.28479E-12 AT SCF CYCLE 8 - DIIS ACTIVE - HISTORY: 8 CYCLES - MAXIMUM MEMORY OCCUPIED BY DIIS: 6.645 Mb PER CORE + MAXIMUM MEMORY OCCUPIED BY DIIS: 6.645 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 340.68 TCPU 339.45 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 341.07 TCPU 339.84 INSULATING STATE @@ -4561,7 +4561,7 @@ total size is 65096084 speedup is 1.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 376.75 TCPU 375.47 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 376.75 TCPU 375.47 DIIS TEST: 0.43260E-13 AT SCF CYCLE 9 - DIIS ACTIVE - HISTORY: 9 CYCLES - MAXIMUM MEMORY OCCUPIED BY DIIS: 7.475 Mb PER CORE + MAXIMUM MEMORY OCCUPIED BY DIIS: 7.475 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 376.96 TCPU 375.67 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 377.33 TCPU 376.05 INSULATING STATE @@ -4874,4 +4874,4 @@ MPPcrystal finished normally SCF wavefunction fort.9 saved as /homeappl/home/anttikar/work/test/nacl/MPP/supercell-001.w Temporary directory /tmp/anttikar/CRY_10144 removed from node c840 Temporary directory /tmp/anttikar/CRY_10144 removed from node c839 -Date: 2018-06-10 14:40:13 \ No newline at end of file +Date: 2018-06-10 14:40:13 diff --git a/example/NaCl-CRYSTAL/supercell-002.o b/example/NaCl-CRYSTAL/supercell-002.o index dd67ca56..57bb8b03 100644 --- a/example/NaCl-CRYSTAL/supercell-002.o +++ b/example/NaCl-CRYSTAL/supercell-002.o @@ -89,7 +89,7 @@ sent 65104279 bytes received 75 bytes 43402902.67 bytes/sec total size is 65096084 speedup is 1.00 48 PROCESSORS WORKING - + ******************************************************************************* * * * CRYSTAL17 * @@ -134,10 +134,10 @@ total size is 65096084 speedup is 1.00 * * ******************************************************************************* EEEEEEEEEE STARTING DATE 10 06 2018 TIME 14:30:19.0 - Created by Phonopy CRYSTAL interface + Created by Phonopy CRYSTAL interface GEOMETRY INPUT FROM EXTERNAL FILE (FORTRAN UNIT 34) - 3D - CRYSTAL + 3D - CRYSTAL ******************************************************************************* LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - PRIMITIVE CELL @@ -282,11 +282,11 @@ total size is 65096084 speedup is 1.00 ******************************************************************************* LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM PRIMITIVE CELL - CENTRING CODE 1/0 VOLUME= 2764.670401 - DENSITY 2.228 g/cm^3 - A B C ALPHA BETA GAMMA + A B C ALPHA BETA GAMMA 15.75382875 15.75382875 15.75382875 60.000000 60.000000 60.000000 ******************************************************************************* ATOMS IN THE ASYMMETRIC UNIT 128 - ATOMS IN THE UNIT CELL: 128 - ATOM X/A Y/B Z/C + ATOM X/A Y/B Z/C ******************************************************************************* 1 T 11 NA 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2 T 11 NA 2.500000000000E-01 2.019909446387E-18 -2.019909446387E-18 @@ -419,7 +419,7 @@ total size is 65096084 speedup is 1.00 T = ATOM BELONGING TO THE ASYMMETRIC UNIT ******************************************************************************* - * GEOMETRY EDITING - INPUT COORDINATES ARE GIVEN IN ANGSTROM + * GEOMETRY EDITING - INPUT COORDINATES ARE GIVEN IN ANGSTROM ******************************************************************************* GCALCO - MAX INDICES DIRECT LATTICE VECTOR 14 14 14 @@ -430,11 +430,11 @@ total size is 65096084 speedup is 1.00 ******************************************************************************* LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM PRIMITIVE CELL - CENTRING CODE 1/0 VOLUME= 2764.670401 - DENSITY 2.228 g/cm^3 - A B C ALPHA BETA GAMMA + A B C ALPHA BETA GAMMA 15.75382875 15.75382875 15.75382875 60.000000 60.000000 60.000000 ******************************************************************************* ATOMS IN THE ASYMMETRIC UNIT 128 - ATOMS IN THE UNIT CELL: 128 - ATOM X/A Y/B Z/C + ATOM X/A Y/B Z/C ******************************************************************************* 1 T 11 NA 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 2 T 11 NA 2.500000000000E-01 -4.776101526044E-18 4.776101526044E-18 @@ -718,21 +718,21 @@ total size is 65096084 speedup is 1.00 ATOM X(AU) Y(AU) Z(AU) N. TYPE EXPONENT S COEF P COEF D/F/G COEF ******************************************************************************* 1 NA 0.000 0.000 0.000 - 1 S + 1 S 4.098E+03-5.854E-03 0.000E+00 0.000E+00 6.165E+02-4.365E-02 0.000E+00 0.000E+00 1.400E+02-1.943E-01 0.000E+00 0.000E+00 3.907E+01-4.869E-01 0.000E+00 0.000E+00 1.193E+01-4.188E-01 0.000E+00 0.000E+00 - 2 S + 2 S 2.066E+01 8.595E-02 0.000E+00 0.000E+00 1.984E+00-5.636E-01 0.000E+00 0.000E+00 6.484E-01-5.195E-01 0.000E+00 0.000E+00 - 3 S + 3 S 3.200E-01 1.000E+00 0.000E+00 0.000E+00 - 4- 7 SP + 4- 7 SP 1.600E-01 1.000E+00 1.000E+00 0.000E+00 - 8- 10 P + 8- 10 P 7.540E+01 0.000E+00 1.544E-02 0.000E+00 1.727E+01 0.000E+00 9.974E-02 0.000E+00 5.184E+00 0.000E+00 3.121E-01 0.000E+00 @@ -802,29 +802,29 @@ total size is 65096084 speedup is 1.00 63 NA 31.576 26.314 26.314 64 NA 31.576 31.576 31.576 65 CL 5.263 21.064 21.064 - 641 S + 641 S 1.045E+04 1.971E-03 0.000E+00 0.000E+00 1.572E+03 1.475E-02 0.000E+00 0.000E+00 3.571E+02 6.668E-02 0.000E+00 0.000E+00 1.003E+02 1.723E-01 0.000E+00 0.000E+00 3.081E+01 1.588E-01 0.000E+00 0.000E+00 - 642 S + 642 S 5.192E+01-1.001E-01 0.000E+00 0.000E+00 5.705E+00 6.084E-01 0.000E+00 0.000E+00 2.351E+00 5.435E-01 0.000E+00 0.000E+00 - 643 S + 643 S 4.973E-01 1.000E+00 0.000E+00 0.000E+00 - 644- 647 SP + 644- 647 SP 2.100E-01 1.000E+00 1.000E+00 0.000E+00 - 648- 650 P + 648- 650 P 3.077E+02 0.000E+00-8.780E-03 0.000E+00 7.210E+01 0.000E+00-6.356E-02 0.000E+00 2.253E+01 0.000E+00-2.402E-01 0.000E+00 7.899E+00 0.000E+00-4.780E-01 0.000E+00 2.877E+00 0.000E+00-3.852E-01 0.000E+00 - 651- 653 P + 651- 653 P 7.736E-01 0.000E+00 1.000E+00 0.000E+00 - 654- 658 D + 654- 658 D 6.500E-01 0.000E+00 0.000E+00 1.000E+00 66 CL 5.263 5.263 5.263 67 CL 5.263 10.525 10.525 @@ -943,7 +943,7 @@ total size is 65096084 speedup is 1.00 *** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF IS = 1) 1-R( 0 0 0) - DIRECT LATTICE VECTORS COMPON. (A.U.) RECIP. LATTICE VECTORS COMPON. (A.U.) + DIRECT LATTICE VECTORS COMPON. (A.U.) RECIP. LATTICE VECTORS COMPON. (A.U.) X Y Z X Y Z 0.0000000 21.0508672 21.0508672 -0.1492382 0.1492382 0.1492382 21.0508672 0.0000000 21.0508672 0.1492382 -0.1492382 0.1492382 @@ -4093,7 +4093,7 @@ total size is 65096084 speedup is 1.00 EEEEEEEEEE INT_CALC TERMINATION DATE 10 06 2018 TIME 14:30:35.2 ******************************************************************************* - Created by Phonopy CRYSTAL interface + Created by Phonopy CRYSTAL interface CRYSTAL - SCF - TYPE OF CALCULATION : RESTRICTED CLOSED SHELL ******************************************************************************* @@ -4246,7 +4246,7 @@ total size is 65096084 speedup is 1.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 122.48 TCPU 121.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 122.48 TCPU 121.58 DIIS TEST: 0.58890E+00 AT SCF CYCLE 2 - DIIS ACTIVE - HISTORY: 2 CYCLES - MAXIMUM MEMORY OCCUPIED BY DIIS: 1.661 Mb PER CORE + MAXIMUM MEMORY OCCUPIED BY DIIS: 1.661 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 122.67 TCPU 121.77 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 123.08 TCPU 122.17 INSULATING STATE @@ -4291,7 +4291,7 @@ total size is 65096084 speedup is 1.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 159.00 TCPU 158.05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 159.00 TCPU 158.05 DIIS TEST: 0.56993E-03 AT SCF CYCLE 3 - DIIS ACTIVE - HISTORY: 3 CYCLES - MAXIMUM MEMORY OCCUPIED BY DIIS: 2.492 Mb PER CORE + MAXIMUM MEMORY OCCUPIED BY DIIS: 2.492 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 159.19 TCPU 158.23 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 159.58 TCPU 158.63 INSULATING STATE @@ -4336,7 +4336,7 @@ total size is 65096084 speedup is 1.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 195.52 TCPU 194.51 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 195.52 TCPU 194.51 DIIS TEST: 0.96213E-05 AT SCF CYCLE 4 - DIIS ACTIVE - HISTORY: 4 CYCLES - MAXIMUM MEMORY OCCUPIED BY DIIS: 3.322 Mb PER CORE + MAXIMUM MEMORY OCCUPIED BY DIIS: 3.322 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 195.73 TCPU 194.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 196.12 TCPU 195.11 INSULATING STATE @@ -4381,7 +4381,7 @@ total size is 65096084 speedup is 1.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 232.10 TCPU 231.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 232.10 TCPU 231.03 DIIS TEST: 0.15344E-06 AT SCF CYCLE 5 - DIIS ACTIVE - HISTORY: 5 CYCLES - MAXIMUM MEMORY OCCUPIED BY DIIS: 4.153 Mb PER CORE + MAXIMUM MEMORY OCCUPIED BY DIIS: 4.153 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 232.29 TCPU 231.22 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 232.67 TCPU 231.59 INSULATING STATE @@ -4426,7 +4426,7 @@ total size is 65096084 speedup is 1.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 268.47 TCPU 267.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 268.47 TCPU 267.32 DIIS TEST: 0.86690E-09 AT SCF CYCLE 6 - DIIS ACTIVE - HISTORY: 6 CYCLES - MAXIMUM MEMORY OCCUPIED BY DIIS: 4.983 Mb PER CORE + MAXIMUM MEMORY OCCUPIED BY DIIS: 4.983 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 268.66 TCPU 267.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 269.04 TCPU 267.90 INSULATING STATE @@ -4471,7 +4471,7 @@ total size is 65096084 speedup is 1.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 305.05 TCPU 303.82 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 305.05 TCPU 303.82 DIIS TEST: 0.25946E-09 AT SCF CYCLE 7 - DIIS ACTIVE - HISTORY: 7 CYCLES - MAXIMUM MEMORY OCCUPIED BY DIIS: 5.814 Mb PER CORE + MAXIMUM MEMORY OCCUPIED BY DIIS: 5.814 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 305.22 TCPU 303.99 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 305.64 TCPU 304.42 INSULATING STATE @@ -4516,7 +4516,7 @@ total size is 65096084 speedup is 1.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 341.61 TCPU 340.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 341.61 TCPU 340.31 DIIS TEST: 0.29469E-12 AT SCF CYCLE 8 - DIIS ACTIVE - HISTORY: 8 CYCLES - MAXIMUM MEMORY OCCUPIED BY DIIS: 6.645 Mb PER CORE + MAXIMUM MEMORY OCCUPIED BY DIIS: 6.645 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 341.79 TCPU 340.49 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 342.19 TCPU 340.89 INSULATING STATE @@ -4561,7 +4561,7 @@ total size is 65096084 speedup is 1.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 378.12 TCPU 376.75 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 378.12 TCPU 376.75 DIIS TEST: 0.43931E-13 AT SCF CYCLE 9 - DIIS ACTIVE - HISTORY: 9 CYCLES - MAXIMUM MEMORY OCCUPIED BY DIIS: 7.475 Mb PER CORE + MAXIMUM MEMORY OCCUPIED BY DIIS: 7.475 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 378.30 TCPU 376.93 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 378.69 TCPU 377.31 INSULATING STATE @@ -4874,4 +4874,4 @@ MPPcrystal finished normally SCF wavefunction fort.9 saved as /homeappl/home/anttikar/work/test/nacl/MPP/supercell-002.w Temporary directory /tmp/anttikar/CRY_10274 removed from node c719 Temporary directory /tmp/anttikar/CRY_10274 removed from node c718 -Date: 2018-06-10 14:40:18 \ No newline at end of file +Date: 2018-06-10 14:40:18 diff --git a/example/NaCl-QE/NaCl-001.in b/example/NaCl-QE/NaCl-001.in index e7e200c5..30c4fa36 100644 --- a/example/NaCl-QE/NaCl-001.in +++ b/example/NaCl-QE/NaCl-001.in @@ -89,4 +89,4 @@ ATOMIC_POSITIONS crystal Cl 0.0000000000000000 0.0000000000000000 0.7500000000000001 Cl 0.5000000000000000 0.0000000000000000 0.7500000000000001 Cl 0.0000000000000000 0.5000000000000000 0.7500000000000001 - Cl 0.5000000000000000 0.5000000000000000 0.7500000000000001 \ No newline at end of file + Cl 0.5000000000000000 0.5000000000000000 0.7500000000000001 diff --git a/example/NaCl-QE/NaCl-001.out b/example/NaCl-QE/NaCl-001.out index ac80d080..335ec79b 100644 --- a/example/NaCl-QE/NaCl-001.out +++ b/example/NaCl-QE/NaCl-001.out @@ -1,10 +1,10 @@ - Program PWSCF v.5.4.0 starts on 14Sep2016 at 16:22:52 + Program PWSCF v.5.4.0 starts on 14Sep2016 at 16:22:52 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); - URL http://www.quantum-espresso.org", + URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote @@ -23,14 +23,14 @@ one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) - + Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 644 644 165 49140 49140 6426 Max 645 645 167 49142 49142 6427 Sum 10309 10309 2661 786247 786247 102831 - + bravais-lattice index = 0 @@ -51,14 +51,14 @@ celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) - a(1) = ( 1.000000 0.000000 0.000000 ) - a(2) = ( 0.000000 1.000000 0.000000 ) - a(3) = ( 0.000000 0.000000 1.000000 ) + a(1) = ( 1.000000 0.000000 0.000000 ) + a(2) = ( 0.000000 1.000000 0.000000 ) + a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) - b(1) = ( 1.000000 0.000000 0.000000 ) - b(2) = ( 0.000000 1.000000 0.000000 ) - b(3) = ( 0.000000 0.000000 1.000000 ) + b(1) = ( 1.000000 0.000000 0.000000 ) + b(2) = ( 0.000000 1.000000 0.000000 ) + b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Na read from file: @@ -67,12 +67,12 @@ Pseudo is Projector augmented-wave, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ - Using radial grid of 1121 points, 4 beta functions with: + Using radial grid of 1121 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 - Q(r) pseudized with 0 coefficients + Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: @@ -81,12 +81,12 @@ Pseudo is Projector augmented-wave + core cor, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ - Using radial grid of 1157 points, 4 beta functions with: + Using radial grid of 1157 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 - Q(r) pseudized with 0 coefficients + Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential @@ -189,7 +189,7 @@ starting charge 495.97294, renormalised to 512.00000 Starting wfc are 384 randomized atomic wfcs - Checking if some PAW data can be deallocated... + Checking if some PAW data can be deallocated... total cpu time spent up to now is 4.7 secs @@ -425,7 +425,7 @@ 0.00000000 0.00000427 0.00000000 0.00 0.63 0.00 0.00000000 0.00000000 0.00000427 0.00 0.00 0.63 - + init_run : 4.14s CPU 4.30s WALL ( 1 calls) electrons : 98.15s CPU 99.00s WALL ( 1 calls) forces : 1.60s CPU 1.65s WALL ( 1 calls) @@ -464,14 +464,14 @@ calbec : 9.12s CPU 9.13s WALL ( 53 calls) fft : 0.73s CPU 0.77s WALL ( 167 calls) fftw : 30.10s CPU 30.19s WALL ( 17922 calls) - + Parallel routines fft_scatter : 10.96s CPU 10.94s WALL ( 18089 calls) - + PWSCF : 1m55.79s CPU 1m56.91s WALL - - This run was terminated on: 16:24:49 14Sep2016 + + This run was terminated on: 16:24:49 14Sep2016 =------------------------------------------------------------------------------= JOB DONE. diff --git a/example/NaCl-QE/NaCl-002.in b/example/NaCl-QE/NaCl-002.in index e3dc5659..c3be2ec5 100644 --- a/example/NaCl-QE/NaCl-002.in +++ b/example/NaCl-QE/NaCl-002.in @@ -89,4 +89,4 @@ ATOMIC_POSITIONS crystal Cl 0.0000000000000000 0.0000000000000000 0.7500000000000001 Cl 0.5000000000000000 0.0000000000000000 0.7500000000000001 Cl 0.0000000000000000 0.5000000000000000 0.7500000000000001 - Cl 0.5000000000000000 0.5000000000000000 0.7500000000000001 \ No newline at end of file + Cl 0.5000000000000000 0.5000000000000000 0.7500000000000001 diff --git a/example/NaCl-QE/NaCl-002.out b/example/NaCl-QE/NaCl-002.out index 3c0903cf..8755a11d 100644 --- a/example/NaCl-QE/NaCl-002.out +++ b/example/NaCl-QE/NaCl-002.out @@ -1,10 +1,10 @@ - Program PWSCF v.5.4.0 starts on 14Sep2016 at 16:22:52 + Program PWSCF v.5.4.0 starts on 14Sep2016 at 16:22:52 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); - URL http://www.quantum-espresso.org", + URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote @@ -23,14 +23,14 @@ one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) - + Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 644 644 165 49140 49140 6426 Max 645 645 167 49142 49142 6427 Sum 10309 10309 2661 786247 786247 102831 - + bravais-lattice index = 0 @@ -51,14 +51,14 @@ celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) - a(1) = ( 1.000000 0.000000 0.000000 ) - a(2) = ( 0.000000 1.000000 0.000000 ) - a(3) = ( 0.000000 0.000000 1.000000 ) + a(1) = ( 1.000000 0.000000 0.000000 ) + a(2) = ( 0.000000 1.000000 0.000000 ) + a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) - b(1) = ( 1.000000 0.000000 0.000000 ) - b(2) = ( 0.000000 1.000000 0.000000 ) - b(3) = ( 0.000000 0.000000 1.000000 ) + b(1) = ( 1.000000 0.000000 0.000000 ) + b(2) = ( 0.000000 1.000000 0.000000 ) + b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Na read from file: @@ -67,12 +67,12 @@ Pseudo is Projector augmented-wave, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ - Using radial grid of 1121 points, 4 beta functions with: + Using radial grid of 1121 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 - Q(r) pseudized with 0 coefficients + Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: @@ -81,12 +81,12 @@ Pseudo is Projector augmented-wave + core cor, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ - Using radial grid of 1157 points, 4 beta functions with: + Using radial grid of 1157 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 - Q(r) pseudized with 0 coefficients + Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential @@ -189,7 +189,7 @@ starting charge 495.97294, renormalised to 512.00000 Starting wfc are 384 randomized atomic wfcs - Checking if some PAW data can be deallocated... + Checking if some PAW data can be deallocated... total cpu time spent up to now is 4.6 secs @@ -425,7 +425,7 @@ 0.00000000 0.00000440 0.00000000 0.00 0.65 0.00 0.00000000 0.00000000 0.00000440 0.00 0.00 0.65 - + init_run : 4.08s CPU 4.24s WALL ( 1 calls) electrons : 98.16s CPU 98.98s WALL ( 1 calls) forces : 1.55s CPU 1.59s WALL ( 1 calls) @@ -464,14 +464,14 @@ calbec : 8.78s CPU 8.78s WALL ( 55 calls) fft : 0.72s CPU 0.79s WALL ( 167 calls) fftw : 30.29s CPU 30.37s WALL ( 17986 calls) - + Parallel routines fft_scatter : 8.82s CPU 8.78s WALL ( 18153 calls) - + PWSCF : 1m55.67s CPU 1m56.72s WALL - - This run was terminated on: 16:24:49 14Sep2016 + + This run was terminated on: 16:24:49 14Sep2016 =------------------------------------------------------------------------------= JOB DONE. diff --git a/example/NaCl-QE/NaCl.ph.out b/example/NaCl-QE/NaCl.ph.out index 2d130cec..bb4d5b61 100644 --- a/example/NaCl-QE/NaCl.ph.out +++ b/example/NaCl-QE/NaCl.ph.out @@ -1,10 +1,10 @@ - Program PHONON v.5.4.0 starts on 14Sep2016 at 14:55: 8 + Program PHONON v.5.4.0 starts on 14Sep2016 at 14:55: 8 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); - URL http://www.quantum-espresso.org", + URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote @@ -37,20 +37,20 @@ file Na.pbe-spn-kjpaw_psl.0.2.UPF: wavefunction(s) 2P 3P renormalized file Cl.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 3S 3P renormalized - + Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 214 214 59 8198 8198 1195 Max 217 217 60 8200 8200 1198 Sum 2585 2585 717 98385 98385 14363 - + Check: negative/imaginary core charge= -0.000005 0.000000 Calculation of q = 0.0000000 0.0000000 0.0000000 - + bravais-lattice index = 0 lattice parameter (alat) = 10.7531 a.u. @@ -69,17 +69,17 @@ celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) - a(1) = ( 1.0000 0.0000 0.0000 ) - a(2) = ( 0.0000 1.0000 0.0000 ) - a(3) = ( 0.0000 0.0000 1.0000 ) + a(1) = ( 1.0000 0.0000 0.0000 ) + a(2) = ( 0.0000 1.0000 0.0000 ) + a(3) = ( 0.0000 0.0000 1.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) - b(1) = ( 1.0000 0.0000 0.0000 ) - b(2) = ( 0.0000 1.0000 0.0000 ) - b(3) = ( 0.0000 0.0000 1.0000 ) + b(1) = ( 1.0000 0.0000 0.0000 ) + b(2) = ( 0.0000 1.0000 0.0000 ) + b(3) = ( 0.0000 0.0000 1.0000 ) - Atoms inside the unit cell: + Atoms inside the unit cell: Cartesian axes @@ -93,9 +93,9 @@ 7 Cl 35.4530 tau( 7) = ( 0.00000 0.50000 0.00000 ) 8 Cl 35.4530 tau( 8) = ( 0.00000 0.00000 0.50000 ) - Computing dynamical matrix for + Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) - + 49 Sym.Ops. (with q -> -q+G ) @@ -129,12 +129,12 @@ Pseudo is Projector augmented-wave, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ - Using radial grid of 1121 points, 4 beta functions with: + Using radial grid of 1121 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 - Q(r) pseudized with 0 coefficients + Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: @@ -143,12 +143,12 @@ Pseudo is Projector augmented-wave + core cor, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ - Using radial grid of 1157 points, 4 beta functions with: + Using radial grid of 1157 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 - Q(r) pseudized with 0 coefficients + Q(r) pseudized with 0 coefficients Mode symmetry, O_h (m-3m) point group: @@ -203,7 +203,7 @@ End of electric fields calculation - Dielectric constant in cartesian axis + Dielectric constant in cartesian axis ( 2.472958201 0.000000000 0.000000000 ) ( 0.000000000 2.472958201 0.000000000 ) @@ -211,35 +211,35 @@ Effective charges (d Force / dE) in cartesian axis - atom 1 Na + atom 1 Na Ex ( 1.09924 0.00000 0.00000 ) Ey ( 0.00000 1.09924 0.00000 ) Ez ( 0.00000 0.00000 1.09924 ) - atom 2 Na + atom 2 Na Ex ( 1.09924 0.00000 0.00000 ) Ey ( 0.00000 1.09922 0.00000 ) Ez ( 0.00000 0.00000 1.09922 ) - atom 3 Na + atom 3 Na Ex ( 1.09922 0.00000 0.00000 ) Ey ( 0.00000 1.09924 0.00000 ) Ez ( 0.00000 0.00000 1.09922 ) - atom 4 Na + atom 4 Na Ex ( 1.09922 0.00000 0.00000 ) Ey ( 0.00000 1.09922 0.00000 ) Ez ( 0.00000 0.00000 1.09924 ) - atom 5 Cl + atom 5 Cl Ex ( -1.11106 0.00000 0.00000 ) Ey ( 0.00000 -1.11106 0.00000 ) Ez ( 0.00000 0.00000 -1.11106 ) - atom 6 Cl + atom 6 Cl Ex ( -1.11114 0.00000 0.00000 ) Ey ( 0.00000 -1.11198 0.00000 ) Ez ( 0.00000 0.00000 -1.11198 ) - atom 7 Cl + atom 7 Cl Ex ( -1.11198 0.00000 0.00000 ) Ey ( 0.00000 -1.11114 0.00000 ) Ez ( 0.00000 0.00000 -1.11198 ) - atom 8 Cl + atom 8 Cl Ex ( -1.11198 0.00000 0.00000 ) Ey ( 0.00000 -1.11198 0.00000 ) Ez ( 0.00000 0.00000 -1.11114 ) @@ -272,7 +272,7 @@ End of self-consistent calculation - Convergence has been achieved + Convergence has been achieved Representation # 2 modes # 4 5 6 @@ -302,7 +302,7 @@ End of self-consistent calculation - Convergence has been achieved + Convergence has been achieved Representation # 3 modes # 7 8 9 @@ -329,7 +329,7 @@ End of self-consistent calculation - Convergence has been achieved + Convergence has been achieved Representation # 4 modes # 10 11 12 @@ -359,7 +359,7 @@ End of self-consistent calculation - Convergence has been achieved + Convergence has been achieved Representation # 5 modes # 13 14 15 @@ -389,7 +389,7 @@ End of self-consistent calculation - Convergence has been achieved + Convergence has been achieved Representation # 6 modes # 16 17 18 @@ -419,7 +419,7 @@ End of self-consistent calculation - Convergence has been achieved + Convergence has been achieved Representation # 7 modes # 19 20 21 @@ -443,7 +443,7 @@ End of self-consistent calculation - Convergence has been achieved + Convergence has been achieved Representation # 8 modes # 22 23 24 @@ -471,13 +471,13 @@ End of self-consistent calculation - Convergence has been achieved - + Convergence has been achieved + Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 - Dielectric constant in cartesian axis + Dielectric constant in cartesian axis ( 2.472958201 0.000000000 0.000000000 ) ( 0.000000000 2.472958201 0.000000000 ) @@ -485,42 +485,42 @@ Effective charges (d Force / dE) in cartesian axis - atom 1 Na + atom 1 Na Ex ( 1.09924 0.00000 0.00000 ) Ey ( 0.00000 1.09924 0.00000 ) Ez ( 0.00000 0.00000 1.09924 ) - atom 2 Na + atom 2 Na Ex ( 1.09924 0.00000 0.00000 ) Ey ( 0.00000 1.09922 0.00000 ) Ez ( 0.00000 0.00000 1.09922 ) - atom 3 Na + atom 3 Na Ex ( 1.09922 0.00000 0.00000 ) Ey ( 0.00000 1.09924 0.00000 ) Ez ( 0.00000 0.00000 1.09922 ) - atom 4 Na + atom 4 Na Ex ( 1.09922 0.00000 0.00000 ) Ey ( 0.00000 1.09922 0.00000 ) Ez ( 0.00000 0.00000 1.09924 ) - atom 5 Cl + atom 5 Cl Ex ( -1.11106 0.00000 0.00000 ) Ey ( 0.00000 -1.11106 0.00000 ) Ez ( 0.00000 0.00000 -1.11106 ) - atom 6 Cl + atom 6 Cl Ex ( -1.11114 0.00000 0.00000 ) Ey ( 0.00000 -1.11198 0.00000 ) Ez ( 0.00000 0.00000 -1.11198 ) - atom 7 Cl + atom 7 Cl Ex ( -1.11198 0.00000 0.00000 ) Ey ( 0.00000 -1.11114 0.00000 ) Ez ( 0.00000 0.00000 -1.11198 ) - atom 8 Cl + atom 8 Cl Ex ( -1.11198 0.00000 0.00000 ) Ey ( 0.00000 -1.11198 0.00000 ) Ez ( 0.00000 0.00000 -1.11114 ) Diagonalizing the dynamical matrix - q = ( 0.000000000 0.000000000 0.000000000 ) + q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = 1.098704 [THz] = 36.648806 [cm-1] @@ -551,21 +551,21 @@ Mode symmetry, O_h (m-3m) point group: - freq ( 1 - 3) = 36.6 [cm-1] --> T_1u G_15 G_4- I - freq ( 4 - 6) = 90.3 [cm-1] --> T_2u G_25 G_5- - freq ( 7 - 9) = 90.6 [cm-1] --> T_1u G_15 G_4- I - freq ( 10 - 12) = 145.3 [cm-1] --> T_1u G_15 G_4- I - freq ( 13 - 15) = 152.2 [cm-1] --> T_1u G_15 G_4- I - freq ( 16 - 18) = 156.3 [cm-1] --> T_2u G_25 G_5- - freq ( 19 - 21) = 165.3 [cm-1] --> T_1u G_15 G_4- I - freq ( 22 - 24) = 170.0 [cm-1] --> T_1u G_15 G_4- I - + freq ( 1 - 3) = 36.6 [cm-1] --> T_1u G_15 G_4- I + freq ( 4 - 6) = 90.3 [cm-1] --> T_2u G_25 G_5- + freq ( 7 - 9) = 90.6 [cm-1] --> T_1u G_15 G_4- I + freq ( 10 - 12) = 145.3 [cm-1] --> T_1u G_15 G_4- I + freq ( 13 - 15) = 152.2 [cm-1] --> T_1u G_15 G_4- I + freq ( 16 - 18) = 156.3 [cm-1] --> T_2u G_25 G_5- + freq ( 19 - 21) = 165.3 [cm-1] --> T_1u G_15 G_4- I + freq ( 22 - 24) = 170.0 [cm-1] --> T_1u G_15 G_4- I + PHONON : 37m26.06s CPU 41m53.10s WALL - INITIALIZATION: + INITIALIZATION: phq_setup : 0.04s CPU 0.04s WALL ( 1 calls) phq_init : 11.31s CPU 11.80s WALL ( 1 calls) - + phq_init : 11.31s CPU 11.80s WALL ( 1 calls) set_drhoc : 0.41s CPU 0.41s WALL ( 3 calls) init_vloc : 0.01s CPU 0.01s WALL ( 1 calls) @@ -574,32 +574,32 @@ dvanqq : 0.79s CPU 0.79s WALL ( 1 calls) drho : 9.66s CPU 10.14s WALL ( 1 calls) cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls) - + DIELECTRIC CONSTANT AND EFFECTIVE CHARGES: solve_e : 231.28s CPU 260.53s WALL ( 1 calls) dielec : 0.01s CPU 0.03s WALL ( 1 calls) zstar_eu : 45.23s CPU 48.31s WALL ( 1 calls) - + DYNAMICAL MATRIX: dynmat0 : 0.50s CPU 0.52s WALL ( 1 calls) phqscf : 1957.25s CPU 2191.24s WALL ( 1 calls) dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls) - + phqscf : 1957.25s CPU 2191.24s WALL ( 1 calls) solve_linter : 1954.55s CPU 2188.36s WALL ( 8 calls) drhodv : 2.69s CPU 2.76s WALL ( 8 calls) - + dynmat0 : 0.50s CPU 0.52s WALL ( 1 calls) dynmat_us : 0.19s CPU 0.19s WALL ( 1 calls) d2ionq : 0.03s CPU 0.03s WALL ( 1 calls) dynmatcc : 0.28s CPU 0.29s WALL ( 1 calls) - + dynmat_us : 0.19s CPU 0.19s WALL ( 1 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls) - + phqscf : 1957.25s CPU 2191.24s WALL ( 1 calls) solve_linter : 1954.55s CPU 2188.36s WALL ( 8 calls) - + solve_linter : 1954.55s CPU 2188.36s WALL ( 8 calls) dvqpsi_us : 21.65s CPU 23.86s WALL ( 960 calls) ortho : 8.57s CPU 9.23s WALL ( 3480 calls) @@ -613,27 +613,27 @@ newdq : 4.06s CPU 4.12s WALL ( 57 calls) adddvscf : 4.46s CPU 4.63s WALL ( 2880 calls) drhodvus : 0.03s CPU 0.04s WALL ( 8 calls) - + dvqpsi_us : 21.65s CPU 23.86s WALL ( 960 calls) dvqpsi_us_on : 5.03s CPU 5.22s WALL ( 960 calls) - + cgsolve : 1933.54s CPU 2143.85s WALL ( 3480 calls) ch_psi : 1855.46s CPU 2067.24s WALL ( 107294 calls) - + ch_psi : 1855.46s CPU 2067.24s WALL ( 107294 calls) h_psiq : 1589.26s CPU 1774.95s WALL ( 107294 calls) last : 237.95s CPU 255.04s WALL ( 107294 calls) - + h_psiq : 1589.26s CPU 1774.95s WALL ( 107294 calls) firstfft : 703.09s CPU 762.54s WALL ( 2709650 calls) secondfft : 638.03s CPU 724.92s WALL ( 2709650 calls) add_vuspsi : 63.87s CPU 63.75s WALL ( 107294 calls) - + incdrhoscf : 65.39s CPU 75.73s WALL ( 3480 calls) addusdbec : 3.32s CPU 3.34s WALL ( 3960 calls) - + drhodvus : 0.03s CPU 0.04s WALL ( 8 calls) - + General routines calbec : 156.15s CPU 168.19s WALL ( 235788 calls) fft : 3.34s CPU 3.86s WALL ( 3904 calls) @@ -641,12 +641,12 @@ fftw : 1426.30s CPU 1568.29s WALL ( 5903780 calls) davcio : 3.55s CPU 34.64s WALL ( 16934 calls) write_rec : 0.13s CPU 1.76s WALL ( 65 calls) - - + + PHONON : 37m26.06s CPU 41m53.10s WALL - - This run was terminated on: 15:37: 1 14Sep2016 + + This run was terminated on: 15:37: 1 14Sep2016 =------------------------------------------------------------------------------= JOB DONE. diff --git a/example/NaCl-QE/disp.yaml b/example/NaCl-QE/disp.yaml index 01bbbbd2..9f170bb6 100644 --- a/example/NaCl-QE/disp.yaml +++ b/example/NaCl-QE/disp.yaml @@ -206,4 +206,4 @@ points: mass: 35.453000 - symbol: Cl # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] - mass: 35.453000 \ No newline at end of file + mass: 35.453000 diff --git a/example/NaCl-VASPdfpt/OUTCAR b/example/NaCl-VASPdfpt/OUTCAR index cdedb15d..4071d061 100644 --- a/example/NaCl-VASPdfpt/OUTCAR +++ b/example/NaCl-VASPdfpt/OUTCAR @@ -1,4 +1,4 @@ - vasp.5.2.11 25Nov10 complex + vasp.5.2.11 25Nov10 complex executed on LinuxIFC date 2011.05.26 09:58:57 running on 8 nodes distr: one band on 1 nodes, 8 groups @@ -8,102 +8,102 @@ INCAR: - POTCAR: PAW_PBE Na_pv 05Jan2001 - POTCAR: PAW_PBE Cl 17Jan2003 - POTCAR: PAW_PBE Na_pv 05Jan2001 - VRHFIN =Na: p6s1 - LEXCH = PE - EATOM = 766.0439 eV, 56.3026 Ry - - TITEL = PAW_PBE Na_pv 05Jan2001 - LULTRA = F use ultrasoft PP ? - IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no - RPACOR = 1.800 partial core radius - POMASS = 22.990; ZVAL = 7.000 mass and valenz - RCORE = 2.200 outmost cutoff radius - RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) - ENMAX = 259.561; ENMIN = 194.671 eV - ICORE = 2 local potential - LCOR = T correct aug charges - LPAW = T paw PP - EAUG = 368.056 - DEXC = -.009 - RMAX = 2.862 core radius for proj-oper - RAUG = 1.300 factor for augmentation sphere - RDEP = 2.259 radius for radial grids - QCUT = -4.368; QGAM = 8.735 optimization parameters - - Description - l E TYP RCUT TYP RCUT - 1 .000 23 2.000 - 1 .500 23 2.000 - 0 .000 23 2.200 - 0 1.000 23 2.200 - 2 -.100 23 2.000 - local pseudopotential read in - partial core-charges read in - atomic valenz-charges read in - non local Contribution for L= 1 read in - real space projection operators read in - non local Contribution for L= 1 read in - real space projection operators read in - non local Contribution for L= 0 read in - real space projection operators read in - non local Contribution for L= 0 read in - real space projection operators read in - PAW grid and wavefunctions read in - - number of l-projection operators is LMAX = 4 - number of lm-projection operators is LMMAX = 8 - - POTCAR: PAW_PBE Cl 17Jan2003 - VRHFIN =Cl: s2p5 - LEXCH = PE - EATOM = 409.7259 eV, 30.1140 Ry - - TITEL = PAW_PBE Cl 17Jan2003 - LULTRA = F use ultrasoft PP ? - IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no - RPACOR = 1.500 partial core radius - POMASS = 35.453; ZVAL = 7.000 mass and valenz - RCORE = 1.900 outmost cutoff radius - RWIGS = 2.100; RWIGS = 1.111 wigner-seitz radius (au A) - ENMAX = 280.000; ENMIN = 196.854 eV - ICORE = 2 local potential - LCOR = T correct aug charges - LPAW = T paw PP - EAUG = 356.192 - DEXC = .000 - RMAX = 2.846 core radius for proj-oper - RAUG = 1.300 factor for augmentation sphere - RDEP = 2.020 radius for radial grids - QCUT = -4.392; QGAM = 8.784 optimization parameters - - Description - l E TYP RCUT TYP RCUT - 0 .000 23 1.900 - 0 .000 23 1.900 - 1 .000 23 1.900 - 1 .000 23 1.900 - 2 .000 23 1.900 - local pseudopotential read in - partial core-charges read in - atomic valenz-charges read in - non local Contribution for L= 0 read in - real space projection operators read in - non local Contribution for L= 0 read in - real space projection operators read in - non local Contribution for L= 1 read in - real space projection operators read in - non local Contribution for L= 1 read in - real space projection operators read in - PAW grid and wavefunctions read in - - number of l-projection operators is LMAX = 4 - number of lm-projection operators is LMMAX = 8 - + POTCAR: PAW_PBE Na_pv 05Jan2001 + POTCAR: PAW_PBE Cl 17Jan2003 + POTCAR: PAW_PBE Na_pv 05Jan2001 + VRHFIN =Na: p6s1 + LEXCH = PE + EATOM = 766.0439 eV, 56.3026 Ry - ----------------------------------------------------------------------------- + TITEL = PAW_PBE Na_pv 05Jan2001 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.800 partial core radius + POMASS = 22.990; ZVAL = 7.000 mass and valenz + RCORE = 2.200 outmost cutoff radius + RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A) + ENMAX = 259.561; ENMIN = 194.671 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 368.056 + DEXC = -.009 + RMAX = 2.862 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.259 radius for radial grids + QCUT = -4.368; QGAM = 8.735 optimization parameters + + Description + l E TYP RCUT TYP RCUT + 1 .000 23 2.000 + 1 .500 23 2.000 + 0 .000 23 2.200 + 0 1.000 23 2.200 + 2 -.100 23 2.000 + local pseudopotential read in + partial core-charges read in + atomic valenz-charges read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + POTCAR: PAW_PBE Cl 17Jan2003 + VRHFIN =Cl: s2p5 + LEXCH = PE + EATOM = 409.7259 eV, 30.1140 Ry + + TITEL = PAW_PBE Cl 17Jan2003 + LULTRA = F use ultrasoft PP ? + IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no + RPACOR = 1.500 partial core radius + POMASS = 35.453; ZVAL = 7.000 mass and valenz + RCORE = 1.900 outmost cutoff radius + RWIGS = 2.100; RWIGS = 1.111 wigner-seitz radius (au A) + ENMAX = 280.000; ENMIN = 196.854 eV + ICORE = 2 local potential + LCOR = T correct aug charges + LPAW = T paw PP + EAUG = 356.192 + DEXC = .000 + RMAX = 2.846 core radius for proj-oper + RAUG = 1.300 factor for augmentation sphere + RDEP = 2.020 radius for radial grids + QCUT = -4.392; QGAM = 8.784 optimization parameters + + Description + l E TYP RCUT TYP RCUT + 0 .000 23 1.900 + 0 .000 23 1.900 + 1 .000 23 1.900 + 1 .000 23 1.900 + 2 .000 23 1.900 + local pseudopotential read in + partial core-charges read in + atomic valenz-charges read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 0 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + non local Contribution for L= 1 read in + real space projection operators read in + PAW grid and wavefunctions read in + + number of l-projection operators is LMAX = 4 + number of lm-projection operators is LMMAX = 8 + + + ----------------------------------------------------------------------------- | | | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | @@ -115,7 +115,7 @@ | want to do an extremely accurate calculation you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.) | | | - ----------------------------------------------------------------------------- + ----------------------------------------------------------------------------- PAW_PBE Na_pv 05Jan2001 : energy of atom 1 EATOM= -766.0439 @@ -123,15 +123,15 @@ PAW_PBE Cl 17Jan2003 : energy of atom 2 EATOM= -409.7259 kinetic energy error for atom= 0.0150 (will be added to EATOM!!) - - - POSCAR: Na Cl + + + POSCAR: Na Cl positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 - + -------------------------------------------------------------------------------------------------------- @@ -202,32 +202,32 @@ 62 0.500 0.000 0.750- 63 0.000 0.500 0.750- 64 0.500 0.500 0.750- - + LATTYP: Found a simple cubic cell. ALAT = 11.3806029524 - + Lattice vectors: - + A1 = ( 11.3806029524, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 11.3806029524, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 11.3806029524) Subroutine PRICEL returns following result: - + LATTYP: Found a face centered cubic cell. ALAT = 5.6903014762 - + Lattice vectors: - + A1 = ( 2.8451507381, 2.8451507381, 0.0000000000) A2 = ( 2.8451507381, 0.0000000000, -2.8451507381) A3 = ( 0.0000000000, 2.8451507381, -2.8451507381) - + 32 primitive cells build up your supercell. - + Analysis of symmetry for initial positions (statically): - Routine SETGRP: Setting up the symmetry group for a + Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. @@ -248,29 +248,29 @@ Analysis of symmetry for dynamics (positions and initial velocities): The dynamic configuration has the point symmetry O_h . - - - KPOINTS: Automatic mesh + + + KPOINTS: Automatic mesh Automatic generation of k-mesh. - + Subroutine IBZKPT returns following result: =========================================== - + Found 1 irreducible k-points: - + Following reciprocal coordinates: Coordinates Weight 0.250000 0.250000 0.250000 8.000000 - + Following cartesian coordinates: Coordinates Weight 0.021967 0.021967 0.021967 8.000000 - - + + Subroutine IBZKPT_HF returns following result: ============================================== - + Found 8 k-points in 1st BZ the following 8 k-points will be used (e.g. in the exchange kernel) Following reciprocal coordinates: # in IRBZ @@ -305,8 +305,8 @@ Automatic generation of k-mesh. I would recommend the setting: dimension x,y,z NGX = 64 NGY = 64 NGZ = 64 - SYSTEM = unknown system - POSCAR = Na Cl + SYSTEM = unknown system + POSCAR = Na Cl Startparameter for this run: NWRITE = 2 write-flag & timer @@ -324,7 +324,7 @@ Automatic generation of k-mesh. ENCUT = 300.0 eV 22.05 Ry 4.70 a.u. 16.07 16.07 16.07*2*pi/ulx,y,z ENINI = 300.0 initial cutoff ENAUG = 368.1 eV augmentation charge cutoff - NELM = 60; NELMIN= 5; NELMDL= -5 # of ELM steps + NELM = 60; NELMIN= 5; NELMDL= -5 # of ELM steps EDIFF = 0.1E-07 stopping-criterion for ELM LREAL = F real-space projection LCOMPAT= F compatible to vasp.4.4 @@ -336,7 +336,7 @@ Automatic generation of k-mesh. Ionic relaxation EDIFFG = 0.1E-06 stopping-criterion for IOM NSW = 1 number of steps for IOM - NBLOCK = 1; KBLOCK = 1 inner block; outer block + NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = 8 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation @@ -358,7 +358,7 @@ Automatic generation of k-mesh. ZVAL = 7.00 7.00 Atomic Wigner-Seitz radii RWIGS = -1.00 -1.00 - virtual crystal weights + virtual crystal weights VCA = 1.00 1.00 NELECT = 448.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down @@ -386,14 +386,14 @@ Automatic generation of k-mesh. Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.93E-11 absolut break condition - DEPER = 0.30 relativ break condition + DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 23.03 155.42 Fermi-wavevector in a.u.,A,eV,Ry = 1.100700 2.080021 16.484004 1.211540 Thomas-Fermi vector in A = 2.237115 - + Write flags LWAVE = F write WAVECAR LCHARG = F write CHGCAR @@ -406,7 +406,7 @@ Automatic generation of k-mesh. Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) - IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions + IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: @@ -450,9 +450,9 @@ Automatic generation of k-mesh. using additional bands 48 reciprocal scheme for non local part use partial core corrections - calculate Harris-corrections to forces + calculate Harris-corrections to forces (improved forces if not selfconsistent) - use gradient corrections + use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.20 @@ -471,14 +471,14 @@ Automatic generation of k-mesh. 11.380602952 11.380602952 11.380602952 0.087868807 0.087868807 0.087868807 - - k-points in units of 2pi/SCALE and weight: Automatic mesh + + k-points in units of 2pi/SCALE and weight: Automatic mesh 0.02196720 0.02196720 0.02196720 1.000 - - k-points in reciprocal lattice and weights: Automatic mesh + + k-points in reciprocal lattice and weights: Automatic mesh 0.25000000 0.25000000 0.25000000 1.000 - - position of ions in fractional coordinates (direct lattice) + + position of ions in fractional coordinates (direct lattice) 0.00000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 0.50000000 0.00000000 @@ -543,7 +543,7 @@ Automatic generation of k-mesh. 0.50000000 0.00000000 0.75000000 0.00000000 0.50000000 0.75000000 0.50000000 0.50000000 0.75000000 - + position of ions in cartesian coordinates (Angst): 0.00000000 0.00000000 0.00000000 5.69030148 0.00000000 0.00000000 @@ -609,7 +609,7 @@ Automatic generation of k-mesh. 5.69030148 0.00000000 8.53545221 0.00000000 5.69030148 8.53545221 5.69030148 5.69030148 8.53545221 - + -------------------------------------------------------------------------------------------------------- @@ -620,7 +620,7 @@ Automatic generation of k-mesh. maximum and minimum number of plane-waves per node : 17422 17422 maximum number of plane-waves: 17422 - maximum index in each direction: + maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 15 IXMIN= -16 IYMIN= -16 IZMIN= -16 @@ -642,7 +642,7 @@ Automatic generation of k-mesh. grid : 25395. kBytes one-center: 196. kBytes wavefun : 9757. kBytes - + Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =128 NGY =128 NGZ =128) @@ -650,7 +650,7 @@ Automatic generation of k-mesh. initial charge density was supplied: charge density of overlapping atoms calculated - number of electron 448.0000000 magnetization + number of electron 448.0000000 magnetization keeping initial charge density in first step @@ -682,8 +682,8 @@ Automatic generation of k-mesh. eigenvalue-minimisations : 600 total energy-change (2. order) : 0.4081242E+04 (-0.1636403E+05) - number of electron 448.0000000 magnetization - augmentation part 448.0000000 magnetization + number of electron 448.0000000 magnetization + augmentation part 448.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- @@ -709,7 +709,7 @@ Automatic generation of k-mesh. k-point 1 : 0.2500 0.2500 0.2500 - band No. band energies occupation + band No. band energies occupation 1 -16.7007 2.00000 2 -16.5045 2.00000 3 -16.3696 2.00000 @@ -994,8 +994,8 @@ Automatic generation of k-mesh. eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3801645E+04 (-0.3667033E+04) - number of electron 448.0000000 magnetization - augmentation part 448.0000000 magnetization + number of electron 448.0000000 magnetization + augmentation part 448.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- @@ -1021,7 +1021,7 @@ Automatic generation of k-mesh. k-point 1 : 0.2500 0.2500 0.2500 - band No. band energies occupation + band No. band energies occupation 1 -20.7707 2.00000 2 -20.7616 2.00000 3 -20.7601 2.00000 @@ -1306,8 +1306,8 @@ Automatic generation of k-mesh. eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4823483E+03 (-0.4794872E+03) - number of electron 448.0000000 magnetization - augmentation part 448.0000000 magnetization + number of electron 448.0000000 magnetization + augmentation part 448.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- @@ -1333,7 +1333,7 @@ Automatic generation of k-mesh. k-point 1 : 0.2500 0.2500 0.2500 - band No. band energies occupation + band No. band energies occupation 1 -20.9410 2.00000 2 -20.9399 2.00000 3 -20.9397 2.00000 @@ -1618,8 +1618,8 @@ Automatic generation of k-mesh. eigenvalue-minimisations : 632 total energy-change (2. order) :-0.1963608E+02 (-0.1954831E+02) - number of electron 448.0000000 magnetization - augmentation part 448.0000000 magnetization + number of electron 448.0000000 magnetization + augmentation part 448.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- @@ -1645,7 +1645,7 @@ Automatic generation of k-mesh. k-point 1 : 0.2500 0.2500 0.2500 - band No. band energies occupation + band No. band energies occupation 1 -20.9472 2.00000 2 -20.9472 2.00000 3 -20.9470 2.00000 @@ -1932,8 +1932,8 @@ Automatic generation of k-mesh. eigenvalue-minimisations : 816 total energy-change (2. order) :-0.9282608E+00 (-0.9281479E+00) - number of electron 447.9999923 magnetization - augmentation part 111.8540059 magnetization + number of electron 447.9999923 magnetization + augmentation part 111.8540059 magnetization Broyden mixing: rms(total) = 0.10569E+01 rms(broyden)= 0.10565E+01 @@ -1964,7 +1964,7 @@ Automatic generation of k-mesh. k-point 1 : 0.2500 0.2500 0.2500 - band No. band energies occupation + band No. band energies occupation 1 -20.9477 2.00000 2 -20.9477 2.00000 3 -20.9476 2.00000 @@ -2253,8 +2253,8 @@ Automatic generation of k-mesh. eigenvalue-minimisations : 616 total energy-change (2. order) : 0.6320661E+01 (-0.1521289E+01) - number of electron 447.9999924 magnetization - augmentation part 112.7066975 magnetization + number of electron 447.9999924 magnetization + augmentation part 112.7066975 magnetization Broyden mixing: rms(total) = 0.47069E+00 rms(broyden)= 0.47054E+00 @@ -2289,7 +2289,7 @@ Automatic generation of k-mesh. k-point 1 : 0.2500 0.2500 0.2500 - band No. band energies occupation + band No. band energies occupation 1 -21.3105 2.00000 2 -21.3105 2.00000 3 -21.3105 2.00000 @@ -2578,8 +2578,8 @@ Automatic generation of k-mesh. eigenvalue-minimisations : 656 total energy-change (2. order) : 0.3641354E+00 (-0.2961655E+00) - number of electron 447.9999924 magnetization - augmentation part 113.0662167 magnetization + number of electron 447.9999924 magnetization + augmentation part 113.0662167 magnetization Broyden mixing: rms(total) = 0.25982E+00 rms(broyden)= 0.25974E+00 @@ -2614,7 +2614,7 @@ Automatic generation of k-mesh. k-point 1 : 0.2500 0.2500 0.2500 - band No. band energies occupation + band No. band energies occupation 1 -21.5175 2.00000 2 -21.5175 2.00000 3 -21.5175 2.00000 @@ -2903,8 +2903,8 @@ Automatic generation of k-mesh. eigenvalue-minimisations : 592 total energy-change (2. order) :-0.1886510E+00 (-0.3237876E-01) - number of electron 447.9999924 magnetization - augmentation part 113.0466808 magnetization + number of electron 447.9999924 magnetization + augmentation part 113.0466808 magnetization Broyden mixing: rms(total) = 0.24973E-01 rms(broyden)= 0.24969E-01 @@ -2939,7 +2939,7 @@ Automatic generation of k-mesh. k-point 1 : 0.2500 0.2500 0.2500 - band No. band energies occupation + band No. band energies occupation 1 -21.6311 2.00000 2 -21.6311 2.00000 3 -21.6311 2.00000 @@ -3228,8 +3228,8 @@ Automatic generation of k-mesh. eigenvalue-minimisations : 768 total energy-change (2. order) :-0.3856762E-02 (-0.1318245E-02) - number of electron 447.9999924 magnetization - augmentation part 113.0551671 magnetization + number of electron 447.9999924 magnetization + augmentation part 113.0551671 magnetization Broyden mixing: rms(total) = 0.17176E-01 rms(broyden)= 0.17174E-01 @@ -3264,7 +3264,7 @@ Automatic generation of k-mesh. k-point 1 : 0.2500 0.2500 0.2500 - band No. band energies occupation + band No. band energies occupation 1 -21.6393 2.00000 2 -21.6393 2.00000 3 -21.6393 2.00000 @@ -3553,8 +3553,8 @@ Automatic generation of k-mesh. eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4080947E-02 (-0.6721526E-03) - number of electron 447.9999924 magnetization - augmentation part 113.0690780 magnetization + number of electron 447.9999924 magnetization + augmentation part 113.0690780 magnetization Broyden mixing: rms(total) = 0.38122E-02 rms(broyden)= 0.38088E-02 @@ -3589,7 +3589,7 @@ Automatic generation of k-mesh. k-point 1 : 0.2500 0.2500 0.2500 - band No. band energies occupation + band No. band energies occupation 1 -21.6498 2.00000 2 -21.6498 2.00000 3 -21.6498 2.00000 @@ -3878,8 +3878,8 @@ Automatic generation of k-mesh. eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1043778E-03 (-0.2840770E-04) - number of electron 447.9999924 magnetization - augmentation part 113.0665644 magnetization + number of electron 447.9999924 magnetization + augmentation part 113.0665644 magnetization Broyden mixing: rms(total) = 0.65532E-03 rms(broyden)= 0.65528E-03 @@ -3914,7 +3914,7 @@ Automatic generation of k-mesh. k-point 1 : 0.2500 0.2500 0.2500 - band No. band energies occupation + band No. band energies occupation 1 -21.6493 2.00000 2 -21.6493 2.00000 3 -21.6493 2.00000 @@ -4203,8 +4203,8 @@ Automatic generation of k-mesh. eigenvalue-minimisations : 712 total energy-change (2. order) :-0.6714312E-05 (-0.2507136E-05) - number of electron 447.9999924 magnetization - augmentation part 113.0653980 magnetization + number of electron 447.9999924 magnetization + augmentation part 113.0653980 magnetization Broyden mixing: rms(total) = 0.23822E-03 rms(broyden)= 0.23806E-03 @@ -4239,7 +4239,7 @@ Automatic generation of k-mesh. k-point 1 : 0.2500 0.2500 0.2500 - band No. band energies occupation + band No. band energies occupation 1 -21.6486 2.00000 2 -21.6486 2.00000 3 -21.6486 2.00000 @@ -4528,8 +4528,8 @@ Automatic generation of k-mesh. eigenvalue-minimisations : 680 total energy-change (2. order) :-0.3906847E-05 (-0.4620716E-06) - number of electron 447.9999924 magnetization - augmentation part 113.0658671 magnetization + number of electron 447.9999924 magnetization + augmentation part 113.0658671 magnetization Broyden mixing: rms(total) = 0.25721E-03 rms(broyden)= 0.25717E-03 @@ -4564,7 +4564,7 @@ Automatic generation of k-mesh. k-point 1 : 0.2500 0.2500 0.2500 - band No. band energies occupation + band No. band energies occupation 1 -21.6486 2.00000 2 -21.6486 2.00000 3 -21.6486 2.00000 @@ -4853,8 +4853,8 @@ Automatic generation of k-mesh. eigenvalue-minimisations : 632 total energy-change (2. order) : 0.2903056E-05 (-0.1349019E-06) - number of electron 447.9999924 magnetization - augmentation part 113.0656007 magnetization + number of electron 447.9999924 magnetization + augmentation part 113.0656007 magnetization Broyden mixing: rms(total) = 0.57254E-04 rms(broyden)= 0.57143E-04 @@ -4889,7 +4889,7 @@ Automatic generation of k-mesh. k-point 1 : 0.2500 0.2500 0.2500 - band No. band energies occupation + band No. band energies occupation 1 -21.6485 2.00000 2 -21.6485 2.00000 3 -21.6485 2.00000 @@ -5178,8 +5178,8 @@ Automatic generation of k-mesh. eigenvalue-minimisations : 584 total energy-change (2. order) :-0.6624759E-06 (-0.1555245E-07) - number of electron 447.9999924 magnetization - augmentation part 113.0656318 magnetization + number of electron 447.9999924 magnetization + augmentation part 113.0656318 magnetization Broyden mixing: rms(total) = 0.24378E-04 rms(broyden)= 0.24372E-04 @@ -5214,7 +5214,7 @@ Automatic generation of k-mesh. k-point 1 : 0.2500 0.2500 0.2500 - band No. band energies occupation + band No. band energies occupation 1 -21.6486 2.00000 2 -21.6486 2.00000 3 -21.6486 2.00000 @@ -5503,8 +5503,8 @@ Automatic generation of k-mesh. eigenvalue-minimisations : 480 total energy-change (2. order) : 0.2088782E-06 (-0.1940745E-08) - number of electron 447.9999924 magnetization - augmentation part 113.0656222 magnetization + number of electron 447.9999924 magnetization + augmentation part 113.0656222 magnetization Broyden mixing: rms(total) = 0.41186E-05 rms(broyden)= 0.41084E-05 @@ -5540,7 +5540,7 @@ Automatic generation of k-mesh. k-point 1 : 0.2500 0.2500 0.2500 - band No. band energies occupation + band No. band energies occupation 1 -21.6485 2.00000 2 -21.6485 2.00000 3 -21.6485 2.00000 @@ -5829,8 +5829,8 @@ Automatic generation of k-mesh. eigenvalue-minimisations : 416 total energy-change (2. order) :-0.2987508E-07 ( 0.7843926E-10) - number of electron 447.9999924 magnetization - augmentation part 113.0656126 magnetization + number of electron 447.9999924 magnetization + augmentation part 113.0656126 magnetization Broyden mixing: rms(total) = 0.16247E-05 rms(broyden)= 0.16237E-05 @@ -5866,7 +5866,7 @@ Automatic generation of k-mesh. k-point 1 : 0.2500 0.2500 0.2500 - band No. band energies occupation + band No. band energies occupation 1 -21.6485 2.00000 2 -21.6485 2.00000 3 -21.6485 2.00000 @@ -6153,8 +6153,8 @@ Automatic generation of k-mesh. eigenvalue-minimisations : 400 total energy-change (2. order) :-0.5638867E-08 ( 0.2252840E-09) - number of electron 447.9999924 magnetization - augmentation part 113.0656126 magnetization + number of electron 447.9999924 magnetization + augmentation part 113.0656126 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- @@ -6194,14 +6194,14 @@ Automatic generation of k-mesh. 51 -93.5723 52 -93.5723 53 -93.5723 54 -93.5723 55 -93.5723 56 -93.5723 57 -93.5723 58 -93.5723 59 -93.5723 60 -93.5723 61 -93.5723 62 -93.5723 63 -93.5723 64 -93.5723 - - - + + + E-fermi : 0.1379 XC(G=0): -8.0554 alpha+bet : -7.9814 k-point 1 : 0.2500 0.2500 0.2500 - band No. band energies occupation + band No. band energies occupation 1 -21.6485 2.00000 2 -21.6485 2.00000 3 -21.6485 2.00000 @@ -6482,7 +6482,7 @@ Automatic generation of k-mesh. soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line - + pseudopotential strength for first ion, spin component: 1 -24.951 0.000 0.000 14.285 0.000 0.000 0.000 0.000 0.000 -24.951 0.000 0.000 14.285 0.000 0.000 0.000 @@ -6614,8 +6614,8 @@ Automatic generation of k-mesh. 0.135E-12 -.302E-12 -.274E-11 0.905E-13 0.698E-14 0.285E-13 0.394E-24 0.580E-24 0.775E-25 -.528E-13 -.931E-13 0.223E-12 ----------------------------------------------------------------------------------------------- 0.148E-10 0.401E-10 0.533E-10 0.522E-13 0.639E-13 0.350E-13 0.352E-22 -.366E-22 0.126E-22 -.574E-12 0.599E-13 0.262E-12 - - + + POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 @@ -6695,7 +6695,7 @@ Automatic generation of k-mesh. free energy TOTEN = -216.828297 eV energy without entropy= -216.828297 energy(sigma->0) = -216.828297 - + -------------------------------------------------------------------------------------------------------- @@ -6707,12 +6707,12 @@ Automatic generation of k-mesh. -------------------------------------------------------------------------------------------------------- - + Found 2 degrees of freedom: ---------------------------------------------- - - directions for atom 1: x - directions for atom 33: x + + directions for atom 1: x + directions for atom 33: x Linear response reoptimize wavefunctions Linear response: Degrees of freedom DOF = 2 @@ -6720,29 +6720,29 @@ Automatic generation of k-mesh. Degree of freedom: 1/ 2 LATTYP: Found a simple cubic cell. ALAT = 11.3806029524 - + Lattice vectors: - + A1 = ( 11.3806029524, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 11.3806029524, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 11.3806029524) Subroutine PRICEL returns following result: - + LATTYP: Found a face centered cubic cell. ALAT = 5.6903014762 - + Lattice vectors: - + A1 = ( 2.8451507381, 2.8451507381, 0.0000000000) A2 = ( 2.8451507381, 0.0000000000, -2.8451507381) A3 = ( 0.0000000000, 2.8451507381, -2.8451507381) - + 32 primitive cells build up your supercell. - + Analysis of symmetry for initial positions (statically): - Routine SETGRP: Setting up the symmetry group for a + Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. @@ -7125,7 +7125,7 @@ The dynamic configuration has the point symmetry C_4v. energy without entropy = -0.13734204 k-point 1 : 0.2500 0.2500 0.2500 - band No. band energies occupation + band No. band energies occupation 1 -0.0001 0.00000 2 0.0000 0.00000 3 0.0001 0.00000 @@ -7498,29 +7498,29 @@ The dynamic configuration has the point symmetry C_4v. Degree of freedom: 2/ 2 LATTYP: Found a simple cubic cell. ALAT = 11.3806029524 - + Lattice vectors: - + A1 = ( 11.3806029524, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 11.3806029524, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 11.3806029524) Subroutine PRICEL returns following result: - + LATTYP: Found a face centered cubic cell. ALAT = 5.6903014762 - + Lattice vectors: - + A1 = ( 2.8451507381, 2.8451507381, 0.0000000000) A2 = ( 2.8451507381, 0.0000000000, -2.8451507381) A3 = ( 0.0000000000, 2.8451507381, -2.8451507381) - + 32 primitive cells build up your supercell. - + Analysis of symmetry for initial positions (statically): - Routine SETGRP: Setting up the symmetry group for a + Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. @@ -7869,7 +7869,7 @@ The dynamic configuration has the point symmetry C_1h. energy without entropy = -0.16689502 k-point 1 : 0.2500 0.2500 0.2500 - band No. band energies occupation + band No. band energies occupation 1 -0.0001 0.00000 2 0.0000 0.00000 3 0.0000 0.00000 @@ -8144,7 +8144,7 @@ The dynamic configuration has the point symmetry C_1h. 272 0.0268 0.00000 k-point 2 : -0.2500 0.2500 0.2500 - band No. band energies occupation + band No. band energies occupation 1 -0.0001 0.00000 2 0.0000 0.00000 3 0.0000 0.00000 @@ -8419,7 +8419,7 @@ The dynamic configuration has the point symmetry C_1h. 272 0.0243 0.00000 k-point 3 : 0.2500 -0.2500 0.2500 - band No. band energies occupation + band No. band energies occupation 1 -0.0001 0.00000 2 0.0000 0.00000 3 0.0000 0.00000 @@ -8790,29 +8790,29 @@ The dynamic configuration has the point symmetry C_1h. LATTYP: Found a simple cubic cell. ALAT = 11.3806029524 - + Lattice vectors: - + A1 = ( 11.3806029524, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 11.3806029524, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 11.3806029524) Subroutine PRICEL returns following result: - + LATTYP: Found a face centered cubic cell. ALAT = 5.6903014762 - + Lattice vectors: - + A1 = ( 2.8451507381, 2.8451507381, 0.0000000000) A2 = ( 2.8451507381, 0.0000000000, -2.8451507381) A3 = ( 0.0000000000, 2.8451507381, -2.8451507381) - + 32 primitive cells build up your supercell. - + Analysis of symmetry for initial positions (statically): - Routine SETGRP: Setting up the symmetry group for a + Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. @@ -9291,10 +9291,10 @@ The dynamic configuration has the point symmetry O_h . -------------------------------------------------------------------------------------------------------- - + SECOND DERIVATIVES (NOT SYMMETRIZED) ------------------------------------ - 1X 1Y 1Z 2X 2Y 2Z 3X 3Y 3Z 4X 4Y 4Z 5X 5Y 5Z 6X 6Y 6Z 7X 7Y 7Z 8X 8Y 8Z 9X 9Y 9Z 10X 10Y 10Z 11X 11Y 11Z 12X 12Y 12Z 13X 13Y 13Z 14X 14Y 14Z 15X 15Y 15Z 16X 16Y 16Z 17X 17Y 17Z 18X 18Y 18Z 19X 19Y 19Z 20X 20Y 20Z 21X 21Y 21Z 22X 22Y 22Z 23X 23Y 23Z 24X 24Y 24Z 25X 25Y 25Z 26X 26Y 26Z 27X 27Y 27Z 28X 28Y 28Z 29X 29Y 29Z 30X 30Y 30Z 31X 31Y 31Z 32X 32Y 32Z 33X 33Y 33Z 34X 34Y 34Z 35X 35Y 35Z 36X 36Y 36Z 37X 37Y 37Z 38X 38Y 38Z 39X 39Y 39Z 40X 40Y 40Z 41X 41Y 41Z 42X 42Y 42Z 43X 43Y 43Z 44X 44Y 44Z 45X 45Y 45Z 46X 46Y 46Z 47X 47Y 47Z 48X 48Y 48Z 49X 49Y 49Z 50X 50Y 50Z 51X 51Y 51Z 52X 52Y 52Z 53X 53Y 53Z 54X 54Y 54Z 55X 55Y 55Z 56X 56Y 56Z 57X 57Y 57Z 58X 58Y 58Z 59X 59Y 59Z 60X 60Y 60Z 61X 61Y 61Z 62X 62Y 62Z 63X 63Y 63Z 64X 64Y 64Z + 1X 1Y 1Z 2X 2Y 2Z 3X 3Y 3Z 4X 4Y 4Z 5X 5Y 5Z 6X 6Y 6Z 7X 7Y 7Z 8X 8Y 8Z 9X 9Y 9Z 10X 10Y 10Z 11X 11Y 11Z 12X 12Y 12Z 13X 13Y 13Z 14X 14Y 14Z 15X 15Y 15Z 16X 16Y 16Z 17X 17Y 17Z 18X 18Y 18Z 19X 19Y 19Z 20X 20Y 20Z 21X 21Y 21Z 22X 22Y 22Z 23X 23Y 23Z 24X 24Y 24Z 25X 25Y 25Z 26X 26Y 26Z 27X 27Y 27Z 28X 28Y 28Z 29X 29Y 29Z 30X 30Y 30Z 31X 31Y 31Z 32X 32Y 32Z 33X 33Y 33Z 34X 34Y 34Z 35X 35Y 35Z 36X 36Y 36Z 37X 37Y 37Z 38X 38Y 38Z 39X 39Y 39Z 40X 40Y 40Z 41X 41Y 41Z 42X 42Y 42Z 43X 43Y 43Z 44X 44Y 44Z 45X 45Y 45Z 46X 46Y 46Z 47X 47Y 47Z 48X 48Y 48Z 49X 49Y 49Z 50X 50Y 50Z 51X 51Y 51Z 52X 52Y 52Z 53X 53Y 53Z 54X 54Y 54Z 55X 55Y 55Z 56X 56Y 56Z 57X 57Y 57Z 58X 58Y 58Z 59X 59Y 59Z 60X 60Y 60Z 61X 61Y 61Z 62X 62Y 62Z 63X 63Y 63Z 64X 64Y 64Z 1X -1.843366 0.000000 0.000000 0.304684 0.000000 0.000000 -0.004623 0.000000 0.000000 0.012284 0.000000 0.000000 -0.004623 0.000000 0.000000 0.012284 0.000000 0.000000 -0.015474 0.000000 0.000000 0.014665 0.000000 0.000000 -0.056038 0.000000 0.000000 0.038684 0.000000 0.000000 -0.056038 0.000000 0.000000 0.038684 0.000000 0.000000 -0.056038 0.000000 0.000000 0.038684 0.000000 0.000000 -0.056038 0.000000 0.000000 0.038684 0.000000 0.000000 0.049166 0.000000 0.189862 0.049166 0.000000 -0.189862 -0.000912 0.000000 -0.001779 -0.000912 0.000000 0.001779 0.049166 0.000000 -0.189862 0.049166 0.000000 0.189862 -0.000912 0.000000 0.001779 -0.000912 0.000000 -0.001779 0.049166 0.189862 0.000000 0.049166 -0.189862 0.000000 0.049166 -0.189862 0.000000 0.049166 0.189862 0.000000 -0.000912 -0.001779 0.000000 -0.000912 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eigenvalues of the dynamical matrix ---------------------------------------------------- - - + + 1 f = 6.252562 THz 39.286005 2PiTHz 208.563008 cm-1 25.858527 meV X Y Z dx dy dz - 0.000000 0.000000 0.000000 0.096352 0.089693 -0.058635 - 5.690301 0.000000 0.000000 -0.096352 -0.089693 0.058635 - 0.000000 5.690301 0.000000 -0.096352 -0.089693 0.058635 - 5.690301 5.690301 0.000000 0.096352 0.089693 -0.058635 - 0.000000 0.000000 5.690301 -0.096352 -0.089693 0.058635 - 5.690301 0.000000 5.690301 0.096352 0.089693 -0.058635 - 0.000000 5.690301 5.690301 0.096352 0.089693 -0.058635 - 5.690301 5.690301 5.690301 -0.096352 -0.089693 0.058635 - 0.000000 2.845151 2.845151 0.144569 0.058635 -0.089693 - 5.690301 2.845151 2.845151 -0.144569 -0.058635 0.089693 - 0.000000 8.535452 2.845151 -0.144569 -0.058635 0.089693 - 5.690301 8.535452 2.845151 0.144569 0.058635 -0.089693 - 0.000000 2.845151 8.535452 -0.144569 -0.058635 0.089693 - 5.690301 2.845151 8.535452 0.144569 0.058635 -0.089693 - 0.000000 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0.044808 + 8.535452 8.535452 8.535452 0.053478 -0.117901 0.044808 + 2.845151 0.000000 0.000000 0.053478 -0.117901 0.044808 + 8.535452 0.000000 0.000000 0.053478 -0.117901 0.044808 + 2.845151 5.690301 0.000000 0.053478 -0.117901 0.044808 + 8.535452 5.690301 0.000000 0.053478 -0.117901 0.044808 + 2.845151 0.000000 5.690301 0.053478 -0.117901 0.044808 + 8.535452 0.000000 5.690301 0.053478 -0.117901 0.044808 + 2.845151 5.690301 5.690301 0.053478 -0.117901 0.044808 + 8.535452 5.690301 5.690301 0.053478 -0.117901 0.044808 + 0.000000 2.845151 0.000000 0.053478 -0.117901 0.044808 + 5.690301 2.845151 0.000000 0.053478 -0.117901 0.044808 + 0.000000 8.535452 0.000000 0.053478 -0.117901 0.044808 + 5.690301 8.535452 0.000000 0.053478 -0.117901 0.044808 + 0.000000 2.845151 5.690301 0.053478 -0.117901 0.044808 + 5.690301 2.845151 5.690301 0.053478 -0.117901 0.044808 + 0.000000 8.535452 5.690301 0.053478 -0.117901 0.044808 + 5.690301 8.535452 5.690301 0.053478 -0.117901 0.044808 + 0.000000 0.000000 2.845151 0.053478 -0.117901 0.044808 + 5.690301 0.000000 2.845151 0.053478 -0.117901 0.044808 + 0.000000 5.690301 2.845151 0.053478 -0.117901 0.044808 + 5.690301 5.690301 2.845151 0.053478 -0.117901 0.044808 + 0.000000 0.000000 8.535452 0.053478 -0.117901 0.044808 + 5.690301 0.000000 8.535452 0.053478 -0.117901 0.044808 + 0.000000 5.690301 8.535452 0.053478 -0.117901 0.044808 + 5.690301 5.690301 8.535452 0.053478 -0.117901 0.044808 + -------------------------------------------------------------------------------------------------------- @@ -22391,20 +22391,20 @@ The dynamic configuration has the point symmetry O_h . grid : 25395. kBytes one-center: 196. kBytes wavefun : 9757. kBytes - - - + + + General timing and accounting informations for this job: ======================================================== - + Total CPU time used (sec): 836.740 User time (sec): 614.120 System time (sec): 222.620 Elapsed time (sec): 842.903 - + Maximum memory used (kb): 299276. Average memory used (kb): 0. - + Minor page faults: 115043 Major page faults: 29 Voluntary context switches: 785 diff --git a/example/NaCl-VASPdfpt/POSCAR b/example/NaCl-VASPdfpt/POSCAR index 351fa03c..0964171c 100644 --- a/example/NaCl-VASPdfpt/POSCAR +++ b/example/NaCl-VASPdfpt/POSCAR @@ -1,4 +1,4 @@ -Na Cl +Na Cl 1.0 11.3806029523513423 0.0000000000000000 0.0000000000000000 0.0000000000000000 11.3806029523513423 0.0000000000000000 diff --git a/example/NaCl-VASPdfpt/POSCAR-unitcell b/example/NaCl-VASPdfpt/POSCAR-unitcell index e7e01402..b28cd1d7 100644 --- a/example/NaCl-VASPdfpt/POSCAR-unitcell +++ b/example/NaCl-VASPdfpt/POSCAR-unitcell @@ -1,5 +1,5 @@ -Na Cl - 1.00000000000000 +Na Cl + 1.00000000000000 5.6903014761756712 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.6903014761756712 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.6903014761756712 diff --git a/example/NaCl-abinit/supercell-001.out b/example/NaCl-abinit/supercell-001.out index 198386ab..d3f13bd9 100644 --- a/example/NaCl-abinit/supercell-001.out +++ b/example/NaCl-abinit/supercell-001.out @@ -1,8 +1,8 @@ -.Version 7.8.2 of ABINIT -.(MPI version, prepared for a x86_64_linux_gnu4.8 computer) +.Version 7.8.2 of ABINIT +.(MPI version, prepared for a x86_64_linux_gnu4.8 computer) -.Copyright (C) 1998-2014 ABINIT group . +.Copyright (C) 1998-2014 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, @@ -16,7 +16,7 @@ .Starting date : Thu 30 Oct 2014. - ( at 09h13 ) - + - input file -> NaCl.in - output file -> NaCl.out - root for input files -> NaCli @@ -47,10 +47,10 @@ _ WF disk file : 18.903 Mbytes ; DEN or POT disk file : 44.497 Mbytes. ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - -- outvars: echo of selected default values +- outvars: echo of selected default values - accesswff0 = 0 , fftalg0 =112 , wfoptalg0 = 10 - -- outvars: echo of global parameters not present in the input file +- outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- @@ -1012,7 +1012,7 @@ _setup2: Arith. and geom. avg. npw (full set) are 4301.000 4301.000 == END DATASET(S) ============================================================== ================================================================================ - + -outvars: echo values of variables after computation -------- accesswff 1 acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr @@ -1407,7 +1407,7 @@ P mkmem 1 M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger Computer Phys. Comm. 180, 2582-2615 (2009). Comment : the third generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. + Note that a version of this paper, that is not formatted for Computer Phys. Comm. is available at http://www.abinit.org/about/ABINIT_CPC_v10.pdf . The licence allows the authors to put it on the Web. diff --git a/example/NaCl-abinit/supercell-002.out b/example/NaCl-abinit/supercell-002.out index 903bd5fd..3baae113 100644 --- a/example/NaCl-abinit/supercell-002.out +++ b/example/NaCl-abinit/supercell-002.out @@ -1,8 +1,8 @@ -.Version 7.8.2 of ABINIT -.(MPI version, prepared for a x86_64_linux_gnu4.8 computer) +.Version 7.8.2 of ABINIT +.(MPI version, prepared for a x86_64_linux_gnu4.8 computer) -.Copyright (C) 1998-2014 ABINIT group . +.Copyright (C) 1998-2014 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, @@ -16,7 +16,7 @@ .Starting date : Thu 30 Oct 2014. - ( at 09h47 ) - + - input file -> NaCl.in - output file -> NaCl.out - root for input files -> NaCli @@ -47,10 +47,10 @@ _ WF disk file : 18.903 Mbytes ; DEN or POT disk file : 44.497 Mbytes. ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - -- outvars: echo of selected default values +- outvars: echo of selected default values - accesswff0 = 0 , fftalg0 =112 , wfoptalg0 = 10 - -- outvars: echo of global parameters not present in the input file +- outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- @@ -1016,7 +1016,7 @@ _setup2: Arith. and geom. avg. npw (full set) are 4301.000 4301.000 == END DATASET(S) ============================================================== ================================================================================ - + -outvars: echo values of variables after computation -------- accesswff 1 acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr @@ -1415,7 +1415,7 @@ P mkmem 1 M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger Computer Phys. Comm. 180, 2582-2615 (2009). Comment : the third generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. + Note that a version of this paper, that is not formatted for Computer Phys. Comm. is available at http://www.abinit.org/about/ABINIT_CPC_v10.pdf . The licence allows the authors to put it on the Web. diff --git a/example/NaCl-castep/FORCE_SETS b/example/NaCl-castep/FORCE_SETS index 098c92ef..3be8f389 100644 --- a/example/NaCl-castep/FORCE_SETS +++ b/example/NaCl-castep/FORCE_SETS @@ -1,7 +1,7 @@ -64 -2 +64 +2 -1 +1 0.0100000000000000 -0.0000000000000000 0.0000000000000000 -0.0209792188 0.0000001562 -0.0000001563 0.0030307813 0.0000001562 -0.0000001563 @@ -68,7 +68,7 @@ 0.0002007812 0.0000001562 -0.0000001563 -0.0002092188 0.0000001562 0.0000098438 -33 +33 0.0100000000000000 -0.0000000000000000 0.0000000000000000 -0.0000604687 -0.0004000000 -0.0004006250 -0.0000704687 0.0004100000 0.0004093750 @@ -133,4 +133,4 @@ -0.0000004687 0.0002100000 0.0000093750 -0.0000204687 -0.0002000000 -0.0000006250 -0.0000204687 -0.0002200000 -0.0000006250 - -0.0000104687 0.0002100000 -0.0000006250 \ No newline at end of file + -0.0000104687 0.0002100000 -0.0000006250 diff --git a/example/NaCl-castep/README b/example/NaCl-castep/README index 3ff16e39..e06d272a 100644 --- a/example/NaCl-castep/README +++ b/example/NaCl-castep/README @@ -1,16 +1,16 @@ This is step-by-step example how to calculate phonon dispertion with CASTEP. -1. Generate supercell based on structrural parameters given in unitcell.cell +1. Generate supercell based on structrural parameters given in unitcell.cell file by running: % phonopy -d --dim="2 2 2" --castep -c unitcell.cell -In this example file unitcell.cell contains initial spin values in positions_frac BLOCK. +In this example file unitcell.cell contains initial spin values in positions_frac BLOCK. As well as the value of the U parameter in LDA+U approximation. -2. Use make_displ_dirs.sh bash script to make directories with input files needed to -calculate FORCES for supercells. +2. Use make_displ_dirs.sh bash script to make directories with input files needed to +calculate FORCES for supercells. % make_displ_dirs.sh supercell.param tail.cell -Please note file supercell.param is the standart CASTEP file with paremeters (convergence +Please note file supercell.param is the standart CASTEP file with paremeters (convergence criteria, Ecut, functional name etc.). The file with name tail.cell contains k-mesh description, U parameter value, symmetry operation E, and name of pseudopotential. @@ -20,4 +20,4 @@ description, U parameter value, symmetry operation E, and name of pseudopotenti % phonopy --castep -f displ-001/supercell.castep displ-002/supercell.castep 5. Finally plot phonon bandstructure by running the following command: -% phonopy --castep -c unitcell.cell -p band.conf +% phonopy --castep -c unitcell.cell -p band.conf diff --git a/example/NaCl-castep/band.conf b/example/NaCl-castep/band.conf index 912a280d..9d5d6e5e 100644 --- a/example/NaCl-castep/band.conf +++ b/example/NaCl-castep/band.conf @@ -1,4 +1,4 @@ DIM = 2 2 2 PRIMITIVE_AXIS = 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 BAND = 0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.5 0.0 0.0 0.0 0.0 0.5 0.5 0.5 -NAC = .TRUE. \ No newline at end of file +NAC = .TRUE. diff --git a/example/NaCl-castep/tail.cell b/example/NaCl-castep/tail.cell index faa90e50..ac4dad91 100644 --- a/example/NaCl-castep/tail.cell +++ b/example/NaCl-castep/tail.cell @@ -23,4 +23,3 @@ SYMMETRY_TOL : 0.000001 Na ../Na.upf Cl ../Cl.upf %ENDBLOCK SPECIES_POT - diff --git a/example/NaCl-castep/unitcell.cell b/example/NaCl-castep/unitcell.cell index 9d8574ac..28b73e46 100644 --- a/example/NaCl-castep/unitcell.cell +++ b/example/NaCl-castep/unitcell.cell @@ -4,7 +4,7 @@ ANG 5.55590303034721 -0.230202827763682E-54 0.230202827763682E-54 -0.230202827763682E-54 5.55590303034721 0.230202827763682E-54 - 0.230202827763682E-54 0.230202827763682E-54 5.55590303034721 + 0.230202827763682E-54 0.230202827763682E-54 5.55590303034721 %ENDBLOCK lattice_cart %BLOCK cell_constraints @@ -1000,4 +1000,3 @@ SYMMETRY_TOL : 0.001000 kpoint_mp_grid : 6 6 6 kpoint_mp_offset : 0.500000000000000 0.500000000000000 0.500000000000000 - diff --git a/example/NaCl-gruneisen/NaCl-0.995/BORN b/example/NaCl-gruneisen/NaCl-0.995/BORN index ab008a70..db0e20d0 100644 --- a/example/NaCl-gruneisen/NaCl-0.995/BORN +++ b/example/NaCl-gruneisen/NaCl-0.995/BORN @@ -1,4 +1,4 @@ # epsilon and Z* of atoms 1 5 2.48825992 0.00000000 0.00000000 0.00000000 2.48825992 0.00000000 0.00000000 0.00000000 2.48825992 1.10127737 0.00000000 0.00000000 0.00000000 1.10127737 0.00000000 0.00000000 0.00000000 1.10127737 - -1.10127737 0.00000000 0.00000000 0.00000000 -1.10127737 0.00000000 0.00000000 0.00000000 -1.10127737 \ No newline at end of file + -1.10127737 0.00000000 0.00000000 0.00000000 -1.10127737 0.00000000 0.00000000 0.00000000 -1.10127737 diff --git a/example/NaCl-gruneisen/NaCl-0.995/FORCE_SETS b/example/NaCl-gruneisen/NaCl-0.995/FORCE_SETS index fa3819fa..fe13563c 100644 --- a/example/NaCl-gruneisen/NaCl-0.995/FORCE_SETS +++ b/example/NaCl-gruneisen/NaCl-0.995/FORCE_SETS @@ -1,7 +1,7 @@ -64 -2 +64 +2 -1 +1 0.0100000000000000 0.0000000000000000 0.0000000000000000 -0.0192589500 -0.0000000000 -0.0000000000 0.0029834700 -0.0000000000 -0.0000000000 @@ -68,7 +68,7 @@ 0.0002079000 -0.0000000000 -0.0000014200 -0.0002214600 -0.0000000000 -0.0000001100 -33 +33 0.0100000000000000 0.0000000000000000 0.0000000000000000 -0.0000700900 -0.0004286100 -0.0004286100 -0.0000676900 0.0004295500 0.0004295500 diff --git a/example/NaCl-gruneisen/NaCl-0.995/POSCAR-unitcell b/example/NaCl-gruneisen/NaCl-0.995/POSCAR-unitcell index 7a59cf52..04f883ea 100644 --- a/example/NaCl-gruneisen/NaCl-0.995/POSCAR-unitcell +++ b/example/NaCl-gruneisen/NaCl-0.995/POSCAR-unitcell @@ -13,4 +13,4 @@ Direct 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 - 0.0000000000000000 0.0000000000000000 0.5000000000000000 \ No newline at end of file + 0.0000000000000000 0.0000000000000000 0.5000000000000000 diff --git a/example/NaCl-gruneisen/NaCl-1.00/BORN b/example/NaCl-gruneisen/NaCl-1.00/BORN index fc3968b5..a6856715 100644 --- a/example/NaCl-gruneisen/NaCl-1.00/BORN +++ b/example/NaCl-gruneisen/NaCl-1.00/BORN @@ -1,4 +1,4 @@ # epsilon and Z* of atoms 1 5 2.48411834 0.00000000 0.00000000 0.00000000 2.48411834 0.00000000 0.00000000 0.00000000 2.48411834 1.10255853 0.00000000 0.00000000 0.00000000 1.10255853 0.00000000 0.00000000 0.00000000 1.10255853 - -1.10255853 0.00000000 0.00000000 0.00000000 -1.10255853 0.00000000 0.00000000 0.00000000 -1.10255853 \ No newline at end of file + -1.10255853 0.00000000 0.00000000 0.00000000 -1.10255853 0.00000000 0.00000000 0.00000000 -1.10255853 diff --git a/example/NaCl-gruneisen/NaCl-1.00/FORCE_SETS b/example/NaCl-gruneisen/NaCl-1.00/FORCE_SETS index f98caf63..0442d310 100644 --- a/example/NaCl-gruneisen/NaCl-1.00/FORCE_SETS +++ b/example/NaCl-gruneisen/NaCl-1.00/FORCE_SETS @@ -1,7 +1,7 @@ -64 -2 +64 +2 -1 +1 0.0100000000000000 0.0000000000000000 0.0000000000000000 -0.0188667900 -0.0000000000 -0.0000000000 0.0029822000 -0.0000000000 -0.0000000000 @@ -68,7 +68,7 @@ 0.0002055000 -0.0000000000 -0.0000021400 -0.0002202900 -0.0000000000 -0.0000008500 -33 +33 0.0100000000000000 0.0000000000000000 0.0000000000000000 -0.0000699600 -0.0004280700 -0.0004280700 -0.0000675200 0.0004291100 0.0004291100 diff --git a/example/NaCl-gruneisen/NaCl-1.00/POSCAR-unitcell b/example/NaCl-gruneisen/NaCl-1.00/POSCAR-unitcell index 6827ae6e..ab176f38 100644 --- a/example/NaCl-gruneisen/NaCl-1.00/POSCAR-unitcell +++ b/example/NaCl-gruneisen/NaCl-1.00/POSCAR-unitcell @@ -13,4 +13,4 @@ Direct 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 - 0.0000000000000000 0.0000000000000000 0.5000000000000000 \ No newline at end of file + 0.0000000000000000 0.0000000000000000 0.5000000000000000 diff --git a/example/NaCl-gruneisen/NaCl-1.005/BORN b/example/NaCl-gruneisen/NaCl-1.005/BORN index cba229ff..a1ce667a 100644 --- a/example/NaCl-gruneisen/NaCl-1.005/BORN +++ b/example/NaCl-gruneisen/NaCl-1.005/BORN @@ -1,4 +1,4 @@ # epsilon and Z* of atoms 1 5 2.48000821 0.00000000 0.00000000 0.00000000 2.48000821 0.00000000 0.00000000 0.00000000 2.48000821 1.10382408 0.00000000 0.00000000 0.00000000 1.10382408 0.00000000 0.00000000 0.00000000 1.10382408 - -1.10382408 0.00000000 0.00000000 0.00000000 -1.10382408 0.00000000 0.00000000 0.00000000 -1.10382408 \ No newline at end of file + -1.10382408 0.00000000 0.00000000 0.00000000 -1.10382408 0.00000000 0.00000000 0.00000000 -1.10382408 diff --git a/example/NaCl-gruneisen/NaCl-1.005/FORCE_SETS b/example/NaCl-gruneisen/NaCl-1.005/FORCE_SETS index 8943d7ce..a73f496d 100644 --- a/example/NaCl-gruneisen/NaCl-1.005/FORCE_SETS +++ b/example/NaCl-gruneisen/NaCl-1.005/FORCE_SETS @@ -1,7 +1,7 @@ -64 -2 +64 +2 -1 +1 0.0100000000000000 0.0000000000000000 0.0000000000000000 -0.0184957900 0.0000000000 -0.0000000000 0.0029818900 0.0000000000 -0.0000000000 @@ -68,7 +68,7 @@ 0.0002159300 0.0000000000 -0.0000037600 -0.0002143300 0.0000000000 -0.0000329300 -33 +33 0.0100000000000000 0.0000000000000000 0.0000000000000000 -0.0000700100 -0.0004277100 -0.0004277100 -0.0000677900 0.0004285600 0.0004285600 diff --git a/example/NaCl-gruneisen/NaCl-1.005/POSCAR-unitcell b/example/NaCl-gruneisen/NaCl-1.005/POSCAR-unitcell index 8920d6e9..4b497595 100644 --- a/example/NaCl-gruneisen/NaCl-1.005/POSCAR-unitcell +++ b/example/NaCl-gruneisen/NaCl-1.005/POSCAR-unitcell @@ -13,4 +13,4 @@ Direct 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 - 0.0000000000000000 0.0000000000000000 0.5000000000000000 \ No newline at end of file + 0.0000000000000000 0.0000000000000000 0.5000000000000000 diff --git a/example/NaCl-wien2k-P1/NaCl-001.scf b/example/NaCl-wien2k-P1/NaCl-001.scf index f3a78c8a..b307653d 100644 --- a/example/NaCl-wien2k-P1/NaCl-001.scf +++ b/example/NaCl-wien2k-P1/NaCl-001.scf @@ -9,9 +9,9 @@ --------- :NATO : 64 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL - SUBSTANCE: Title + SUBSTANCE: Title - LATTICE = P + LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 @@ -1625,7 +1625,7 @@ :VZERY:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 :VZERX:v0,v0c,v0x -1.12280 -0.47242 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 @@ -1637,7 +1637,7 @@ :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 @@ -1649,7 +1649,7 @@ :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 @@ -1661,7 +1661,7 @@ :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 @@ -1673,7 +1673,7 @@ :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 @@ -1685,7 +1685,7 @@ :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 @@ -1697,7 +1697,7 @@ :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 @@ -1709,7 +1709,7 @@ :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 @@ -1721,7 +1721,7 @@ :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 @@ -1733,7 +1733,7 @@ :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 @@ -1745,7 +1745,7 @@ :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 @@ -1757,7 +1757,7 @@ :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 @@ -1769,7 +1769,7 @@ :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -0.3432 @@ -1781,7 +1781,7 @@ :E1_0013: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -0.3432 @@ -1793,7 +1793,7 @@ :E1_0014: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -0.3432 @@ -1805,7 +1805,7 @@ :E1_0015: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -0.3432 @@ -1817,7 +1817,7 @@ :E1_0016: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -0.3432 @@ -1829,7 +1829,7 @@ :E1_0017: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -0.3432 @@ -1841,7 +1841,7 @@ :E1_0018: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -0.3432 @@ -1853,7 +1853,7 @@ :E1_0019: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -0.3432 @@ -1865,7 +1865,7 @@ :E1_0020: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -0.3432 @@ -1877,7 +1877,7 @@ :E1_0021: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -0.3432 @@ -1889,7 +1889,7 @@ :E1_0022: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -0.3432 @@ -1901,7 +1901,7 @@ :E1_0023: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -0.3432 @@ -1913,7 +1913,7 @@ :E1_0024: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0025: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0025: E( 0)= -0.3432 @@ -1925,7 +1925,7 @@ :E1_0025: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0026: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0026: E( 0)= -0.3432 @@ -1937,7 +1937,7 @@ :E1_0026: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0027: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0027: E( 0)= -0.3432 @@ -1949,7 +1949,7 @@ :E1_0027: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0028: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0028: E( 0)= -0.3432 @@ -1961,7 +1961,7 @@ :E1_0028: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0029: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0029: E( 0)= -0.3432 @@ -1973,7 +1973,7 @@ :E1_0029: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0030: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0030: E( 0)= -0.3432 @@ -1985,7 +1985,7 @@ :E1_0030: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0031: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0031: E( 0)= -0.3432 @@ -1997,7 +1997,7 @@ :E1_0031: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0032: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0032: E( 0)= -0.3432 @@ -2009,7 +2009,7 @@ :E1_0032: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0033: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0033: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2019,7 +2019,7 @@ :E1_0033: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0034: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0034: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2029,7 +2029,7 @@ :E1_0034: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0035: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0035: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2039,7 +2039,7 @@ :E1_0035: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0036: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0036: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2049,7 +2049,7 @@ :E1_0036: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0037: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0037: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2059,7 +2059,7 @@ :E1_0037: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0038: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0038: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2069,7 +2069,7 @@ :E1_0038: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0039: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0039: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2079,7 +2079,7 @@ :E1_0039: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0040: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0040: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2089,7 +2089,7 @@ :E1_0040: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0041: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0041: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2099,7 +2099,7 @@ :E1_0041: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0042: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0042: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2109,7 +2109,7 @@ :E1_0042: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0043: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0043: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2119,7 +2119,7 @@ :E1_0043: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0044: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0044: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2129,7 +2129,7 @@ :E1_0044: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0045: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0045: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2139,7 +2139,7 @@ :E1_0045: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0046: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0046: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2149,7 +2149,7 @@ :E1_0046: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0047: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0047: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2159,7 +2159,7 @@ :E1_0047: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0048: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0048: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2169,7 +2169,7 @@ :E1_0048: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0049: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0049: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2179,7 +2179,7 @@ :E1_0049: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0050: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0050: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2189,7 +2189,7 @@ :E1_0050: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0051: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0051: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2199,7 +2199,7 @@ :E1_0051: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0052: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0052: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2209,7 +2209,7 @@ :E1_0052: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0053: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0053: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2219,7 +2219,7 @@ :E1_0053: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0054: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0054: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2229,7 +2229,7 @@ :E1_0054: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0055: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0055: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2239,7 +2239,7 @@ :E1_0055: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0056: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0056: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2249,7 +2249,7 @@ :E1_0056: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0057: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0057: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2259,7 +2259,7 @@ :E1_0057: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0058: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0058: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2269,7 +2269,7 @@ :E1_0058: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0059: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0059: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2279,7 +2279,7 @@ :E1_0059: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0060: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0060: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2289,7 +2289,7 @@ :E1_0060: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0061: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0061: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2299,7 +2299,7 @@ :E1_0061: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0062: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0062: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2309,7 +2309,7 @@ :E1_0062: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0063: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0063: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2319,7 +2319,7 @@ :E1_0063: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0064: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0064: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2330,7 +2330,7 @@ APW+lo K= 0.25000 0.25000 0.25000 1 -:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR: +:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7372878 -3.7372765 -3.7372758 -3.7372675 -3.7371836 :EIG00006: -3.7371683 -3.7371674 -3.7371575 -3.7371555 -3.7371437 @@ -2342,7 +2342,7 @@ :EIG00036: -1.6742400 -1.6740459 -1.6740348 -1.6740174 -1.6740097 :EIG00041: -1.6740092 -1.6740040 -1.6739963 -1.6739890 -1.6739704 :EIG00046: -1.6739016 -1.6738702 -1.6738636 -1.6738329 -1.6738245 - + :EIG00051: -1.6737995 -1.6737935 -1.6737926 -1.6737724 -1.6737611 :EIG00056: -1.6737544 -1.6737443 -1.6737362 -1.6737338 -1.6737189 :EIG00061: -1.6733996 -1.6733975 -1.6733911 -1.6733851 -1.6733834 @@ -2353,7 +2353,7 @@ :EIG00086: -1.6730670 -1.6730601 -1.6730518 -1.6730421 -1.6730201 :EIG00091: -1.6729954 -1.6729891 -1.6729828 -1.6729586 -1.6729491 :EIG00096: -1.6729345 -1.6729283 -1.6729195 -1.6729106 -1.6729060 - + :EIG00101: -1.6728827 -1.6728667 -1.6728664 -1.6728544 -1.6728431 :EIG00106: -1.6728409 -1.6728332 -1.6728315 -1.6728253 -1.6728188 :EIG00111: -1.6728020 -1.6727811 -1.6727784 -1.6727737 -1.6727601 @@ -2364,7 +2364,7 @@ :EIG00136: -1.0475744 -1.0472785 -1.0472206 -1.0471650 -1.0445840 :EIG00141: -1.0444544 -1.0444541 -1.0444540 -1.0444535 -1.0443553 :EIG00146: -1.0436224 -1.0436196 -1.0436068 -1.0417059 -1.0416359 - + :EIG00151: -1.0415922 -1.0412361 -1.0412315 -1.0412132 -1.0405365 :EIG00156: -1.0404482 -1.0404478 -1.0404474 -1.0404472 -1.0403010 :EIG00161: -0.2677522 -0.2677517 -0.2677508 -0.2600603 -0.2512579 @@ -2375,7 +2375,7 @@ :EIG00186: -0.2334501 -0.2334449 -0.2334400 -0.2107905 -0.2107894 :EIG00191: -0.2107651 -0.2107648 -0.2107418 -0.2107410 -0.2067299 :EIG00196: -0.2067094 -0.2066880 -0.2053057 -0.2052875 -0.2052691 - + :EIG00201: -0.1914443 -0.1914421 -0.1914414 -0.1884264 -0.1884107 :EIG00206: -0.1883817 -0.1883813 -0.1883531 -0.1883381 -0.1813555 :EIG00211: -0.1813407 -0.1813059 -0.1813049 -0.1812702 -0.1812581 @@ -2386,7 +2386,7 @@ :EIG00236: -0.1654253 -0.1654120 -0.1654116 -0.1653987 -0.1653257 :EIG00241: -0.1623706 -0.1623689 -0.1623686 -0.1561371 -0.1561349 :EIG00246: -0.1545504 -0.1545196 -0.1544907 -0.1538614 -0.1538001 - + :EIG00251: -0.1537356 -0.1516928 -0.1516609 -0.1516325 -0.1432260 :EIG00256: -0.1432253 0.2633272 0.3358525 0.3358882 0.3359215 :EIG00261: 0.3814145 0.3818962 0.3819301 0.3819668 0.4178963 @@ -2397,7 +2397,7 @@ :EIG00286: 0.4836137 0.4836356 0.4836583 0.4836644 0.4836873 :EIG00291: 0.4837133 0.5115078 0.5115511 0.5115862 0.5288950 :EIG00296: 0.5289141 0.5289475 0.5289522 0.5289875 0.5290070 - + :EIG00301: 0.5470184 0.5470366 0.5470558 0.5567140 0.5567371 :EIG00306: 0.5567642 0.5567692 0.5567957 0.5568197 0.5727397 :EIG00311: 0.5727550 0.5727720 0.5753332 0.5753671 0.5754042 @@ -2408,7 +2408,7 @@ :EIG00336: 0.6123212 0.6123375 0.6330739 0.6330879 0.6330905 :EIG00341: 0.6333773 0.6508243 0.6508341 0.6508384 0.6511946 :EIG00346: 0.6512209 0.6512437 0.6694096 0.6694163 0.6793058 - + :EIG00351: 0.6793327 0.6793634 0.6828986 0.6829019 0.6829040 :EIG00356: 0.6864183 0.6864402 0.7026335 0.7026715 0.7027107 :EIG00361: 0.7173838 0.7174275 0.7174765 0.7269374 0.7269630 @@ -2419,7 +2419,7 @@ :EIG00386: 0.7942015 0.7942335 0.8080888 0.8081058 0.8325783 :EIG00391: 0.8325893 0.8326035 0.8460867 0.8460906 0.8460943 :EIG00396: 0.8607486 0.8607814 0.8608024 0.8608121 0.8608307 - + :EIG00401: 0.8608677 0.8626334 0.8626531 0.8626764 0.8924727 :EIG00406: 0.8924888 0.8925080 0.8928991 0.8929137 0.8929268 :EIG00411: 0.9049397 0.9049472 0.9049593 0.9049648 0.9049761 @@ -2430,7 +2430,7 @@ :EIG00436: 1.0199490 1.0199585 1.0199881 1.0320300 1.0320456 :EIG00441: 1.0320555 1.0320757 1.0320814 1.0320977 1.0352851 :EIG00446: 1.0352920 1.0352968 1.0364512 1.0364575 1.0364637 - + :EIG00451: 1.0373462 1.0373498 1.0373548 1.0555259 1.0555987 :EIG00456: 1.0556712 1.0612678 1.0612728 1.0612935 1.0612957 :EIG00461: 1.0613153 1.0613209 1.0701193 1.0701222 1.0701388 @@ -2441,7 +2441,7 @@ :EIG00486: 1.1318820 1.1318834 1.1493997 1.1494566 1.1494969 :EIG00491: 1.1494983 1.1495378 1.1495949 1.1647833 1.1648013 :EIG00496: 1.1768953 1.1769153 1.1769309 1.1816437 1.1816516 - + :EIG00501: 1.1816844 1.1816876 1.1817193 1.1817252 1.2000369 :EIG00506: 1.2000449 1.2000526 1.2051275 1.2051558 1.2051822 :EIG00511: 1.2150287 1.2160986 1.2161288 1.2161540 1.2182253 @@ -2452,7 +2452,7 @@ :EIG00536: 1.2671363 1.2671444 1.2671614 1.2671636 1.2671840 :EIG00541: 1.2671924 1.2694270 1.2694526 1.2737283 1.2737546 :EIG00546: 1.2737787 1.2764553 1.2765005 1.2765512 1.2867706 - + :EIG00551: 1.2867766 1.2867882 1.3000319 1.3000551 1.3000792 :EIG00556: 1.3375793 1.3376476 1.3376796 1.3376829 1.3377120 :EIG00561: 1.3377822 1.3435104 1.3435167 1.3435663 1.3435720 @@ -2463,7 +2463,7 @@ :EIG00586: 1.4096609 1.4097040 1.4097477 1.4157198 1.4157432 :EIG00591: 1.4157675 1.4225303 1.4225424 1.4225553 1.4388571 :EIG00596: 1.4388858 1.4389121 1.4544866 1.4545020 1.4545144 - + :EIG00601: 1.4580186 1.4580318 1.4580480 1.4636796 1.4636842 :EIG00606: 1.4637134 1.4637159 1.4637468 1.4637545 1.4656301 :EIG00611: 1.4656437 1.4656541 1.4727250 1.4727382 1.4757180 @@ -2474,7 +2474,7 @@ :EIG00636: 1.5597384 1.5597463 1.5597744 1.5598011 1.5662415 :EIG00641: 1.5662579 1.5662741 1.5985870 1.6062136 1.6062392 :EIG00646: 1.6062650 1.6198267 1.6198402 1.6198656 1.6198715 - + :EIG00651: 1.6199103 1.6199249 1.6319166 1.6319538 1.6319975 :EIG00656: 1.6343651 1.6344130 1.6344522 1.6442699 1.6443448 :EIG00661: 1.6443737 1.6443761 1.6444025 1.6444730 1.6484122 @@ -2485,7 +2485,7 @@ :EIG00686: 1.7093784 1.7094185 1.7094360 1.7109265 1.7109414 :EIG00691: 1.7109514 1.7141912 1.7142199 1.7142559 1.7206269 :EIG00696: 1.7206584 1.7206964 1.7399158 1.7399167 1.7399235 - + :EIG00701: 1.7659730 1.7660085 1.7660379 1.7742131 1.7742931 :EIG00706: 1.7743693 1.8064653 1.8064748 1.8064981 1.8065079 :EIG00711: 1.8065297 1.8065370 1.8100991 1.8101280 1.8101599 @@ -2496,7 +2496,7 @@ :EIG00736: 1.8422677 1.8422824 1.8422928 1.8555666 1.8555826 :EIG00741: 1.8556226 1.8556273 1.8556626 1.8556838 1.8671039 :EIG00746: 1.8671369 1.8671613 1.8895437 1.8895621 1.8895799 - + :EIG00751: 1.8952011 1.8952633 1.8952827 1.8952837 1.8953011 :EIG00756: 1.8953632 1.9120982 1.9121437 1.9121974 1.9219579 :EIG00761: 1.9219803 1.9220089 1.9230362 1.9230666 1.9230966 @@ -2507,7 +2507,7 @@ :EIG00786: 1.9651761 1.9651879 1.9652233 1.9652270 1.9652629 :EIG00791: 1.9652736 1.9717973 1.9903507 1.9903676 1.9903864 :EIG00796: 1.9959432 1.9959762 1.9960058 1.9975144 1.9975183 - + :EIG00801: 1.9975225 2.0319257 2.0319294 2.0319407 2.0511352 :EIG00806: 2.0660443 2.0660470 2.0660508 2.0732857 2.0733214 :EIG00811: 2.0733565 2.0733738 2.0734152 2.0734581 2.0735304 @@ -2518,7 +2518,7 @@ :EIG00836: 2.1124854 2.1124875 2.1125030 2.1144362 2.1203370 :EIG00841: 2.1203403 2.1204297 2.1204300 2.1205154 2.1205185 :EIG00846: 2.1219457 2.1219791 2.1220097 2.1343670 2.1343854 - + :EIG00851: 2.1599644 2.1600084 2.1600178 2.1600237 2.1600310 :EIG00856: 2.1600737 2.1623271 2.1623830 2.1624438 2.1726700 :EIG00861: 2.1726828 2.1727138 2.1727831 2.1727940 2.1817422 @@ -2529,7 +2529,7 @@ :EIG00886: 2.2407731 2.2408342 2.2408890 2.2408921 2.2409502 :EIG00891: 2.2410066 2.2482161 2.2482640 2.2483092 2.2601956 :EIG00896: 2.2602299 2.2602552 2.2679076 2.2679525 2.2679942 - + :EIG00901: 2.2730394 2.2730448 2.2731938 2.2732469 2.2732958 :EIG00906: 2.2825840 2.2826048 2.2826267 2.2910114 2.2966067 :EIG00911: 2.2966301 2.2966461 2.2966469 2.2966637 2.2966886 @@ -2540,7 +2540,7 @@ :EIG00936: 2.3757168 2.3775785 2.3787399 2.3787654 2.3787918 :EIG00941: 2.3847844 2.3848006 2.3848029 2.3871028 2.3871080 :EIG00946: 2.3871132 2.3971705 2.3972456 2.3973204 2.4001619 - + :EIG00951: 2.4001756 2.4001798 2.4052184 2.4052630 2.4052969 :EIG00956: 2.4052999 2.4053316 2.4053768 2.4149864 2.4150183 :EIG00961: 2.4150482 2.4219145 2.4219300 2.4237474 2.4237853 @@ -2551,7 +2551,7 @@ :EIG00986: 2.4695558 2.4695881 2.4829090 2.4829510 2.4829847 :EIG00991: 2.4854540 2.4855063 2.4855294 2.4855343 2.4855483 :EIG00996: 2.4856011 2.4888350 2.4888396 2.4888697 2.4888736 - + :EIG01001: 2.4889044 2.4889137 2.4907309 2.4958865 2.4958894 :EIG01006: 2.4959007 2.4993782 2.4994040 2.4994150 ******************************************************** @@ -2587,7 +2587,7 @@ -:POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -2596,11 +2596,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164118 -:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -2610,7 +2610,7 @@ -:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -2619,11 +2619,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164088 -:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -2633,7 +2633,7 @@ -:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -2642,11 +2642,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164088 -:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -2656,7 +2656,7 @@ -:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -2665,11 +2665,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164088 -:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -2679,7 +2679,7 @@ -:POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -2688,11 +2688,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164088 -:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -2702,7 +2702,7 @@ -:POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -2711,11 +2711,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164088 -:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -2725,7 +2725,7 @@ -:POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -2734,11 +2734,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164088 -:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -2748,7 +2748,7 @@ -:POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -2757,11 +2757,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164088 -:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -2771,7 +2771,7 @@ -:POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -2780,11 +2780,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164088 -:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -2794,7 +2794,7 @@ -:POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -2803,11 +2803,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164088 -:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -2817,7 +2817,7 @@ -:POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -2826,11 +2826,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164088 -:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -2840,7 +2840,7 @@ -:POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -2849,11 +2849,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164088 -:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -2863,7 +2863,7 @@ -:POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -2872,11 +2872,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 8.164088 -:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -2886,7 +2886,7 @@ -:POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -2895,11 +2895,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 8.164088 -:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -2909,7 +2909,7 @@ -:POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -2918,11 +2918,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 8.164088 -:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -2932,7 +2932,7 @@ -:POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -2941,11 +2941,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 8.164088 -:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -2955,7 +2955,7 @@ -:POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -2964,11 +2964,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 8.164112 -:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -2978,7 +2978,7 @@ -:POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -2987,11 +2987,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 8.164065 -:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -3001,7 +3001,7 @@ -:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3010,11 +3010,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 8.164087 -:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -3024,7 +3024,7 @@ -:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3033,11 +3033,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 8.164090 -:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -3047,7 +3047,7 @@ -:POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3056,11 +3056,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 8.164112 -:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -3070,7 +3070,7 @@ -:POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3079,11 +3079,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 8.164065 -:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -3093,7 +3093,7 @@ -:POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3102,11 +3102,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 8.164087 -:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -3116,7 +3116,7 @@ -:POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3125,11 +3125,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 8.164090 -:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -3139,7 +3139,7 @@ -:POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3148,11 +3148,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA025: TOTAL VALENCE CHARGE INSIDE SPHERE 25 = 8.164112 -:PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL025: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL025: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH025: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -3162,7 +3162,7 @@ -:POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3171,11 +3171,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA026: TOTAL VALENCE CHARGE INSIDE SPHERE 26 = 8.164065 -:PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL026: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL026: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH026: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -3185,7 +3185,7 @@ -:POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3194,11 +3194,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA027: TOTAL VALENCE CHARGE INSIDE SPHERE 27 = 8.164112 -:PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL027: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL027: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH027: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -3208,7 +3208,7 @@ -:POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3217,11 +3217,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA028: TOTAL VALENCE CHARGE INSIDE SPHERE 28 = 8.164065 -:PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL028: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL028: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH028: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -3231,7 +3231,7 @@ -:POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3240,11 +3240,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA029: TOTAL VALENCE CHARGE INSIDE SPHERE 29 = 8.164087 -:PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL029: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL029: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH029: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -3254,7 +3254,7 @@ -:POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3263,11 +3263,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA030: TOTAL VALENCE CHARGE INSIDE SPHERE 30 = 8.164090 -:PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL030: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL030: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH030: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -3277,7 +3277,7 @@ -:POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3286,11 +3286,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA031: TOTAL VALENCE CHARGE INSIDE SPHERE 31 = 8.164087 -:PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL031: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL031: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH031: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -3300,7 +3300,7 @@ -:POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3309,11 +3309,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA032: TOTAL VALENCE CHARGE INSIDE SPHERE 32 = 8.164090 -:PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL032: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL032: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH032: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -3323,7 +3323,7 @@ -:POS033: ATOM -33 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS033: ATOM -33 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3332,11 +3332,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA033: TOTAL VALENCE CHARGE INSIDE SPHERE 33 = 6.400319 -:PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL033: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL033: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH033: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -3346,7 +3346,7 @@ -:POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3355,11 +3355,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA034: TOTAL VALENCE CHARGE INSIDE SPHERE 34 = 6.400321 -:PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL034: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL034: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH034: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3369,7 +3369,7 @@ -:POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3378,11 +3378,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA035: TOTAL VALENCE CHARGE INSIDE SPHERE 35 = 6.400319 -:PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL035: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL035: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH035: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -3392,7 +3392,7 @@ -:POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3401,11 +3401,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA036: TOTAL VALENCE CHARGE INSIDE SPHERE 36 = 6.400321 -:PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL036: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL036: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH036: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3415,7 +3415,7 @@ -:POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3424,11 +3424,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA037: TOTAL VALENCE CHARGE INSIDE SPHERE 37 = 6.400319 -:PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL037: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL037: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH037: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -3438,7 +3438,7 @@ -:POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3447,11 +3447,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA038: TOTAL VALENCE CHARGE INSIDE SPHERE 38 = 6.400321 -:PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL038: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL038: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH038: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3461,7 +3461,7 @@ -:POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3470,11 +3470,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA039: TOTAL VALENCE CHARGE INSIDE SPHERE 39 = 6.400319 -:PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL039: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL039: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH039: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -3484,7 +3484,7 @@ -:POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3493,11 +3493,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA040: TOTAL VALENCE CHARGE INSIDE SPHERE 40 = 6.400321 -:PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL040: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL040: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH040: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3507,7 +3507,7 @@ -:POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3516,11 +3516,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA041: TOTAL VALENCE CHARGE INSIDE SPHERE 41 = 6.400754 -:PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL041: 1.8311 4.5646 0.0042 0.0007 1.5216 1.5215 1.5215 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL041: 1.8245 -1.0471 0.0015 -1.6220 0.0006 -1.6980 0.0002 -1.7336 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH041: 0.0066 -0.2235 4.5631 -0.1950 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -3530,7 +3530,7 @@ -:POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3539,11 +3539,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA042: TOTAL VALENCE CHARGE INSIDE SPHERE 42 = 6.399897 -:PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL042: 1.8311 4.5638 0.0042 0.0007 1.5212 1.5213 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL042: 1.8245 -1.0457 0.0015 -1.6202 0.0006 -1.6966 0.0002 -1.7324 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH042: 0.0066 -0.2233 4.5623 -0.1936 0.0036 -0.2003 0.0004 -0.1868 QXX QXY QYY QZZ UP TO R @@ -3553,7 +3553,7 @@ -:POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3562,11 +3562,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA043: TOTAL VALENCE CHARGE INSIDE SPHERE 43 = 6.400321 -:PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL043: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL043: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH043: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3576,7 +3576,7 @@ -:POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3585,11 +3585,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA044: TOTAL VALENCE CHARGE INSIDE SPHERE 44 = 6.400319 -:PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL044: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL044: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH044: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3599,7 +3599,7 @@ -:POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3608,11 +3608,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA045: TOTAL VALENCE CHARGE INSIDE SPHERE 45 = 6.400321 -:PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL045: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL045: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH045: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3622,7 +3622,7 @@ -:POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3631,11 +3631,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA046: TOTAL VALENCE CHARGE INSIDE SPHERE 46 = 6.400319 -:PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL046: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL046: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH046: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3645,7 +3645,7 @@ -:POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3654,11 +3654,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA047: TOTAL VALENCE CHARGE INSIDE SPHERE 47 = 6.400319 -:PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL047: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL047: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH047: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3668,7 +3668,7 @@ -:POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3677,11 +3677,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA048: TOTAL VALENCE CHARGE INSIDE SPHERE 48 = 6.400321 -:PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL048: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL048: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH048: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3691,7 +3691,7 @@ -:POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3700,11 +3700,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA049: TOTAL VALENCE CHARGE INSIDE SPHERE 49 = 6.400319 -:PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL049: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL049: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH049: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3714,7 +3714,7 @@ -:POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3723,11 +3723,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA050: TOTAL VALENCE CHARGE INSIDE SPHERE 50 = 6.400320 -:PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL050: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL050: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH050: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3737,7 +3737,7 @@ -:POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3746,11 +3746,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA051: TOTAL VALENCE CHARGE INSIDE SPHERE 51 = 6.400319 -:PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL051: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL051: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH051: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3760,7 +3760,7 @@ -:POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3769,11 +3769,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA052: TOTAL VALENCE CHARGE INSIDE SPHERE 52 = 6.400320 -:PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL052: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL052: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH052: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3783,7 +3783,7 @@ -:POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3792,11 +3792,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA053: TOTAL VALENCE CHARGE INSIDE SPHERE 53 = 6.400320 -:PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL053: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL053: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH053: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3806,7 +3806,7 @@ -:POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3815,11 +3815,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA054: TOTAL VALENCE CHARGE INSIDE SPHERE 54 = 6.400320 -:PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL054: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL054: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH054: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3829,7 +3829,7 @@ -:POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3838,11 +3838,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA055: TOTAL VALENCE CHARGE INSIDE SPHERE 55 = 6.400320 -:PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL055: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL055: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH055: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3852,7 +3852,7 @@ -:POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3861,11 +3861,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA056: TOTAL VALENCE CHARGE INSIDE SPHERE 56 = 6.400320 -:PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL056: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL056: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH056: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3875,7 +3875,7 @@ -:POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3884,11 +3884,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA057: TOTAL VALENCE CHARGE INSIDE SPHERE 57 = 6.400319 -:PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL057: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL057: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH057: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3898,7 +3898,7 @@ -:POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3907,11 +3907,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA058: TOTAL VALENCE CHARGE INSIDE SPHERE 58 = 6.400320 -:PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL058: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL058: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH058: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3921,7 +3921,7 @@ -:POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3930,11 +3930,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA059: TOTAL VALENCE CHARGE INSIDE SPHERE 59 = 6.400320 -:PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL059: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL059: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH059: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3944,7 +3944,7 @@ -:POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3953,11 +3953,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA060: TOTAL VALENCE CHARGE INSIDE SPHERE 60 = 6.400320 -:PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL060: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL060: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH060: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3967,7 +3967,7 @@ -:POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3976,11 +3976,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA061: TOTAL VALENCE CHARGE INSIDE SPHERE 61 = 6.400319 -:PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL061: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL061: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH061: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3990,7 +3990,7 @@ -:POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3999,11 +3999,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA062: TOTAL VALENCE CHARGE INSIDE SPHERE 62 = 6.400320 -:PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL062: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL062: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH062: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -4013,7 +4013,7 @@ -:POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -4022,11 +4022,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA063: TOTAL VALENCE CHARGE INSIDE SPHERE 63 = 6.400320 -:PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL063: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL063: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH063: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -4036,7 +4036,7 @@ -:POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -4045,11 +4045,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA064: TOTAL VALENCE CHARGE INSIDE SPHERE 64 = 6.400320 -:PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL064: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL064: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH064: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -4608,7 +4608,7 @@ :RTO063: 63 25.473585 0.000000 3536.577568 3562.051154 :RTO064: 64 25.473585 0.000000 3536.577569 3562.051154 Note: symmetry trapping - + CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9388290 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 @@ -4677,7 +4677,7 @@ :NTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 - + CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9389537 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 @@ -4746,7 +4746,7 @@ :OTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 - + CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 @@ -4815,7 +4815,7 @@ :DIS : CHARGE DISTANCE ( 0.0000000 for atom 22 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.641D-08 0.811D-08 0.108D-07 - + ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * @@ -4825,11 +4825,11 @@ * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** - -:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 3.473E-07 % -:CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 5.700E-08 % + +:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 3.473E-07 % +:CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 5.700E-08 % :MIX : PRATT REGULARIZATION: 3.50E-04 GREED: 0.035 - + CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9389537 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 @@ -5106,9 +5106,9 @@ --------- :NATO : 64 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL - SUBSTANCE: Title + SUBSTANCE: Title - LATTICE = P + LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 @@ -6722,7 +6722,7 @@ :VZERY:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 :VZERX:v0,v0c,v0x -1.12280 -0.47242 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 @@ -6734,7 +6734,7 @@ :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 @@ -6746,7 +6746,7 @@ :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 @@ -6758,7 +6758,7 @@ :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 @@ -6770,7 +6770,7 @@ :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 @@ -6782,7 +6782,7 @@ :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 @@ -6794,7 +6794,7 @@ :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 @@ -6806,7 +6806,7 @@ :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 @@ -6818,7 +6818,7 @@ :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 @@ -6830,7 +6830,7 @@ :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 @@ -6842,7 +6842,7 @@ :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 @@ -6854,7 +6854,7 @@ :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 @@ -6866,7 +6866,7 @@ :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -0.3432 @@ -6878,7 +6878,7 @@ :E1_0013: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -0.3432 @@ -6890,7 +6890,7 @@ :E1_0014: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -0.3432 @@ -6902,7 +6902,7 @@ :E1_0015: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -0.3432 @@ -6914,7 +6914,7 @@ :E1_0016: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -0.3432 @@ -6926,7 +6926,7 @@ :E1_0017: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -0.3432 @@ -6938,7 +6938,7 @@ :E1_0018: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -0.3432 @@ -6950,7 +6950,7 @@ :E1_0019: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -0.3432 @@ -6962,7 +6962,7 @@ :E1_0020: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -0.3432 @@ -6974,7 +6974,7 @@ :E1_0021: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -0.3432 @@ -6986,7 +6986,7 @@ :E1_0022: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -0.3432 @@ -6998,7 +6998,7 @@ :E1_0023: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -0.3432 @@ -7010,7 +7010,7 @@ :E1_0024: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0025: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0025: E( 0)= -0.3432 @@ -7022,7 +7022,7 @@ :E1_0025: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0026: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0026: E( 0)= -0.3432 @@ -7034,7 +7034,7 @@ :E1_0026: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0027: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0027: E( 0)= -0.3432 @@ -7046,7 +7046,7 @@ :E1_0027: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0028: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0028: E( 0)= -0.3432 @@ -7058,7 +7058,7 @@ :E1_0028: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0029: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0029: E( 0)= -0.3432 @@ -7070,7 +7070,7 @@ :E1_0029: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0030: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0030: E( 0)= -0.3432 @@ -7082,7 +7082,7 @@ :E1_0030: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0031: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0031: E( 0)= -0.3432 @@ -7094,7 +7094,7 @@ :E1_0031: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0032: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0032: E( 0)= -0.3432 @@ -7106,7 +7106,7 @@ :E1_0032: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0033: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0033: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7116,7 +7116,7 @@ :E1_0033: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0034: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0034: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7126,7 +7126,7 @@ :E1_0034: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0035: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0035: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7136,7 +7136,7 @@ :E1_0035: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0036: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0036: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7146,7 +7146,7 @@ :E1_0036: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0037: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0037: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7156,7 +7156,7 @@ :E1_0037: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0038: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0038: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7166,7 +7166,7 @@ :E1_0038: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0039: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0039: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7176,7 +7176,7 @@ :E1_0039: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0040: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0040: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7186,7 +7186,7 @@ :E1_0040: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0041: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0041: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7196,7 +7196,7 @@ :E1_0041: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0042: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0042: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7206,7 +7206,7 @@ :E1_0042: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0043: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0043: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7216,7 +7216,7 @@ :E1_0043: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0044: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0044: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7226,7 +7226,7 @@ :E1_0044: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0045: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0045: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7236,7 +7236,7 @@ :E1_0045: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0046: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0046: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7246,7 +7246,7 @@ :E1_0046: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0047: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0047: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7256,7 +7256,7 @@ :E1_0047: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0048: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0048: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7266,7 +7266,7 @@ :E1_0048: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0049: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0049: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7276,7 +7276,7 @@ :E1_0049: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0050: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0050: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7286,7 +7286,7 @@ :E1_0050: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0051: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0051: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7296,7 +7296,7 @@ :E1_0051: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0052: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0052: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7306,7 +7306,7 @@ :E1_0052: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0053: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0053: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7316,7 +7316,7 @@ :E1_0053: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0054: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0054: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7326,7 +7326,7 @@ :E1_0054: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0055: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0055: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7336,7 +7336,7 @@ :E1_0055: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0056: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0056: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7346,7 +7346,7 @@ :E1_0056: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0057: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0057: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7356,7 +7356,7 @@ :E1_0057: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0058: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0058: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7366,7 +7366,7 @@ :E1_0058: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0059: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0059: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7376,7 +7376,7 @@ :E1_0059: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0060: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0060: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7386,7 +7386,7 @@ :E1_0060: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0061: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0061: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7396,7 +7396,7 @@ :E1_0061: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0062: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0062: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7406,7 +7406,7 @@ :E1_0062: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0063: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0063: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7416,7 +7416,7 @@ :E1_0063: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0064: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0064: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7427,7 +7427,7 @@ APW+lo K= 0.25000 0.25000 0.25000 1 -:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR: +:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7372878 -3.7372765 -3.7372758 -3.7372675 -3.7371836 :EIG00006: -3.7371683 -3.7371674 -3.7371575 -3.7371555 -3.7371437 @@ -7439,7 +7439,7 @@ :EIG00036: -1.6742400 -1.6740459 -1.6740348 -1.6740174 -1.6740097 :EIG00041: -1.6740092 -1.6740040 -1.6739963 -1.6739890 -1.6739704 :EIG00046: -1.6739016 -1.6738702 -1.6738636 -1.6738329 -1.6738245 - + :EIG00051: -1.6737995 -1.6737935 -1.6737926 -1.6737724 -1.6737611 :EIG00056: -1.6737544 -1.6737443 -1.6737362 -1.6737338 -1.6737189 :EIG00061: -1.6733996 -1.6733975 -1.6733911 -1.6733851 -1.6733834 @@ -7450,7 +7450,7 @@ :EIG00086: -1.6730670 -1.6730601 -1.6730518 -1.6730421 -1.6730201 :EIG00091: -1.6729954 -1.6729891 -1.6729828 -1.6729586 -1.6729491 :EIG00096: -1.6729345 -1.6729283 -1.6729195 -1.6729106 -1.6729060 - + :EIG00101: -1.6728827 -1.6728667 -1.6728664 -1.6728544 -1.6728431 :EIG00106: -1.6728409 -1.6728332 -1.6728315 -1.6728253 -1.6728188 :EIG00111: -1.6728020 -1.6727811 -1.6727784 -1.6727737 -1.6727601 @@ -7461,7 +7461,7 @@ :EIG00136: -1.0475744 -1.0472785 -1.0472206 -1.0471650 -1.0445840 :EIG00141: -1.0444544 -1.0444541 -1.0444540 -1.0444535 -1.0443553 :EIG00146: -1.0436224 -1.0436196 -1.0436068 -1.0417059 -1.0416359 - + :EIG00151: -1.0415922 -1.0412361 -1.0412315 -1.0412132 -1.0405365 :EIG00156: -1.0404482 -1.0404478 -1.0404474 -1.0404472 -1.0403010 :EIG00161: -0.2677522 -0.2677517 -0.2677508 -0.2600603 -0.2512579 @@ -7472,7 +7472,7 @@ :EIG00186: -0.2334501 -0.2334449 -0.2334400 -0.2107905 -0.2107894 :EIG00191: -0.2107651 -0.2107648 -0.2107418 -0.2107410 -0.2067299 :EIG00196: -0.2067094 -0.2066880 -0.2053057 -0.2052875 -0.2052691 - + :EIG00201: -0.1914443 -0.1914421 -0.1914414 -0.1884264 -0.1884107 :EIG00206: -0.1883817 -0.1883813 -0.1883531 -0.1883381 -0.1813555 :EIG00211: -0.1813407 -0.1813059 -0.1813049 -0.1812702 -0.1812581 @@ -7483,7 +7483,7 @@ :EIG00236: -0.1654253 -0.1654120 -0.1654116 -0.1653987 -0.1653257 :EIG00241: -0.1623706 -0.1623689 -0.1623686 -0.1561371 -0.1561349 :EIG00246: -0.1545504 -0.1545196 -0.1544907 -0.1538614 -0.1538001 - + :EIG00251: -0.1537356 -0.1516928 -0.1516609 -0.1516325 -0.1432260 :EIG00256: -0.1432253 0.2633272 0.3358525 0.3358882 0.3359215 :EIG00261: 0.3814145 0.3818962 0.3819301 0.3819668 0.4178963 @@ -7494,7 +7494,7 @@ :EIG00286: 0.4836137 0.4836356 0.4836583 0.4836644 0.4836873 :EIG00291: 0.4837133 0.5115078 0.5115511 0.5115862 0.5288950 :EIG00296: 0.5289141 0.5289475 0.5289522 0.5289875 0.5290070 - + :EIG00301: 0.5470184 0.5470366 0.5470558 0.5567140 0.5567371 :EIG00306: 0.5567642 0.5567692 0.5567957 0.5568197 0.5727397 :EIG00311: 0.5727550 0.5727720 0.5753332 0.5753671 0.5754042 @@ -7505,7 +7505,7 @@ :EIG00336: 0.6123212 0.6123375 0.6330739 0.6330879 0.6330905 :EIG00341: 0.6333773 0.6508243 0.6508341 0.6508384 0.6511946 :EIG00346: 0.6512209 0.6512437 0.6694096 0.6694163 0.6793058 - + :EIG00351: 0.6793327 0.6793634 0.6828986 0.6829019 0.6829040 :EIG00356: 0.6864183 0.6864402 0.7026335 0.7026715 0.7027107 :EIG00361: 0.7173838 0.7174275 0.7174765 0.7269374 0.7269630 @@ -7516,7 +7516,7 @@ :EIG00386: 0.7942015 0.7942335 0.8080888 0.8081058 0.8325783 :EIG00391: 0.8325893 0.8326035 0.8460867 0.8460906 0.8460943 :EIG00396: 0.8607486 0.8607814 0.8608024 0.8608121 0.8608307 - + :EIG00401: 0.8608677 0.8626334 0.8626531 0.8626764 0.8924727 :EIG00406: 0.8924888 0.8925080 0.8928991 0.8929137 0.8929268 :EIG00411: 0.9049397 0.9049472 0.9049593 0.9049648 0.9049761 @@ -7527,7 +7527,7 @@ :EIG00436: 1.0199490 1.0199585 1.0199881 1.0320300 1.0320456 :EIG00441: 1.0320555 1.0320757 1.0320814 1.0320977 1.0352851 :EIG00446: 1.0352920 1.0352968 1.0364512 1.0364575 1.0364637 - + :EIG00451: 1.0373462 1.0373498 1.0373548 1.0555259 1.0555987 :EIG00456: 1.0556712 1.0612678 1.0612728 1.0612935 1.0612957 :EIG00461: 1.0613153 1.0613209 1.0701193 1.0701222 1.0701388 @@ -7538,7 +7538,7 @@ :EIG00486: 1.1318820 1.1318834 1.1493997 1.1494566 1.1494969 :EIG00491: 1.1494983 1.1495378 1.1495949 1.1647833 1.1648013 :EIG00496: 1.1768953 1.1769153 1.1769309 1.1816437 1.1816516 - + :EIG00501: 1.1816844 1.1816876 1.1817193 1.1817252 1.2000369 :EIG00506: 1.2000449 1.2000526 1.2051275 1.2051558 1.2051822 :EIG00511: 1.2150287 1.2160986 1.2161288 1.2161540 1.2182253 @@ -7549,7 +7549,7 @@ :EIG00536: 1.2671363 1.2671444 1.2671614 1.2671636 1.2671840 :EIG00541: 1.2671924 1.2694270 1.2694526 1.2737283 1.2737546 :EIG00546: 1.2737787 1.2764553 1.2765005 1.2765512 1.2867706 - + :EIG00551: 1.2867766 1.2867882 1.3000319 1.3000551 1.3000792 :EIG00556: 1.3375793 1.3376476 1.3376796 1.3376829 1.3377120 :EIG00561: 1.3377822 1.3435104 1.3435167 1.3435663 1.3435720 @@ -7560,7 +7560,7 @@ :EIG00586: 1.4096609 1.4097040 1.4097477 1.4157198 1.4157432 :EIG00591: 1.4157675 1.4225303 1.4225424 1.4225553 1.4388571 :EIG00596: 1.4388858 1.4389121 1.4544866 1.4545020 1.4545144 - + :EIG00601: 1.4580186 1.4580318 1.4580480 1.4636796 1.4636842 :EIG00606: 1.4637134 1.4637159 1.4637468 1.4637545 1.4656301 :EIG00611: 1.4656437 1.4656541 1.4727250 1.4727382 1.4757180 @@ -7571,7 +7571,7 @@ :EIG00636: 1.5597384 1.5597463 1.5597744 1.5598011 1.5662415 :EIG00641: 1.5662579 1.5662741 1.5985870 1.6062136 1.6062392 :EIG00646: 1.6062650 1.6198267 1.6198402 1.6198656 1.6198715 - + :EIG00651: 1.6199103 1.6199249 1.6319166 1.6319538 1.6319975 :EIG00656: 1.6343651 1.6344130 1.6344522 1.6442699 1.6443448 :EIG00661: 1.6443737 1.6443761 1.6444025 1.6444730 1.6484122 @@ -7582,7 +7582,7 @@ :EIG00686: 1.7093784 1.7094185 1.7094360 1.7109265 1.7109414 :EIG00691: 1.7109514 1.7141912 1.7142199 1.7142559 1.7206269 :EIG00696: 1.7206584 1.7206964 1.7399158 1.7399167 1.7399235 - + :EIG00701: 1.7659730 1.7660085 1.7660379 1.7742131 1.7742931 :EIG00706: 1.7743693 1.8064653 1.8064748 1.8064981 1.8065079 :EIG00711: 1.8065297 1.8065370 1.8100991 1.8101280 1.8101599 @@ -7593,7 +7593,7 @@ :EIG00736: 1.8422677 1.8422824 1.8422928 1.8555666 1.8555826 :EIG00741: 1.8556226 1.8556273 1.8556626 1.8556838 1.8671039 :EIG00746: 1.8671369 1.8671613 1.8895437 1.8895621 1.8895799 - + :EIG00751: 1.8952011 1.8952633 1.8952827 1.8952837 1.8953011 :EIG00756: 1.8953632 1.9120982 1.9121437 1.9121974 1.9219579 :EIG00761: 1.9219803 1.9220089 1.9230362 1.9230666 1.9230966 @@ -7604,7 +7604,7 @@ :EIG00786: 1.9651761 1.9651879 1.9652233 1.9652270 1.9652629 :EIG00791: 1.9652736 1.9717973 1.9903507 1.9903676 1.9903864 :EIG00796: 1.9959432 1.9959762 1.9960058 1.9975144 1.9975183 - + :EIG00801: 1.9975225 2.0319257 2.0319294 2.0319407 2.0511352 :EIG00806: 2.0660443 2.0660470 2.0660508 2.0732857 2.0733214 :EIG00811: 2.0733565 2.0733738 2.0734152 2.0734581 2.0735304 @@ -7615,7 +7615,7 @@ :EIG00836: 2.1124854 2.1124875 2.1125030 2.1144362 2.1203370 :EIG00841: 2.1203403 2.1204297 2.1204300 2.1205154 2.1205185 :EIG00846: 2.1219457 2.1219791 2.1220097 2.1343670 2.1343854 - + :EIG00851: 2.1599644 2.1600084 2.1600178 2.1600237 2.1600310 :EIG00856: 2.1600737 2.1623271 2.1623830 2.1624438 2.1726700 :EIG00861: 2.1726828 2.1727138 2.1727831 2.1727940 2.1817422 @@ -7626,7 +7626,7 @@ :EIG00886: 2.2407731 2.2408342 2.2408890 2.2408921 2.2409502 :EIG00891: 2.2410066 2.2482161 2.2482640 2.2483092 2.2601956 :EIG00896: 2.2602299 2.2602552 2.2679076 2.2679525 2.2679942 - + :EIG00901: 2.2730394 2.2730448 2.2731938 2.2732469 2.2732958 :EIG00906: 2.2825840 2.2826048 2.2826267 2.2910114 2.2966067 :EIG00911: 2.2966301 2.2966461 2.2966469 2.2966637 2.2966886 @@ -7637,7 +7637,7 @@ :EIG00936: 2.3757168 2.3775785 2.3787399 2.3787654 2.3787918 :EIG00941: 2.3847844 2.3848006 2.3848029 2.3871028 2.3871080 :EIG00946: 2.3871132 2.3971705 2.3972456 2.3973204 2.4001619 - + :EIG00951: 2.4001756 2.4001798 2.4052184 2.4052630 2.4052969 :EIG00956: 2.4052999 2.4053316 2.4053768 2.4149864 2.4150183 :EIG00961: 2.4150482 2.4219145 2.4219300 2.4237474 2.4237853 @@ -7648,7 +7648,7 @@ :EIG00986: 2.4695558 2.4695881 2.4829090 2.4829510 2.4829847 :EIG00991: 2.4854540 2.4855063 2.4855294 2.4855343 2.4855483 :EIG00996: 2.4856011 2.4888350 2.4888396 2.4888697 2.4888736 - + :EIG01001: 2.4889044 2.4889137 2.4907309 2.4958865 2.4958894 :EIG01006: 2.4959007 2.4993782 2.4994040 2.4994150 ******************************************************** @@ -7684,7 +7684,7 @@ -:POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -7693,11 +7693,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164118 -:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -7707,7 +7707,7 @@ -:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -7716,11 +7716,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164088 -:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -7730,7 +7730,7 @@ -:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -7739,11 +7739,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164088 -:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -7753,7 +7753,7 @@ -:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -7762,11 +7762,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164088 -:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -7776,7 +7776,7 @@ -:POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -7785,11 +7785,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164088 -:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -7799,7 +7799,7 @@ -:POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -7808,11 +7808,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164088 -:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -7822,7 +7822,7 @@ -:POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -7831,11 +7831,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164088 -:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -7845,7 +7845,7 @@ -:POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -7854,11 +7854,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164088 -:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -7868,7 +7868,7 @@ -:POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -7877,11 +7877,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164088 -:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -7891,7 +7891,7 @@ -:POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -7900,11 +7900,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164088 -:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -7914,7 +7914,7 @@ -:POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -7923,11 +7923,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164088 -:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -7937,7 +7937,7 @@ -:POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -7946,11 +7946,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164088 -:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -7960,7 +7960,7 @@ -:POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -7969,11 +7969,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 8.164088 -:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -7983,7 +7983,7 @@ -:POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -7992,11 +7992,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 8.164088 -:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -8006,7 +8006,7 @@ -:POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8015,11 +8015,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 8.164088 -:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -8029,7 +8029,7 @@ -:POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8038,11 +8038,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 8.164088 -:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -8052,7 +8052,7 @@ -:POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8061,11 +8061,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 8.164112 -:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -8075,7 +8075,7 @@ -:POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8084,11 +8084,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 8.164065 -:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -8098,7 +8098,7 @@ -:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8107,11 +8107,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 8.164087 -:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -8121,7 +8121,7 @@ -:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8130,11 +8130,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 8.164090 -:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -8144,7 +8144,7 @@ -:POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8153,11 +8153,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 8.164112 -:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -8167,7 +8167,7 @@ -:POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8176,11 +8176,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 8.164065 -:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -8190,7 +8190,7 @@ -:POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8199,11 +8199,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 8.164087 -:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -8213,7 +8213,7 @@ -:POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8222,11 +8222,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 8.164090 -:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -8236,7 +8236,7 @@ -:POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8245,11 +8245,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA025: TOTAL VALENCE CHARGE INSIDE SPHERE 25 = 8.164112 -:PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL025: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL025: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH025: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -8259,7 +8259,7 @@ -:POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8268,11 +8268,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA026: TOTAL VALENCE CHARGE INSIDE SPHERE 26 = 8.164065 -:PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL026: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL026: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH026: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -8282,7 +8282,7 @@ -:POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8291,11 +8291,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA027: TOTAL VALENCE CHARGE INSIDE SPHERE 27 = 8.164112 -:PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL027: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL027: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH027: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -8305,7 +8305,7 @@ -:POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8314,11 +8314,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA028: TOTAL VALENCE CHARGE INSIDE SPHERE 28 = 8.164065 -:PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL028: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL028: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH028: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -8328,7 +8328,7 @@ -:POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8337,11 +8337,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA029: TOTAL VALENCE CHARGE INSIDE SPHERE 29 = 8.164087 -:PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL029: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL029: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH029: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -8351,7 +8351,7 @@ -:POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8360,11 +8360,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA030: TOTAL VALENCE CHARGE INSIDE SPHERE 30 = 8.164090 -:PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL030: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL030: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH030: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -8374,7 +8374,7 @@ -:POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8383,11 +8383,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA031: TOTAL VALENCE CHARGE INSIDE SPHERE 31 = 8.164087 -:PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL031: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL031: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH031: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -8397,7 +8397,7 @@ -:POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8406,11 +8406,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA032: TOTAL VALENCE CHARGE INSIDE SPHERE 32 = 8.164090 -:PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL032: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL032: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH032: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -8420,7 +8420,7 @@ -:POS033: ATOM -33 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS033: ATOM -33 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8429,11 +8429,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA033: TOTAL VALENCE CHARGE INSIDE SPHERE 33 = 6.400319 -:PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL033: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL033: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH033: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -8443,7 +8443,7 @@ -:POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8452,11 +8452,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA034: TOTAL VALENCE CHARGE INSIDE SPHERE 34 = 6.400321 -:PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL034: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL034: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH034: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -8466,7 +8466,7 @@ -:POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8475,11 +8475,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA035: TOTAL VALENCE CHARGE INSIDE SPHERE 35 = 6.400319 -:PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL035: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL035: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH035: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -8489,7 +8489,7 @@ -:POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8498,11 +8498,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA036: TOTAL VALENCE CHARGE INSIDE SPHERE 36 = 6.400321 -:PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL036: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL036: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH036: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -8512,7 +8512,7 @@ -:POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8521,11 +8521,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA037: TOTAL VALENCE CHARGE INSIDE SPHERE 37 = 6.400319 -:PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL037: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL037: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH037: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -8535,7 +8535,7 @@ -:POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8544,11 +8544,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA038: TOTAL VALENCE CHARGE INSIDE SPHERE 38 = 6.400321 -:PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL038: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL038: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH038: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -8558,7 +8558,7 @@ -:POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8567,11 +8567,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA039: TOTAL VALENCE CHARGE INSIDE SPHERE 39 = 6.400319 -:PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL039: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL039: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH039: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -8581,7 +8581,7 @@ -:POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8590,11 +8590,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA040: TOTAL VALENCE CHARGE INSIDE SPHERE 40 = 6.400321 -:PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL040: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL040: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH040: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -8604,7 +8604,7 @@ -:POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8613,11 +8613,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA041: TOTAL VALENCE CHARGE INSIDE SPHERE 41 = 6.400754 -:PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL041: 1.8311 4.5646 0.0042 0.0007 1.5216 1.5215 1.5215 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL041: 1.8245 -1.0471 0.0015 -1.6220 0.0006 -1.6980 0.0002 -1.7336 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH041: 0.0066 -0.2235 4.5631 -0.1950 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -8627,7 +8627,7 @@ -:POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8636,11 +8636,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA042: TOTAL VALENCE CHARGE INSIDE SPHERE 42 = 6.399897 -:PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL042: 1.8311 4.5638 0.0042 0.0007 1.5212 1.5213 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL042: 1.8245 -1.0457 0.0015 -1.6202 0.0006 -1.6966 0.0002 -1.7324 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH042: 0.0066 -0.2233 4.5623 -0.1936 0.0036 -0.2003 0.0004 -0.1868 QXX QXY QYY QZZ UP TO R @@ -8650,7 +8650,7 @@ -:POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8659,11 +8659,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA043: TOTAL VALENCE CHARGE INSIDE SPHERE 43 = 6.400321 -:PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL043: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL043: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH043: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -8673,7 +8673,7 @@ -:POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8682,11 +8682,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA044: TOTAL VALENCE CHARGE INSIDE SPHERE 44 = 6.400319 -:PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL044: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL044: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH044: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -8696,7 +8696,7 @@ -:POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8705,11 +8705,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA045: TOTAL VALENCE CHARGE INSIDE SPHERE 45 = 6.400321 -:PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL045: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL045: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH045: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -8719,7 +8719,7 @@ -:POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8728,11 +8728,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA046: TOTAL VALENCE CHARGE INSIDE SPHERE 46 = 6.400319 -:PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL046: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL046: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH046: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -8742,7 +8742,7 @@ -:POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8751,11 +8751,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA047: TOTAL VALENCE CHARGE INSIDE SPHERE 47 = 6.400319 -:PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL047: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL047: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH047: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -8765,7 +8765,7 @@ -:POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8774,11 +8774,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA048: TOTAL VALENCE CHARGE INSIDE SPHERE 48 = 6.400321 -:PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL048: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL048: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH048: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -8788,7 +8788,7 @@ -:POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8797,11 +8797,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA049: TOTAL VALENCE CHARGE INSIDE SPHERE 49 = 6.400319 -:PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL049: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL049: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH049: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -8811,7 +8811,7 @@ -:POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8820,11 +8820,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA050: TOTAL VALENCE CHARGE INSIDE SPHERE 50 = 6.400320 -:PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL050: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL050: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH050: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -8834,7 +8834,7 @@ -:POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8843,11 +8843,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA051: TOTAL VALENCE CHARGE INSIDE SPHERE 51 = 6.400319 -:PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL051: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL051: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH051: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -8857,7 +8857,7 @@ -:POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8866,11 +8866,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA052: TOTAL VALENCE CHARGE INSIDE SPHERE 52 = 6.400320 -:PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL052: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL052: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH052: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -8880,7 +8880,7 @@ -:POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8889,11 +8889,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA053: TOTAL VALENCE CHARGE INSIDE SPHERE 53 = 6.400320 -:PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL053: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL053: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH053: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -8903,7 +8903,7 @@ -:POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8912,11 +8912,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA054: TOTAL VALENCE CHARGE INSIDE SPHERE 54 = 6.400320 -:PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL054: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL054: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH054: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -8926,7 +8926,7 @@ -:POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8935,11 +8935,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA055: TOTAL VALENCE CHARGE INSIDE SPHERE 55 = 6.400320 -:PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL055: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL055: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH055: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -8949,7 +8949,7 @@ -:POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8958,11 +8958,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA056: TOTAL VALENCE CHARGE INSIDE SPHERE 56 = 6.400320 -:PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL056: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL056: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH056: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -8972,7 +8972,7 @@ -:POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8981,11 +8981,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA057: TOTAL VALENCE CHARGE INSIDE SPHERE 57 = 6.400319 -:PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL057: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL057: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH057: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -8995,7 +8995,7 @@ -:POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -9004,11 +9004,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA058: TOTAL VALENCE CHARGE INSIDE SPHERE 58 = 6.400320 -:PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL058: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL058: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH058: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -9018,7 +9018,7 @@ -:POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -9027,11 +9027,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA059: TOTAL VALENCE CHARGE INSIDE SPHERE 59 = 6.400320 -:PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL059: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL059: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH059: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -9041,7 +9041,7 @@ -:POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -9050,11 +9050,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA060: TOTAL VALENCE CHARGE INSIDE SPHERE 60 = 6.400320 -:PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL060: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL060: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH060: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -9064,7 +9064,7 @@ -:POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -9073,11 +9073,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA061: TOTAL VALENCE CHARGE INSIDE SPHERE 61 = 6.400319 -:PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL061: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL061: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH061: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -9087,7 +9087,7 @@ -:POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -9096,11 +9096,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA062: TOTAL VALENCE CHARGE INSIDE SPHERE 62 = 6.400320 -:PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL062: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL062: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH062: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -9110,7 +9110,7 @@ -:POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -9119,11 +9119,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA063: TOTAL VALENCE CHARGE INSIDE SPHERE 63 = 6.400320 -:PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL063: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL063: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH063: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -9133,7 +9133,7 @@ -:POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -9142,11 +9142,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA064: TOTAL VALENCE CHARGE INSIDE SPHERE 64 = 6.400320 -:PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL064: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL064: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH064: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -9705,7 +9705,7 @@ :RTO063: 63 25.473585 0.000000 3536.577568 3562.051154 :RTO064: 64 25.473585 0.000000 3536.577569 3562.051154 Note: symmetry trapping - + CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9388290 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 @@ -9774,7 +9774,7 @@ :NTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 - + CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9389537 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 @@ -9843,7 +9843,7 @@ :OTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 - + CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 @@ -9912,7 +9912,7 @@ :DIS : CHARGE DISTANCE ( 0.0000000 for atom 22 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.585D-08 0.762D-08 0.102D-07 - + ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * @@ -9922,9 +9922,9 @@ * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** - -:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 3.214E-07 % -:CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 5.275E-08 % + +:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 3.214E-07 % +:CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 5.275E-08 % :INFO : Dynamic rescale 2.257E+01 1.000E-01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.378D-01 0.200D+00 0.286D+00 0.378D-01 @@ -9932,7 +9932,7 @@ :DIRP : |BROYD|= 1.076E-07 |PRATT|= 9.723E-09 ANGLE= 0.1 DEGREES :DIRB : |BROYD|= 1.522E-07 |PRATT|= 1.375E-08 ANGLE= 0.4 DEGREES :MIX : MSR1 REGULARIZATION: 3.50E-04 GREED: 0.038 - + CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9389537 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 @@ -10209,9 +10209,9 @@ --------- :NATO : 64 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL - SUBSTANCE: Title + SUBSTANCE: Title - LATTICE = P + LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 @@ -11825,7 +11825,7 @@ :VZERY:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 :VZERX:v0,v0c,v0x -1.12280 -0.47242 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 @@ -11837,7 +11837,7 @@ :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 @@ -11849,7 +11849,7 @@ :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 @@ -11861,7 +11861,7 @@ :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 @@ -11873,7 +11873,7 @@ :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 @@ -11885,7 +11885,7 @@ :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 @@ -11897,7 +11897,7 @@ :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 @@ -11909,7 +11909,7 @@ :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 @@ -11921,7 +11921,7 @@ :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 @@ -11933,7 +11933,7 @@ :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 @@ -11945,7 +11945,7 @@ :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 @@ -11957,7 +11957,7 @@ :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 @@ -11969,7 +11969,7 @@ :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -0.3432 @@ -11981,7 +11981,7 @@ :E1_0013: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -0.3432 @@ -11993,7 +11993,7 @@ :E1_0014: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -0.3432 @@ -12005,7 +12005,7 @@ :E1_0015: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -0.3432 @@ -12017,7 +12017,7 @@ :E1_0016: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -0.3432 @@ -12029,7 +12029,7 @@ :E1_0017: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -0.3432 @@ -12041,7 +12041,7 @@ :E1_0018: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -0.3432 @@ -12053,7 +12053,7 @@ :E1_0019: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -0.3432 @@ -12065,7 +12065,7 @@ :E1_0020: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -0.3432 @@ -12077,7 +12077,7 @@ :E1_0021: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -0.3432 @@ -12089,7 +12089,7 @@ :E1_0022: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -0.3432 @@ -12101,7 +12101,7 @@ :E1_0023: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -0.3432 @@ -12113,7 +12113,7 @@ :E1_0024: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0025: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0025: E( 0)= -0.3432 @@ -12125,7 +12125,7 @@ :E1_0025: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0026: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0026: E( 0)= -0.3432 @@ -12137,7 +12137,7 @@ :E1_0026: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0027: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0027: E( 0)= -0.3432 @@ -12149,7 +12149,7 @@ :E1_0027: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0028: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0028: E( 0)= -0.3432 @@ -12161,7 +12161,7 @@ :E1_0028: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0029: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0029: E( 0)= -0.3432 @@ -12173,7 +12173,7 @@ :E1_0029: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0030: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0030: E( 0)= -0.3432 @@ -12185,7 +12185,7 @@ :E1_0030: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0031: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0031: E( 0)= -0.3432 @@ -12197,7 +12197,7 @@ :E1_0031: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0032: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0032: E( 0)= -0.3432 @@ -12209,7 +12209,7 @@ :E1_0032: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0033: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0033: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12219,7 +12219,7 @@ :E1_0033: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0034: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0034: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12229,7 +12229,7 @@ :E1_0034: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0035: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0035: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12239,7 +12239,7 @@ :E1_0035: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0036: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0036: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12249,7 +12249,7 @@ :E1_0036: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0037: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0037: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12259,7 +12259,7 @@ :E1_0037: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0038: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0038: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12269,7 +12269,7 @@ :E1_0038: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0039: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0039: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12279,7 +12279,7 @@ :E1_0039: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0040: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0040: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12289,7 +12289,7 @@ :E1_0040: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0041: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0041: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12299,7 +12299,7 @@ :E1_0041: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0042: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0042: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12309,7 +12309,7 @@ :E1_0042: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0043: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0043: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12319,7 +12319,7 @@ :E1_0043: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0044: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0044: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12329,7 +12329,7 @@ :E1_0044: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0045: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0045: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12339,7 +12339,7 @@ :E1_0045: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0046: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0046: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12349,7 +12349,7 @@ :E1_0046: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0047: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0047: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12359,7 +12359,7 @@ :E1_0047: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0048: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0048: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12369,7 +12369,7 @@ :E1_0048: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0049: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0049: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12379,7 +12379,7 @@ :E1_0049: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0050: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0050: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12389,7 +12389,7 @@ :E1_0050: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0051: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0051: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12399,7 +12399,7 @@ :E1_0051: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0052: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0052: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12409,7 +12409,7 @@ :E1_0052: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0053: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0053: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12419,7 +12419,7 @@ :E1_0053: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0054: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0054: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12429,7 +12429,7 @@ :E1_0054: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0055: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0055: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12439,7 +12439,7 @@ :E1_0055: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0056: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0056: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12449,7 +12449,7 @@ :E1_0056: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0057: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0057: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12459,7 +12459,7 @@ :E1_0057: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0058: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0058: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12469,7 +12469,7 @@ :E1_0058: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0059: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0059: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12479,7 +12479,7 @@ :E1_0059: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0060: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0060: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12489,7 +12489,7 @@ :E1_0060: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0061: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0061: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12499,7 +12499,7 @@ :E1_0061: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0062: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0062: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12509,7 +12509,7 @@ :E1_0062: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0063: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0063: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12519,7 +12519,7 @@ :E1_0063: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0064: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0064: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12530,7 +12530,7 @@ APW+lo K= 0.25000 0.25000 0.25000 1 -:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR: +:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7372878 -3.7372765 -3.7372758 -3.7372676 -3.7371836 :EIG00006: -3.7371683 -3.7371674 -3.7371575 -3.7371555 -3.7371437 @@ -12542,7 +12542,7 @@ :EIG00036: -1.6742400 -1.6740459 -1.6740348 -1.6740174 -1.6740097 :EIG00041: -1.6740092 -1.6740040 -1.6739963 -1.6739890 -1.6739704 :EIG00046: -1.6739016 -1.6738702 -1.6738636 -1.6738329 -1.6738245 - + :EIG00051: -1.6737995 -1.6737935 -1.6737926 -1.6737724 -1.6737611 :EIG00056: -1.6737544 -1.6737443 -1.6737362 -1.6737338 -1.6737189 :EIG00061: -1.6733996 -1.6733975 -1.6733911 -1.6733851 -1.6733834 @@ -12553,7 +12553,7 @@ :EIG00086: -1.6730670 -1.6730601 -1.6730518 -1.6730421 -1.6730201 :EIG00091: -1.6729954 -1.6729891 -1.6729828 -1.6729586 -1.6729491 :EIG00096: -1.6729345 -1.6729283 -1.6729195 -1.6729106 -1.6729060 - + :EIG00101: -1.6728827 -1.6728667 -1.6728664 -1.6728544 -1.6728431 :EIG00106: -1.6728409 -1.6728332 -1.6728315 -1.6728253 -1.6728188 :EIG00111: -1.6728020 -1.6727811 -1.6727784 -1.6727737 -1.6727601 @@ -12564,7 +12564,7 @@ :EIG00136: -1.0475744 -1.0472785 -1.0472206 -1.0471650 -1.0445840 :EIG00141: -1.0444544 -1.0444541 -1.0444540 -1.0444535 -1.0443553 :EIG00146: -1.0436224 -1.0436196 -1.0436068 -1.0417059 -1.0416359 - + :EIG00151: -1.0415922 -1.0412361 -1.0412315 -1.0412132 -1.0405365 :EIG00156: -1.0404482 -1.0404478 -1.0404474 -1.0404472 -1.0403010 :EIG00161: -0.2677522 -0.2677517 -0.2677508 -0.2600603 -0.2512579 @@ -12575,7 +12575,7 @@ :EIG00186: -0.2334501 -0.2334449 -0.2334400 -0.2107905 -0.2107894 :EIG00191: -0.2107651 -0.2107648 -0.2107418 -0.2107410 -0.2067299 :EIG00196: -0.2067094 -0.2066880 -0.2053057 -0.2052875 -0.2052691 - + :EIG00201: -0.1914443 -0.1914421 -0.1914414 -0.1884264 -0.1884107 :EIG00206: -0.1883817 -0.1883813 -0.1883531 -0.1883381 -0.1813555 :EIG00211: -0.1813407 -0.1813059 -0.1813049 -0.1812702 -0.1812581 @@ -12586,7 +12586,7 @@ :EIG00236: -0.1654253 -0.1654120 -0.1654116 -0.1653987 -0.1653257 :EIG00241: -0.1623706 -0.1623689 -0.1623686 -0.1561371 -0.1561349 :EIG00246: -0.1545504 -0.1545196 -0.1544907 -0.1538614 -0.1538001 - + :EIG00251: -0.1537356 -0.1516928 -0.1516609 -0.1516325 -0.1432260 :EIG00256: -0.1432253 0.2633272 0.3358525 0.3358882 0.3359215 :EIG00261: 0.3814145 0.3818962 0.3819301 0.3819668 0.4178963 @@ -12597,7 +12597,7 @@ :EIG00286: 0.4836137 0.4836356 0.4836583 0.4836644 0.4836873 :EIG00291: 0.4837133 0.5115078 0.5115511 0.5115862 0.5288950 :EIG00296: 0.5289141 0.5289475 0.5289522 0.5289875 0.5290070 - + :EIG00301: 0.5470184 0.5470366 0.5470558 0.5567140 0.5567371 :EIG00306: 0.5567642 0.5567692 0.5567957 0.5568197 0.5727397 :EIG00311: 0.5727550 0.5727720 0.5753332 0.5753671 0.5754042 @@ -12608,7 +12608,7 @@ :EIG00336: 0.6123212 0.6123375 0.6330739 0.6330879 0.6330905 :EIG00341: 0.6333773 0.6508243 0.6508341 0.6508384 0.6511946 :EIG00346: 0.6512209 0.6512437 0.6694096 0.6694163 0.6793058 - + :EIG00351: 0.6793327 0.6793634 0.6828986 0.6829019 0.6829040 :EIG00356: 0.6864183 0.6864402 0.7026335 0.7026715 0.7027107 :EIG00361: 0.7173838 0.7174275 0.7174765 0.7269374 0.7269630 @@ -12619,7 +12619,7 @@ :EIG00386: 0.7942015 0.7942335 0.8080888 0.8081058 0.8325783 :EIG00391: 0.8325893 0.8326035 0.8460867 0.8460906 0.8460943 :EIG00396: 0.8607486 0.8607814 0.8608024 0.8608121 0.8608307 - + :EIG00401: 0.8608677 0.8626334 0.8626531 0.8626764 0.8924727 :EIG00406: 0.8924888 0.8925080 0.8928991 0.8929137 0.8929268 :EIG00411: 0.9049397 0.9049472 0.9049593 0.9049648 0.9049761 @@ -12630,7 +12630,7 @@ :EIG00436: 1.0199490 1.0199585 1.0199881 1.0320300 1.0320456 :EIG00441: 1.0320555 1.0320757 1.0320814 1.0320977 1.0352851 :EIG00446: 1.0352920 1.0352968 1.0364512 1.0364575 1.0364637 - + :EIG00451: 1.0373462 1.0373498 1.0373548 1.0555259 1.0555987 :EIG00456: 1.0556712 1.0612678 1.0612728 1.0612935 1.0612957 :EIG00461: 1.0613153 1.0613209 1.0701193 1.0701222 1.0701388 @@ -12641,7 +12641,7 @@ :EIG00486: 1.1318820 1.1318834 1.1493997 1.1494566 1.1494969 :EIG00491: 1.1494983 1.1495378 1.1495949 1.1647833 1.1648013 :EIG00496: 1.1768953 1.1769153 1.1769309 1.1816437 1.1816516 - + :EIG00501: 1.1816844 1.1816876 1.1817193 1.1817252 1.2000369 :EIG00506: 1.2000449 1.2000526 1.2051275 1.2051558 1.2051822 :EIG00511: 1.2150287 1.2160986 1.2161288 1.2161540 1.2182253 @@ -12652,7 +12652,7 @@ :EIG00536: 1.2671363 1.2671444 1.2671614 1.2671636 1.2671840 :EIG00541: 1.2671924 1.2694270 1.2694526 1.2737283 1.2737546 :EIG00546: 1.2737787 1.2764553 1.2765005 1.2765512 1.2867706 - + :EIG00551: 1.2867766 1.2867882 1.3000319 1.3000551 1.3000792 :EIG00556: 1.3375793 1.3376476 1.3376796 1.3376829 1.3377120 :EIG00561: 1.3377822 1.3435104 1.3435167 1.3435663 1.3435720 @@ -12663,7 +12663,7 @@ :EIG00586: 1.4096609 1.4097040 1.4097477 1.4157198 1.4157432 :EIG00591: 1.4157675 1.4225303 1.4225424 1.4225553 1.4388571 :EIG00596: 1.4388858 1.4389121 1.4544866 1.4545020 1.4545144 - + :EIG00601: 1.4580186 1.4580318 1.4580480 1.4636796 1.4636842 :EIG00606: 1.4637134 1.4637159 1.4637468 1.4637545 1.4656301 :EIG00611: 1.4656437 1.4656541 1.4727250 1.4727382 1.4757180 @@ -12674,7 +12674,7 @@ :EIG00636: 1.5597384 1.5597463 1.5597744 1.5598011 1.5662415 :EIG00641: 1.5662579 1.5662741 1.5985870 1.6062136 1.6062392 :EIG00646: 1.6062650 1.6198267 1.6198402 1.6198656 1.6198715 - + :EIG00651: 1.6199103 1.6199249 1.6319166 1.6319538 1.6319975 :EIG00656: 1.6343651 1.6344130 1.6344522 1.6442699 1.6443448 :EIG00661: 1.6443737 1.6443761 1.6444025 1.6444730 1.6484122 @@ -12685,7 +12685,7 @@ :EIG00686: 1.7093784 1.7094185 1.7094360 1.7109265 1.7109414 :EIG00691: 1.7109514 1.7141912 1.7142199 1.7142559 1.7206269 :EIG00696: 1.7206584 1.7206964 1.7399158 1.7399167 1.7399235 - + :EIG00701: 1.7659730 1.7660085 1.7660379 1.7742131 1.7742931 :EIG00706: 1.7743693 1.8064653 1.8064748 1.8064981 1.8065079 :EIG00711: 1.8065297 1.8065370 1.8100991 1.8101280 1.8101599 @@ -12696,7 +12696,7 @@ :EIG00736: 1.8422677 1.8422824 1.8422928 1.8555666 1.8555826 :EIG00741: 1.8556226 1.8556273 1.8556626 1.8556838 1.8671039 :EIG00746: 1.8671369 1.8671613 1.8895437 1.8895621 1.8895799 - + :EIG00751: 1.8952011 1.8952633 1.8952827 1.8952837 1.8953011 :EIG00756: 1.8953632 1.9120982 1.9121437 1.9121974 1.9219579 :EIG00761: 1.9219803 1.9220089 1.9230362 1.9230666 1.9230966 @@ -12707,7 +12707,7 @@ :EIG00786: 1.9651761 1.9651879 1.9652233 1.9652270 1.9652629 :EIG00791: 1.9652736 1.9717973 1.9903507 1.9903676 1.9903864 :EIG00796: 1.9959432 1.9959762 1.9960058 1.9975144 1.9975183 - + :EIG00801: 1.9975225 2.0319257 2.0319294 2.0319407 2.0511352 :EIG00806: 2.0660443 2.0660470 2.0660508 2.0732857 2.0733214 :EIG00811: 2.0733565 2.0733738 2.0734152 2.0734581 2.0735304 @@ -12718,7 +12718,7 @@ :EIG00836: 2.1124854 2.1124875 2.1125030 2.1144362 2.1203370 :EIG00841: 2.1203403 2.1204297 2.1204300 2.1205154 2.1205185 :EIG00846: 2.1219457 2.1219791 2.1220097 2.1343670 2.1343854 - + :EIG00851: 2.1599644 2.1600084 2.1600178 2.1600237 2.1600310 :EIG00856: 2.1600737 2.1623271 2.1623830 2.1624438 2.1726700 :EIG00861: 2.1726828 2.1727138 2.1727831 2.1727940 2.1817422 @@ -12729,7 +12729,7 @@ :EIG00886: 2.2407731 2.2408342 2.2408890 2.2408921 2.2409502 :EIG00891: 2.2410066 2.2482161 2.2482640 2.2483092 2.2601956 :EIG00896: 2.2602299 2.2602552 2.2679076 2.2679525 2.2679942 - + :EIG00901: 2.2730394 2.2730448 2.2731938 2.2732469 2.2732958 :EIG00906: 2.2825840 2.2826048 2.2826267 2.2910114 2.2966067 :EIG00911: 2.2966301 2.2966461 2.2966469 2.2966637 2.2966886 @@ -12740,7 +12740,7 @@ :EIG00936: 2.3757168 2.3775785 2.3787399 2.3787654 2.3787918 :EIG00941: 2.3847844 2.3848006 2.3848029 2.3871028 2.3871080 :EIG00946: 2.3871132 2.3971705 2.3972456 2.3973204 2.4001619 - + :EIG00951: 2.4001756 2.4001798 2.4052184 2.4052630 2.4052969 :EIG00956: 2.4052999 2.4053316 2.4053768 2.4149864 2.4150183 :EIG00961: 2.4150482 2.4219145 2.4219300 2.4237474 2.4237853 @@ -12751,7 +12751,7 @@ :EIG00986: 2.4695558 2.4695881 2.4829090 2.4829510 2.4829847 :EIG00991: 2.4854540 2.4855063 2.4855294 2.4855343 2.4855483 :EIG00996: 2.4856011 2.4888350 2.4888396 2.4888697 2.4888736 - + :EIG01001: 2.4889044 2.4889137 2.4907309 2.4958865 2.4958894 :EIG01006: 2.4959007 2.4993782 2.4994040 2.4994150 ******************************************************** @@ -12787,7 +12787,7 @@ -:POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -12796,11 +12796,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164118 -:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -12810,7 +12810,7 @@ -:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -12819,11 +12819,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164088 -:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -12833,7 +12833,7 @@ -:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -12842,11 +12842,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164088 -:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -12856,7 +12856,7 @@ -:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -12865,11 +12865,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164088 -:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -12879,7 +12879,7 @@ -:POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -12888,11 +12888,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164088 -:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -12902,7 +12902,7 @@ -:POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -12911,11 +12911,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164088 -:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -12925,7 +12925,7 @@ -:POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -12934,11 +12934,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164088 -:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -12948,7 +12948,7 @@ -:POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -12957,11 +12957,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164088 -:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -12971,7 +12971,7 @@ -:POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -12980,11 +12980,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164088 -:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -12994,7 +12994,7 @@ -:POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13003,11 +13003,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164088 -:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -13017,7 +13017,7 @@ -:POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13026,11 +13026,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164088 -:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -13040,7 +13040,7 @@ -:POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13049,11 +13049,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164088 -:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -13063,7 +13063,7 @@ -:POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13072,11 +13072,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 8.164088 -:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -13086,7 +13086,7 @@ -:POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13095,11 +13095,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 8.164088 -:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -13109,7 +13109,7 @@ -:POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13118,11 +13118,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 8.164088 -:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -13132,7 +13132,7 @@ -:POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13141,11 +13141,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 8.164088 -:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -13155,7 +13155,7 @@ -:POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13164,11 +13164,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 8.164112 -:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -13178,7 +13178,7 @@ -:POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13187,11 +13187,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 8.164065 -:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -13201,7 +13201,7 @@ -:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13210,11 +13210,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 8.164087 -:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -13224,7 +13224,7 @@ -:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13233,11 +13233,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 8.164090 -:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -13247,7 +13247,7 @@ -:POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13256,11 +13256,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 8.164112 -:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -13270,7 +13270,7 @@ -:POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13279,11 +13279,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 8.164065 -:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -13293,7 +13293,7 @@ -:POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13302,11 +13302,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 8.164087 -:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -13316,7 +13316,7 @@ -:POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13325,11 +13325,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 8.164090 -:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -13339,7 +13339,7 @@ -:POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13348,11 +13348,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA025: TOTAL VALENCE CHARGE INSIDE SPHERE 25 = 8.164112 -:PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL025: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL025: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH025: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -13362,7 +13362,7 @@ -:POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13371,11 +13371,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA026: TOTAL VALENCE CHARGE INSIDE SPHERE 26 = 8.164065 -:PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL026: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL026: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH026: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -13385,7 +13385,7 @@ -:POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13394,11 +13394,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA027: TOTAL VALENCE CHARGE INSIDE SPHERE 27 = 8.164112 -:PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL027: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL027: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH027: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -13408,7 +13408,7 @@ -:POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13417,11 +13417,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA028: TOTAL VALENCE CHARGE INSIDE SPHERE 28 = 8.164065 -:PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL028: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL028: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH028: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -13431,7 +13431,7 @@ -:POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13440,11 +13440,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA029: TOTAL VALENCE CHARGE INSIDE SPHERE 29 = 8.164087 -:PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL029: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL029: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH029: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -13454,7 +13454,7 @@ -:POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13463,11 +13463,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA030: TOTAL VALENCE CHARGE INSIDE SPHERE 30 = 8.164090 -:PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL030: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL030: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH030: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -13477,7 +13477,7 @@ -:POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13486,11 +13486,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA031: TOTAL VALENCE CHARGE INSIDE SPHERE 31 = 8.164087 -:PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL031: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL031: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH031: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -13500,7 +13500,7 @@ -:POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13509,11 +13509,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA032: TOTAL VALENCE CHARGE INSIDE SPHERE 32 = 8.164090 -:PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL032: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL032: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH032: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -13523,7 +13523,7 @@ -:POS033: ATOM -33 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS033: ATOM -33 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13532,11 +13532,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA033: TOTAL VALENCE CHARGE INSIDE SPHERE 33 = 6.400319 -:PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL033: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL033: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH033: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -13546,7 +13546,7 @@ -:POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13555,11 +13555,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA034: TOTAL VALENCE CHARGE INSIDE SPHERE 34 = 6.400321 -:PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL034: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL034: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH034: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -13569,7 +13569,7 @@ -:POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13578,11 +13578,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA035: TOTAL VALENCE CHARGE INSIDE SPHERE 35 = 6.400319 -:PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL035: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL035: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH035: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -13592,7 +13592,7 @@ -:POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13601,11 +13601,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA036: TOTAL VALENCE CHARGE INSIDE SPHERE 36 = 6.400321 -:PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL036: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL036: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH036: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -13615,7 +13615,7 @@ -:POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13624,11 +13624,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA037: TOTAL VALENCE CHARGE INSIDE SPHERE 37 = 6.400319 -:PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL037: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL037: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH037: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -13638,7 +13638,7 @@ -:POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13647,11 +13647,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA038: TOTAL VALENCE CHARGE INSIDE SPHERE 38 = 6.400321 -:PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL038: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL038: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH038: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -13661,7 +13661,7 @@ -:POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13670,11 +13670,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA039: TOTAL VALENCE CHARGE INSIDE SPHERE 39 = 6.400319 -:PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL039: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL039: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH039: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -13684,7 +13684,7 @@ -:POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13693,11 +13693,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA040: TOTAL VALENCE CHARGE INSIDE SPHERE 40 = 6.400321 -:PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL040: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL040: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH040: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -13707,7 +13707,7 @@ -:POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13716,11 +13716,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA041: TOTAL VALENCE CHARGE INSIDE SPHERE 41 = 6.400754 -:PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL041: 1.8311 4.5646 0.0042 0.0007 1.5216 1.5215 1.5215 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL041: 1.8245 -1.0471 0.0015 -1.6220 0.0006 -1.6980 0.0002 -1.7336 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH041: 0.0066 -0.2235 4.5631 -0.1950 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -13730,7 +13730,7 @@ -:POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13739,11 +13739,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA042: TOTAL VALENCE CHARGE INSIDE SPHERE 42 = 6.399897 -:PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL042: 1.8311 4.5638 0.0042 0.0007 1.5212 1.5213 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL042: 1.8245 -1.0457 0.0015 -1.6202 0.0006 -1.6966 0.0002 -1.7324 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH042: 0.0066 -0.2233 4.5623 -0.1936 0.0036 -0.2003 0.0004 -0.1868 QXX QXY QYY QZZ UP TO R @@ -13753,7 +13753,7 @@ -:POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13762,11 +13762,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA043: TOTAL VALENCE CHARGE INSIDE SPHERE 43 = 6.400321 -:PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL043: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL043: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH043: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -13776,7 +13776,7 @@ -:POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13785,11 +13785,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA044: TOTAL VALENCE CHARGE INSIDE SPHERE 44 = 6.400319 -:PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL044: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL044: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH044: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -13799,7 +13799,7 @@ -:POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13808,11 +13808,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA045: TOTAL VALENCE CHARGE INSIDE SPHERE 45 = 6.400321 -:PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL045: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL045: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH045: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -13822,7 +13822,7 @@ -:POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13831,11 +13831,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA046: TOTAL VALENCE CHARGE INSIDE SPHERE 46 = 6.400319 -:PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL046: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL046: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH046: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -13845,7 +13845,7 @@ -:POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13854,11 +13854,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA047: TOTAL VALENCE CHARGE INSIDE SPHERE 47 = 6.400319 -:PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL047: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL047: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH047: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -13868,7 +13868,7 @@ -:POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13877,11 +13877,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA048: TOTAL VALENCE CHARGE INSIDE SPHERE 48 = 6.400321 -:PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL048: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL048: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH048: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -13891,7 +13891,7 @@ -:POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13900,11 +13900,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA049: TOTAL VALENCE CHARGE INSIDE SPHERE 49 = 6.400319 -:PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL049: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL049: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH049: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -13914,7 +13914,7 @@ -:POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13923,11 +13923,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA050: TOTAL VALENCE CHARGE INSIDE SPHERE 50 = 6.400320 -:PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL050: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL050: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH050: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -13937,7 +13937,7 @@ -:POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13946,11 +13946,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA051: TOTAL VALENCE CHARGE INSIDE SPHERE 51 = 6.400319 -:PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL051: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL051: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH051: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -13960,7 +13960,7 @@ -:POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13969,11 +13969,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA052: TOTAL VALENCE CHARGE INSIDE SPHERE 52 = 6.400320 -:PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL052: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL052: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH052: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -13983,7 +13983,7 @@ -:POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13992,11 +13992,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA053: TOTAL VALENCE CHARGE INSIDE SPHERE 53 = 6.400320 -:PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL053: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL053: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH053: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -14006,7 +14006,7 @@ -:POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -14015,11 +14015,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA054: TOTAL VALENCE CHARGE INSIDE SPHERE 54 = 6.400320 -:PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL054: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL054: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH054: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -14029,7 +14029,7 @@ -:POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -14038,11 +14038,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA055: TOTAL VALENCE CHARGE INSIDE SPHERE 55 = 6.400320 -:PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL055: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL055: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH055: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -14052,7 +14052,7 @@ -:POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -14061,11 +14061,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA056: TOTAL VALENCE CHARGE INSIDE SPHERE 56 = 6.400320 -:PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL056: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL056: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH056: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -14075,7 +14075,7 @@ -:POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -14084,11 +14084,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA057: TOTAL VALENCE CHARGE INSIDE SPHERE 57 = 6.400319 -:PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL057: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL057: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH057: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -14098,7 +14098,7 @@ -:POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -14107,11 +14107,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA058: TOTAL VALENCE CHARGE INSIDE SPHERE 58 = 6.400320 -:PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL058: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL058: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH058: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -14121,7 +14121,7 @@ -:POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -14130,11 +14130,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA059: TOTAL VALENCE CHARGE INSIDE SPHERE 59 = 6.400320 -:PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL059: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL059: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH059: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -14144,7 +14144,7 @@ -:POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -14153,11 +14153,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA060: TOTAL VALENCE CHARGE INSIDE SPHERE 60 = 6.400320 -:PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL060: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL060: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH060: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -14167,7 +14167,7 @@ -:POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -14176,11 +14176,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA061: TOTAL VALENCE CHARGE INSIDE SPHERE 61 = 6.400319 -:PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL061: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL061: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH061: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -14190,7 +14190,7 @@ -:POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -14199,11 +14199,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA062: TOTAL VALENCE CHARGE INSIDE SPHERE 62 = 6.400320 -:PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL062: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL062: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH062: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -14213,7 +14213,7 @@ -:POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -14222,11 +14222,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA063: TOTAL VALENCE CHARGE INSIDE SPHERE 63 = 6.400320 -:PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL063: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL063: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH063: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -14236,7 +14236,7 @@ -:POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -14245,11 +14245,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA064: TOTAL VALENCE CHARGE INSIDE SPHERE 64 = 6.400320 -:PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL064: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL064: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH064: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -14808,7 +14808,7 @@ :RTO063: 63 25.473585 0.000000 3536.577569 3562.051154 :RTO064: 64 25.473585 0.000000 3536.577568 3562.051153 Note: symmetry trapping - + CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9388290 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 @@ -14877,7 +14877,7 @@ :NTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 - + CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9389537 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 @@ -14946,7 +14946,7 @@ :OTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 - + CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 @@ -15015,7 +15015,7 @@ :DIS : CHARGE DISTANCE ( 0.0000000 for atom 48 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.223D-08 0.341D-08 0.419D-08 - + ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * @@ -15025,9 +15025,9 @@ * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** - -:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 1.088E-07 % -:CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 1.713E-08 % + +:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 1.088E-07 % +:CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 1.713E-08 % :INFO : Dynamic rescale 2.226E+01 1.000E-01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Singular value 2.847E+00 Weight 9.929E-01 Projections -8.292E-09 1.173E-08 @@ -15037,7 +15037,7 @@ :DIRP : |BROYD|= 9.271E-09 |PRATT|= 6.492E-09 ANGLE= 25.5 DEGREES :DIRB : |BROYD|= 1.303E-08 |PRATT|= 9.057E-09 ANGLE= 25.8 DEGREES :MIX : MSR1 REGULARIZATION: 2.41E-01 GREED: 0.076 - + CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9389538 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 @@ -15314,9 +15314,9 @@ --------- :NATO : 64 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL - SUBSTANCE: Title + SUBSTANCE: Title - LATTICE = P + LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 @@ -16930,7 +16930,7 @@ :VZERY:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 :VZERX:v0,v0c,v0x -1.12280 -0.47242 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 @@ -16942,7 +16942,7 @@ :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 @@ -16954,7 +16954,7 @@ :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 @@ -16966,7 +16966,7 @@ :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 @@ -16978,7 +16978,7 @@ :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 @@ -16990,7 +16990,7 @@ :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 @@ -17002,7 +17002,7 @@ :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 @@ -17014,7 +17014,7 @@ :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 @@ -17026,7 +17026,7 @@ :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 @@ -17038,7 +17038,7 @@ :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 @@ -17050,7 +17050,7 @@ :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 @@ -17062,7 +17062,7 @@ :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 @@ -17074,7 +17074,7 @@ :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -0.3432 @@ -17086,7 +17086,7 @@ :E1_0013: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -0.3432 @@ -17098,7 +17098,7 @@ :E1_0014: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -0.3432 @@ -17110,7 +17110,7 @@ :E1_0015: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -0.3432 @@ -17122,7 +17122,7 @@ :E1_0016: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -0.3432 @@ -17134,7 +17134,7 @@ :E1_0017: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -0.3432 @@ -17146,7 +17146,7 @@ :E1_0018: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -0.3432 @@ -17158,7 +17158,7 @@ :E1_0019: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -0.3432 @@ -17170,7 +17170,7 @@ :E1_0020: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -0.3432 @@ -17182,7 +17182,7 @@ :E1_0021: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -0.3432 @@ -17194,7 +17194,7 @@ :E1_0022: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -0.3432 @@ -17206,7 +17206,7 @@ :E1_0023: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -0.3432 @@ -17218,7 +17218,7 @@ :E1_0024: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0025: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0025: E( 0)= -0.3432 @@ -17230,7 +17230,7 @@ :E1_0025: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0026: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0026: E( 0)= -0.3432 @@ -17242,7 +17242,7 @@ :E1_0026: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0027: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0027: E( 0)= -0.3432 @@ -17254,7 +17254,7 @@ :E1_0027: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0028: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0028: E( 0)= -0.3432 @@ -17266,7 +17266,7 @@ :E1_0028: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0029: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0029: E( 0)= -0.3432 @@ -17278,7 +17278,7 @@ :E1_0029: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0030: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0030: E( 0)= -0.3432 @@ -17290,7 +17290,7 @@ :E1_0030: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0031: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0031: E( 0)= -0.3432 @@ -17302,7 +17302,7 @@ :E1_0031: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0032: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0032: E( 0)= -0.3432 @@ -17314,7 +17314,7 @@ :E1_0032: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0033: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0033: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17324,7 +17324,7 @@ :E1_0033: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0034: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0034: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17334,7 +17334,7 @@ :E1_0034: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0035: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0035: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17344,7 +17344,7 @@ :E1_0035: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0036: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0036: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17354,7 +17354,7 @@ :E1_0036: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0037: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0037: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17364,7 +17364,7 @@ :E1_0037: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0038: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0038: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17374,7 +17374,7 @@ :E1_0038: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0039: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0039: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17384,7 +17384,7 @@ :E1_0039: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0040: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0040: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17394,7 +17394,7 @@ :E1_0040: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0041: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0041: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17404,7 +17404,7 @@ :E1_0041: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0042: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0042: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17414,7 +17414,7 @@ :E1_0042: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0043: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0043: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17424,7 +17424,7 @@ :E1_0043: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0044: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0044: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17434,7 +17434,7 @@ :E1_0044: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0045: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0045: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17444,7 +17444,7 @@ :E1_0045: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0046: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0046: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17454,7 +17454,7 @@ :E1_0046: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0047: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0047: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17464,7 +17464,7 @@ :E1_0047: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0048: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0048: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17474,7 +17474,7 @@ :E1_0048: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0049: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0049: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17484,7 +17484,7 @@ :E1_0049: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0050: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0050: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17494,7 +17494,7 @@ :E1_0050: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0051: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0051: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17504,7 +17504,7 @@ :E1_0051: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0052: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0052: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17514,7 +17514,7 @@ :E1_0052: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0053: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0053: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17524,7 +17524,7 @@ :E1_0053: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0054: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0054: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17534,7 +17534,7 @@ :E1_0054: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0055: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0055: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17544,7 +17544,7 @@ :E1_0055: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0056: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0056: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17554,7 +17554,7 @@ :E1_0056: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0057: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0057: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17564,7 +17564,7 @@ :E1_0057: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0058: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0058: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17574,7 +17574,7 @@ :E1_0058: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0059: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0059: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17584,7 +17584,7 @@ :E1_0059: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0060: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0060: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17594,7 +17594,7 @@ :E1_0060: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0061: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0061: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17604,7 +17604,7 @@ :E1_0061: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0062: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0062: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17614,7 +17614,7 @@ :E1_0062: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0063: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0063: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17624,7 +17624,7 @@ :E1_0063: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0064: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0064: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17635,7 +17635,7 @@ APW+lo K= 0.25000 0.25000 0.25000 1 -:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR: +:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7372878 -3.7372765 -3.7372758 -3.7372676 -3.7371836 :EIG00006: -3.7371683 -3.7371674 -3.7371575 -3.7371555 -3.7371437 @@ -17647,7 +17647,7 @@ :EIG00036: -1.6742400 -1.6740459 -1.6740348 -1.6740174 -1.6740097 :EIG00041: -1.6740092 -1.6740040 -1.6739963 -1.6739890 -1.6739704 :EIG00046: -1.6739016 -1.6738702 -1.6738636 -1.6738329 -1.6738245 - + :EIG00051: -1.6737995 -1.6737935 -1.6737926 -1.6737724 -1.6737611 :EIG00056: -1.6737544 -1.6737443 -1.6737362 -1.6737338 -1.6737189 :EIG00061: -1.6733996 -1.6733975 -1.6733911 -1.6733851 -1.6733834 @@ -17658,7 +17658,7 @@ :EIG00086: -1.6730670 -1.6730601 -1.6730518 -1.6730421 -1.6730201 :EIG00091: -1.6729954 -1.6729891 -1.6729828 -1.6729586 -1.6729491 :EIG00096: -1.6729345 -1.6729283 -1.6729195 -1.6729106 -1.6729060 - + :EIG00101: -1.6728827 -1.6728667 -1.6728664 -1.6728544 -1.6728431 :EIG00106: -1.6728409 -1.6728332 -1.6728315 -1.6728253 -1.6728188 :EIG00111: -1.6728020 -1.6727811 -1.6727784 -1.6727737 -1.6727601 @@ -17669,7 +17669,7 @@ :EIG00136: -1.0475744 -1.0472785 -1.0472206 -1.0471650 -1.0445840 :EIG00141: -1.0444544 -1.0444541 -1.0444540 -1.0444535 -1.0443553 :EIG00146: -1.0436224 -1.0436196 -1.0436068 -1.0417059 -1.0416359 - + :EIG00151: -1.0415922 -1.0412361 -1.0412315 -1.0412132 -1.0405365 :EIG00156: -1.0404482 -1.0404478 -1.0404474 -1.0404472 -1.0403010 :EIG00161: -0.2677522 -0.2677517 -0.2677508 -0.2600603 -0.2512579 @@ -17680,7 +17680,7 @@ :EIG00186: -0.2334501 -0.2334449 -0.2334400 -0.2107905 -0.2107894 :EIG00191: -0.2107651 -0.2107648 -0.2107418 -0.2107410 -0.2067299 :EIG00196: -0.2067094 -0.2066880 -0.2053057 -0.2052875 -0.2052691 - + :EIG00201: -0.1914443 -0.1914421 -0.1914414 -0.1884264 -0.1884107 :EIG00206: -0.1883817 -0.1883813 -0.1883531 -0.1883381 -0.1813555 :EIG00211: -0.1813407 -0.1813059 -0.1813049 -0.1812702 -0.1812581 @@ -17691,7 +17691,7 @@ :EIG00236: -0.1654253 -0.1654120 -0.1654116 -0.1653987 -0.1653257 :EIG00241: -0.1623706 -0.1623689 -0.1623686 -0.1561371 -0.1561349 :EIG00246: -0.1545504 -0.1545196 -0.1544907 -0.1538614 -0.1538001 - + :EIG00251: -0.1537356 -0.1516928 -0.1516609 -0.1516325 -0.1432260 :EIG00256: -0.1432253 0.2633272 0.3358525 0.3358882 0.3359215 :EIG00261: 0.3814145 0.3818962 0.3819301 0.3819668 0.4178963 @@ -17702,7 +17702,7 @@ :EIG00286: 0.4836137 0.4836356 0.4836583 0.4836644 0.4836873 :EIG00291: 0.4837133 0.5115078 0.5115511 0.5115862 0.5288950 :EIG00296: 0.5289141 0.5289475 0.5289522 0.5289875 0.5290070 - + :EIG00301: 0.5470184 0.5470367 0.5470558 0.5567140 0.5567371 :EIG00306: 0.5567642 0.5567692 0.5567957 0.5568197 0.5727397 :EIG00311: 0.5727550 0.5727720 0.5753332 0.5753671 0.5754042 @@ -17713,7 +17713,7 @@ :EIG00336: 0.6123212 0.6123375 0.6330739 0.6330879 0.6330905 :EIG00341: 0.6333773 0.6508243 0.6508341 0.6508384 0.6511946 :EIG00346: 0.6512209 0.6512437 0.6694096 0.6694163 0.6793058 - + :EIG00351: 0.6793327 0.6793634 0.6828986 0.6829019 0.6829040 :EIG00356: 0.6864183 0.6864402 0.7026335 0.7026715 0.7027107 :EIG00361: 0.7173838 0.7174275 0.7174765 0.7269374 0.7269630 @@ -17724,7 +17724,7 @@ :EIG00386: 0.7942015 0.7942335 0.8080888 0.8081058 0.8325783 :EIG00391: 0.8325893 0.8326035 0.8460867 0.8460906 0.8460943 :EIG00396: 0.8607486 0.8607814 0.8608024 0.8608121 0.8608307 - + :EIG00401: 0.8608677 0.8626334 0.8626531 0.8626764 0.8924727 :EIG00406: 0.8924888 0.8925080 0.8928991 0.8929137 0.8929268 :EIG00411: 0.9049397 0.9049472 0.9049593 0.9049648 0.9049761 @@ -17735,7 +17735,7 @@ :EIG00436: 1.0199490 1.0199585 1.0199881 1.0320300 1.0320456 :EIG00441: 1.0320555 1.0320757 1.0320814 1.0320977 1.0352851 :EIG00446: 1.0352920 1.0352968 1.0364512 1.0364575 1.0364637 - + :EIG00451: 1.0373462 1.0373498 1.0373548 1.0555259 1.0555987 :EIG00456: 1.0556712 1.0612678 1.0612728 1.0612935 1.0612957 :EIG00461: 1.0613153 1.0613209 1.0701193 1.0701222 1.0701388 @@ -17746,7 +17746,7 @@ :EIG00486: 1.1318820 1.1318834 1.1493997 1.1494566 1.1494969 :EIG00491: 1.1494983 1.1495378 1.1495949 1.1647833 1.1648013 :EIG00496: 1.1768953 1.1769153 1.1769309 1.1816437 1.1816516 - + :EIG00501: 1.1816844 1.1816876 1.1817193 1.1817252 1.2000369 :EIG00506: 1.2000449 1.2000526 1.2051275 1.2051558 1.2051822 :EIG00511: 1.2150287 1.2160986 1.2161288 1.2161540 1.2182253 @@ -17757,7 +17757,7 @@ :EIG00536: 1.2671363 1.2671444 1.2671614 1.2671636 1.2671840 :EIG00541: 1.2671924 1.2694270 1.2694526 1.2737283 1.2737546 :EIG00546: 1.2737787 1.2764553 1.2765005 1.2765512 1.2867706 - + :EIG00551: 1.2867766 1.2867882 1.3000319 1.3000551 1.3000792 :EIG00556: 1.3375793 1.3376477 1.3376796 1.3376829 1.3377120 :EIG00561: 1.3377822 1.3435104 1.3435167 1.3435663 1.3435720 @@ -17768,7 +17768,7 @@ :EIG00586: 1.4096609 1.4097040 1.4097477 1.4157198 1.4157432 :EIG00591: 1.4157675 1.4225303 1.4225424 1.4225553 1.4388571 :EIG00596: 1.4388858 1.4389121 1.4544866 1.4545020 1.4545144 - + :EIG00601: 1.4580186 1.4580318 1.4580480 1.4636796 1.4636842 :EIG00606: 1.4637134 1.4637159 1.4637468 1.4637545 1.4656301 :EIG00611: 1.4656437 1.4656541 1.4727250 1.4727382 1.4757180 @@ -17779,7 +17779,7 @@ :EIG00636: 1.5597384 1.5597463 1.5597744 1.5598011 1.5662415 :EIG00641: 1.5662579 1.5662741 1.5985870 1.6062136 1.6062392 :EIG00646: 1.6062650 1.6198267 1.6198402 1.6198656 1.6198715 - + :EIG00651: 1.6199103 1.6199249 1.6319166 1.6319538 1.6319975 :EIG00656: 1.6343651 1.6344130 1.6344522 1.6442699 1.6443448 :EIG00661: 1.6443737 1.6443761 1.6444025 1.6444730 1.6484122 @@ -17790,7 +17790,7 @@ :EIG00686: 1.7093784 1.7094185 1.7094360 1.7109265 1.7109414 :EIG00691: 1.7109514 1.7141912 1.7142199 1.7142559 1.7206269 :EIG00696: 1.7206584 1.7206964 1.7399158 1.7399167 1.7399235 - + :EIG00701: 1.7659730 1.7660085 1.7660379 1.7742131 1.7742931 :EIG00706: 1.7743693 1.8064653 1.8064748 1.8064981 1.8065079 :EIG00711: 1.8065297 1.8065370 1.8100991 1.8101280 1.8101599 @@ -17801,7 +17801,7 @@ :EIG00736: 1.8422677 1.8422824 1.8422928 1.8555666 1.8555826 :EIG00741: 1.8556226 1.8556273 1.8556626 1.8556838 1.8671039 :EIG00746: 1.8671369 1.8671613 1.8895437 1.8895621 1.8895799 - + :EIG00751: 1.8952011 1.8952633 1.8952827 1.8952837 1.8953011 :EIG00756: 1.8953632 1.9120982 1.9121437 1.9121974 1.9219579 :EIG00761: 1.9219803 1.9220089 1.9230362 1.9230666 1.9230966 @@ -17812,7 +17812,7 @@ :EIG00786: 1.9651761 1.9651879 1.9652233 1.9652270 1.9652629 :EIG00791: 1.9652736 1.9717973 1.9903507 1.9903676 1.9903864 :EIG00796: 1.9959432 1.9959762 1.9960058 1.9975144 1.9975183 - + :EIG00801: 1.9975225 2.0319257 2.0319294 2.0319407 2.0511352 :EIG00806: 2.0660443 2.0660470 2.0660508 2.0732857 2.0733214 :EIG00811: 2.0733565 2.0733738 2.0734152 2.0734581 2.0735304 @@ -17823,7 +17823,7 @@ :EIG00836: 2.1124854 2.1124875 2.1125030 2.1144362 2.1203370 :EIG00841: 2.1203403 2.1204297 2.1204300 2.1205154 2.1205185 :EIG00846: 2.1219457 2.1219791 2.1220097 2.1343670 2.1343854 - + :EIG00851: 2.1599644 2.1600084 2.1600178 2.1600237 2.1600310 :EIG00856: 2.1600737 2.1623271 2.1623830 2.1624438 2.1726700 :EIG00861: 2.1726828 2.1727138 2.1727831 2.1727940 2.1817422 @@ -17834,7 +17834,7 @@ :EIG00886: 2.2407731 2.2408342 2.2408890 2.2408921 2.2409502 :EIG00891: 2.2410066 2.2482161 2.2482640 2.2483092 2.2601956 :EIG00896: 2.2602299 2.2602552 2.2679076 2.2679525 2.2679942 - + :EIG00901: 2.2730394 2.2730448 2.2731938 2.2732469 2.2732958 :EIG00906: 2.2825840 2.2826048 2.2826267 2.2910114 2.2966067 :EIG00911: 2.2966301 2.2966461 2.2966469 2.2966637 2.2966886 @@ -17845,7 +17845,7 @@ :EIG00936: 2.3757168 2.3775785 2.3787399 2.3787654 2.3787918 :EIG00941: 2.3847844 2.3848006 2.3848029 2.3871028 2.3871080 :EIG00946: 2.3871132 2.3971705 2.3972456 2.3973204 2.4001619 - + :EIG00951: 2.4001756 2.4001798 2.4052184 2.4052630 2.4052969 :EIG00956: 2.4052999 2.4053316 2.4053768 2.4149864 2.4150183 :EIG00961: 2.4150482 2.4219145 2.4219300 2.4237474 2.4237853 @@ -17856,7 +17856,7 @@ :EIG00986: 2.4695558 2.4695881 2.4829090 2.4829510 2.4829847 :EIG00991: 2.4854540 2.4855063 2.4855294 2.4855343 2.4855483 :EIG00996: 2.4856011 2.4888350 2.4888396 2.4888697 2.4888736 - + :EIG01001: 2.4889044 2.4889137 2.4907309 2.4958865 2.4958894 :EIG01006: 2.4959007 2.4993782 2.4994040 2.4994150 ******************************************************** @@ -17892,7 +17892,7 @@ -:POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -17901,11 +17901,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164118 -:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -17915,7 +17915,7 @@ -:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -17924,11 +17924,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164088 -:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -17938,7 +17938,7 @@ -:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -17947,11 +17947,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164088 -:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -17961,7 +17961,7 @@ -:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -17970,11 +17970,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164088 -:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -17984,7 +17984,7 @@ -:POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -17993,11 +17993,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164088 -:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -18007,7 +18007,7 @@ -:POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18016,11 +18016,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164088 -:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -18030,7 +18030,7 @@ -:POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18039,11 +18039,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164088 -:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -18053,7 +18053,7 @@ -:POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18062,11 +18062,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164088 -:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -18076,7 +18076,7 @@ -:POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18085,11 +18085,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164088 -:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -18099,7 +18099,7 @@ -:POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18108,11 +18108,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164088 -:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -18122,7 +18122,7 @@ -:POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18131,11 +18131,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164088 -:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -18145,7 +18145,7 @@ -:POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18154,11 +18154,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164088 -:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -18168,7 +18168,7 @@ -:POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18177,11 +18177,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 8.164088 -:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -18191,7 +18191,7 @@ -:POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18200,11 +18200,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 8.164088 -:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -18214,7 +18214,7 @@ -:POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18223,11 +18223,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 8.164088 -:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -18237,7 +18237,7 @@ -:POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18246,11 +18246,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 8.164088 -:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -18260,7 +18260,7 @@ -:POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18269,11 +18269,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 8.164112 -:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -18283,7 +18283,7 @@ -:POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18292,11 +18292,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 8.164065 -:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -18306,7 +18306,7 @@ -:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18315,11 +18315,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 8.164087 -:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -18329,7 +18329,7 @@ -:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18338,11 +18338,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 8.164090 -:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -18352,7 +18352,7 @@ -:POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18361,11 +18361,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 8.164112 -:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -18375,7 +18375,7 @@ -:POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18384,11 +18384,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 8.164065 -:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -18398,7 +18398,7 @@ -:POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18407,11 +18407,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 8.164087 -:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -18421,7 +18421,7 @@ -:POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18430,11 +18430,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 8.164090 -:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -18444,7 +18444,7 @@ -:POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18453,11 +18453,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA025: TOTAL VALENCE CHARGE INSIDE SPHERE 25 = 8.164112 -:PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL025: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL025: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH025: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -18467,7 +18467,7 @@ -:POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18476,11 +18476,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA026: TOTAL VALENCE CHARGE INSIDE SPHERE 26 = 8.164065 -:PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL026: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL026: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH026: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -18490,7 +18490,7 @@ -:POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18499,11 +18499,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA027: TOTAL VALENCE CHARGE INSIDE SPHERE 27 = 8.164112 -:PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL027: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL027: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH027: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -18513,7 +18513,7 @@ -:POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18522,11 +18522,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA028: TOTAL VALENCE CHARGE INSIDE SPHERE 28 = 8.164065 -:PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL028: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL028: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH028: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -18536,7 +18536,7 @@ -:POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18545,11 +18545,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA029: TOTAL VALENCE CHARGE INSIDE SPHERE 29 = 8.164087 -:PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL029: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL029: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH029: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -18559,7 +18559,7 @@ -:POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18568,11 +18568,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA030: TOTAL VALENCE CHARGE INSIDE SPHERE 30 = 8.164090 -:PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL030: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL030: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH030: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -18582,7 +18582,7 @@ -:POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18591,11 +18591,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA031: TOTAL VALENCE CHARGE INSIDE SPHERE 31 = 8.164087 -:PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL031: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL031: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH031: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -18605,7 +18605,7 @@ -:POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18614,11 +18614,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA032: TOTAL VALENCE CHARGE INSIDE SPHERE 32 = 8.164090 -:PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL032: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL032: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH032: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -18628,7 +18628,7 @@ -:POS033: ATOM -33 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS033: ATOM -33 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18637,11 +18637,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA033: TOTAL VALENCE CHARGE INSIDE SPHERE 33 = 6.400319 -:PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL033: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL033: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH033: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -18651,7 +18651,7 @@ -:POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18660,11 +18660,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA034: TOTAL VALENCE CHARGE INSIDE SPHERE 34 = 6.400321 -:PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL034: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL034: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH034: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -18674,7 +18674,7 @@ -:POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18683,11 +18683,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA035: TOTAL VALENCE CHARGE INSIDE SPHERE 35 = 6.400319 -:PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL035: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL035: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH035: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -18697,7 +18697,7 @@ -:POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18706,11 +18706,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA036: TOTAL VALENCE CHARGE INSIDE SPHERE 36 = 6.400321 -:PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL036: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL036: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH036: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -18720,7 +18720,7 @@ -:POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18729,11 +18729,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA037: TOTAL VALENCE CHARGE INSIDE SPHERE 37 = 6.400319 -:PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL037: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL037: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH037: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -18743,7 +18743,7 @@ -:POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18752,11 +18752,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA038: TOTAL VALENCE CHARGE INSIDE SPHERE 38 = 6.400321 -:PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL038: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL038: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH038: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -18766,7 +18766,7 @@ -:POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18775,11 +18775,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA039: TOTAL VALENCE CHARGE INSIDE SPHERE 39 = 6.400319 -:PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL039: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL039: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH039: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -18789,7 +18789,7 @@ -:POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18798,11 +18798,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA040: TOTAL VALENCE CHARGE INSIDE SPHERE 40 = 6.400321 -:PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL040: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL040: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH040: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -18812,7 +18812,7 @@ -:POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18821,11 +18821,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA041: TOTAL VALENCE CHARGE INSIDE SPHERE 41 = 6.400754 -:PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL041: 1.8311 4.5646 0.0042 0.0007 1.5216 1.5215 1.5215 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL041: 1.8245 -1.0471 0.0015 -1.6220 0.0006 -1.6980 0.0002 -1.7336 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH041: 0.0066 -0.2235 4.5631 -0.1950 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -18835,7 +18835,7 @@ -:POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18844,11 +18844,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA042: TOTAL VALENCE CHARGE INSIDE SPHERE 42 = 6.399897 -:PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL042: 1.8311 4.5638 0.0042 0.0007 1.5212 1.5213 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL042: 1.8245 -1.0457 0.0015 -1.6202 0.0006 -1.6966 0.0002 -1.7324 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH042: 0.0066 -0.2233 4.5623 -0.1936 0.0036 -0.2003 0.0004 -0.1868 QXX QXY QYY QZZ UP TO R @@ -18858,7 +18858,7 @@ -:POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18867,11 +18867,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA043: TOTAL VALENCE CHARGE INSIDE SPHERE 43 = 6.400321 -:PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL043: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL043: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH043: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -18881,7 +18881,7 @@ -:POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18890,11 +18890,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA044: TOTAL VALENCE CHARGE INSIDE SPHERE 44 = 6.400319 -:PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL044: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL044: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH044: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -18904,7 +18904,7 @@ -:POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18913,11 +18913,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA045: TOTAL VALENCE CHARGE INSIDE SPHERE 45 = 6.400321 -:PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL045: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL045: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH045: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -18927,7 +18927,7 @@ -:POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18936,11 +18936,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA046: TOTAL VALENCE CHARGE INSIDE SPHERE 46 = 6.400319 -:PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL046: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL046: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH046: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -18950,7 +18950,7 @@ -:POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18959,11 +18959,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA047: TOTAL VALENCE CHARGE INSIDE SPHERE 47 = 6.400319 -:PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL047: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL047: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH047: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -18973,7 +18973,7 @@ -:POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18982,11 +18982,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA048: TOTAL VALENCE CHARGE INSIDE SPHERE 48 = 6.400321 -:PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL048: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL048: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH048: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -18996,7 +18996,7 @@ -:POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -19005,11 +19005,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA049: TOTAL VALENCE CHARGE INSIDE SPHERE 49 = 6.400319 -:PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL049: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL049: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH049: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -19019,7 +19019,7 @@ -:POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -19028,11 +19028,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA050: TOTAL VALENCE CHARGE INSIDE SPHERE 50 = 6.400320 -:PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL050: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL050: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH050: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -19042,7 +19042,7 @@ -:POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -19051,11 +19051,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA051: TOTAL VALENCE CHARGE INSIDE SPHERE 51 = 6.400319 -:PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL051: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL051: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH051: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -19065,7 +19065,7 @@ -:POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -19074,11 +19074,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA052: TOTAL VALENCE CHARGE INSIDE SPHERE 52 = 6.400320 -:PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL052: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL052: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH052: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -19088,7 +19088,7 @@ -:POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -19097,11 +19097,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA053: TOTAL VALENCE CHARGE INSIDE SPHERE 53 = 6.400320 -:PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL053: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL053: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH053: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -19111,7 +19111,7 @@ -:POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -19120,11 +19120,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA054: TOTAL VALENCE CHARGE INSIDE SPHERE 54 = 6.400320 -:PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL054: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL054: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH054: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -19134,7 +19134,7 @@ -:POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -19143,11 +19143,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA055: TOTAL VALENCE CHARGE INSIDE SPHERE 55 = 6.400320 -:PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL055: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL055: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH055: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -19157,7 +19157,7 @@ -:POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -19166,11 +19166,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA056: TOTAL VALENCE CHARGE INSIDE SPHERE 56 = 6.400320 -:PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL056: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL056: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH056: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -19180,7 +19180,7 @@ -:POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -19189,11 +19189,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA057: TOTAL VALENCE CHARGE INSIDE SPHERE 57 = 6.400319 -:PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL057: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL057: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH057: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -19203,7 +19203,7 @@ -:POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -19212,11 +19212,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA058: TOTAL VALENCE CHARGE INSIDE SPHERE 58 = 6.400320 -:PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL058: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL058: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH058: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -19226,7 +19226,7 @@ -:POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -19235,11 +19235,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA059: TOTAL VALENCE CHARGE INSIDE SPHERE 59 = 6.400320 -:PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL059: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL059: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH059: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -19249,7 +19249,7 @@ -:POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -19258,11 +19258,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA060: TOTAL VALENCE CHARGE INSIDE SPHERE 60 = 6.400320 -:PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL060: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL060: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH060: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -19272,7 +19272,7 @@ -:POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -19281,11 +19281,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA061: TOTAL VALENCE CHARGE INSIDE SPHERE 61 = 6.400319 -:PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL061: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL061: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH061: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -19295,7 +19295,7 @@ -:POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -19304,11 +19304,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA062: TOTAL VALENCE CHARGE INSIDE SPHERE 62 = 6.400320 -:PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL062: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL062: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH062: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -19318,7 +19318,7 @@ -:POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -19327,11 +19327,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA063: TOTAL VALENCE CHARGE INSIDE SPHERE 63 = 6.400320 -:PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL063: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL063: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH063: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -19341,7 +19341,7 @@ -:POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -19350,11 +19350,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA064: TOTAL VALENCE CHARGE INSIDE SPHERE 64 = 6.400320 -:PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL064: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL064: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH064: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -19913,7 +19913,7 @@ :RTO063: 63 25.473585 0.000000 3536.577569 3562.051154 :RTO064: 64 25.473585 0.000000 3536.577568 3562.051153 Note: symmetry trapping - + CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9388290 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 @@ -19982,7 +19982,7 @@ :NTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 - + CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9389538 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 @@ -20051,7 +20051,7 @@ :OTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 - + CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 @@ -20120,7 +20120,7 @@ :DIS : CHARGE DISTANCE ( 0.0000000 for atom 41 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.201D-08 0.308D-08 0.375D-08 - + ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * @@ -20130,9 +20130,9 @@ * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** - -:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 9.608E-08 % -:CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 1.559E-08 % + +:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 9.608E-08 % +:CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 1.559E-08 % :INFO : Dynamic rescale 2.228E+01 1.000E-01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Singular value 3.883E+00 Weight 1.000E+00 Projections 4.690E-08 2.548E-08 @@ -20143,7 +20143,7 @@ :DIRP : |BROYD|= 5.716E-08 |PRATT|= 6.400E-09 ANGLE= 11.1 DEGREES :DIRB : |BROYD|= 8.085E-08 |PRATT|= 9.060E-09 ANGLE= 11.1 DEGREES :MIX : MSR1 REGULARIZATION: 3.50E-04 GREED: 0.084 - + CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9389538 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 @@ -20420,9 +20420,9 @@ --------- :NATO : 64 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL - SUBSTANCE: Title + SUBSTANCE: Title - LATTICE = P + LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 @@ -22036,7 +22036,7 @@ :VZERY:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 :VZERX:v0,v0c,v0x -1.12280 -0.47242 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 @@ -22048,7 +22048,7 @@ :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 @@ -22060,7 +22060,7 @@ :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 @@ -22072,7 +22072,7 @@ :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 @@ -22084,7 +22084,7 @@ :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 @@ -22096,7 +22096,7 @@ :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 @@ -22108,7 +22108,7 @@ :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 @@ -22120,7 +22120,7 @@ :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 @@ -22132,7 +22132,7 @@ :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 @@ -22144,7 +22144,7 @@ :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 @@ -22156,7 +22156,7 @@ :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 @@ -22168,7 +22168,7 @@ :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 @@ -22180,7 +22180,7 @@ :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -0.3432 @@ -22192,7 +22192,7 @@ :E1_0013: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -0.3432 @@ -22204,7 +22204,7 @@ :E1_0014: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -0.3432 @@ -22216,7 +22216,7 @@ :E1_0015: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -0.3432 @@ -22228,7 +22228,7 @@ :E1_0016: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -0.3432 @@ -22240,7 +22240,7 @@ :E1_0017: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -0.3432 @@ -22252,7 +22252,7 @@ :E1_0018: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -0.3432 @@ -22264,7 +22264,7 @@ :E1_0019: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -0.3432 @@ -22276,7 +22276,7 @@ :E1_0020: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -0.3432 @@ -22288,7 +22288,7 @@ :E1_0021: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -0.3432 @@ -22300,7 +22300,7 @@ :E1_0022: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -0.3432 @@ -22312,7 +22312,7 @@ :E1_0023: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -0.3432 @@ -22324,7 +22324,7 @@ :E1_0024: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0025: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0025: E( 0)= -0.3432 @@ -22336,7 +22336,7 @@ :E1_0025: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0026: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0026: E( 0)= -0.3432 @@ -22348,7 +22348,7 @@ :E1_0026: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0027: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0027: E( 0)= -0.3432 @@ -22360,7 +22360,7 @@ :E1_0027: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0028: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0028: E( 0)= -0.3432 @@ -22372,7 +22372,7 @@ :E1_0028: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0029: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0029: E( 0)= -0.3432 @@ -22384,7 +22384,7 @@ :E1_0029: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0030: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0030: E( 0)= -0.3432 @@ -22396,7 +22396,7 @@ :E1_0030: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0031: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0031: E( 0)= -0.3432 @@ -22408,7 +22408,7 @@ :E1_0031: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0032: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0032: E( 0)= -0.3432 @@ -22420,7 +22420,7 @@ :E1_0032: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0033: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0033: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -22430,7 +22430,7 @@ :E1_0033: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0034: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0034: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -22440,7 +22440,7 @@ :E1_0034: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0035: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0035: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -22450,7 +22450,7 @@ :E1_0035: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0036: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0036: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -22460,7 +22460,7 @@ :E1_0036: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0037: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0037: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -22470,7 +22470,7 @@ :E1_0037: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0038: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0038: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -22480,7 +22480,7 @@ :E1_0038: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0039: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0039: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -22490,7 +22490,7 @@ :E1_0039: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0040: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0040: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -22500,7 +22500,7 @@ :E1_0040: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0041: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0041: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -22510,7 +22510,7 @@ :E1_0041: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0042: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0042: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -22520,7 +22520,7 @@ :E1_0042: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0043: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0043: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -22530,7 +22530,7 @@ :E1_0043: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0044: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0044: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -22540,7 +22540,7 @@ :E1_0044: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0045: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0045: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -22550,7 +22550,7 @@ :E1_0045: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0046: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0046: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -22560,7 +22560,7 @@ :E1_0046: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0047: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0047: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -22570,7 +22570,7 @@ :E1_0047: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0048: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0048: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -22580,7 +22580,7 @@ :E1_0048: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0049: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0049: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -22590,7 +22590,7 @@ :E1_0049: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0050: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0050: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -22600,7 +22600,7 @@ :E1_0050: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0051: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0051: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -22610,7 +22610,7 @@ :E1_0051: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0052: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0052: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -22620,7 +22620,7 @@ :E1_0052: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0053: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0053: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -22630,7 +22630,7 @@ :E1_0053: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0054: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0054: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -22640,7 +22640,7 @@ :E1_0054: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0055: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0055: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -22650,7 +22650,7 @@ :E1_0055: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0056: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0056: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -22660,7 +22660,7 @@ :E1_0056: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0057: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0057: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -22670,7 +22670,7 @@ :E1_0057: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0058: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0058: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -22680,7 +22680,7 @@ :E1_0058: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0059: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0059: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -22690,7 +22690,7 @@ :E1_0059: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0060: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0060: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -22700,7 +22700,7 @@ :E1_0060: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0061: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0061: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -22710,7 +22710,7 @@ :E1_0061: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0062: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0062: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -22720,7 +22720,7 @@ :E1_0062: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0063: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0063: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -22730,7 +22730,7 @@ :E1_0063: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0064: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0064: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -22741,7 +22741,7 @@ APW+lo K= 0.25000 0.25000 0.25000 1 -:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR: +:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7372878 -3.7372765 -3.7372758 -3.7372676 -3.7371836 :EIG00006: -3.7371683 -3.7371674 -3.7371575 -3.7371555 -3.7371437 @@ -22753,7 +22753,7 @@ :EIG00036: -1.6742400 -1.6740459 -1.6740348 -1.6740174 -1.6740097 :EIG00041: -1.6740092 -1.6740040 -1.6739962 -1.6739890 -1.6739704 :EIG00046: -1.6739016 -1.6738702 -1.6738636 -1.6738329 -1.6738245 - + :EIG00051: -1.6737995 -1.6737935 -1.6737926 -1.6737724 -1.6737611 :EIG00056: -1.6737544 -1.6737443 -1.6737362 -1.6737338 -1.6737189 :EIG00061: -1.6733996 -1.6733975 -1.6733911 -1.6733851 -1.6733834 @@ -22764,7 +22764,7 @@ :EIG00086: -1.6730670 -1.6730601 -1.6730518 -1.6730421 -1.6730201 :EIG00091: -1.6729954 -1.6729891 -1.6729828 -1.6729586 -1.6729491 :EIG00096: -1.6729345 -1.6729283 -1.6729195 -1.6729106 -1.6729060 - + :EIG00101: -1.6728827 -1.6728667 -1.6728664 -1.6728544 -1.6728431 :EIG00106: -1.6728409 -1.6728332 -1.6728315 -1.6728253 -1.6728188 :EIG00111: -1.6728020 -1.6727811 -1.6727784 -1.6727737 -1.6727601 @@ -22775,7 +22775,7 @@ :EIG00136: -1.0475744 -1.0472785 -1.0472206 -1.0471650 -1.0445840 :EIG00141: -1.0444544 -1.0444541 -1.0444540 -1.0444535 -1.0443553 :EIG00146: -1.0436224 -1.0436196 -1.0436068 -1.0417059 -1.0416359 - + :EIG00151: -1.0415922 -1.0412361 -1.0412315 -1.0412132 -1.0405365 :EIG00156: -1.0404482 -1.0404478 -1.0404474 -1.0404472 -1.0403010 :EIG00161: -0.2677522 -0.2677517 -0.2677508 -0.2600603 -0.2512579 @@ -22786,7 +22786,7 @@ :EIG00186: -0.2334501 -0.2334449 -0.2334400 -0.2107905 -0.2107894 :EIG00191: -0.2107651 -0.2107648 -0.2107418 -0.2107410 -0.2067299 :EIG00196: -0.2067094 -0.2066880 -0.2053057 -0.2052875 -0.2052691 - + :EIG00201: -0.1914443 -0.1914421 -0.1914414 -0.1884264 -0.1884107 :EIG00206: -0.1883817 -0.1883813 -0.1883531 -0.1883381 -0.1813555 :EIG00211: -0.1813407 -0.1813059 -0.1813049 -0.1812702 -0.1812581 @@ -22797,7 +22797,7 @@ :EIG00236: -0.1654253 -0.1654120 -0.1654116 -0.1653987 -0.1653257 :EIG00241: -0.1623706 -0.1623689 -0.1623686 -0.1561371 -0.1561349 :EIG00246: -0.1545504 -0.1545196 -0.1544907 -0.1538614 -0.1538001 - + :EIG00251: -0.1537356 -0.1516928 -0.1516609 -0.1516325 -0.1432260 :EIG00256: -0.1432253 0.2633272 0.3358525 0.3358882 0.3359215 :EIG00261: 0.3814145 0.3818962 0.3819301 0.3819668 0.4178963 @@ -22808,7 +22808,7 @@ :EIG00286: 0.4836137 0.4836356 0.4836583 0.4836644 0.4836873 :EIG00291: 0.4837133 0.5115078 0.5115511 0.5115862 0.5288950 :EIG00296: 0.5289141 0.5289475 0.5289522 0.5289875 0.5290070 - + :EIG00301: 0.5470184 0.5470367 0.5470558 0.5567140 0.5567371 :EIG00306: 0.5567642 0.5567692 0.5567957 0.5568197 0.5727397 :EIG00311: 0.5727550 0.5727720 0.5753332 0.5753671 0.5754042 @@ -22819,7 +22819,7 @@ :EIG00336: 0.6123212 0.6123375 0.6330739 0.6330879 0.6330905 :EIG00341: 0.6333773 0.6508243 0.6508341 0.6508384 0.6511946 :EIG00346: 0.6512209 0.6512437 0.6694096 0.6694163 0.6793058 - + :EIG00351: 0.6793327 0.6793634 0.6828986 0.6829019 0.6829040 :EIG00356: 0.6864183 0.6864402 0.7026335 0.7026715 0.7027107 :EIG00361: 0.7173838 0.7174275 0.7174765 0.7269374 0.7269630 @@ -22830,7 +22830,7 @@ :EIG00386: 0.7942015 0.7942335 0.8080888 0.8081058 0.8325783 :EIG00391: 0.8325893 0.8326035 0.8460867 0.8460906 0.8460943 :EIG00396: 0.8607486 0.8607814 0.8608024 0.8608121 0.8608307 - + :EIG00401: 0.8608677 0.8626334 0.8626531 0.8626764 0.8924727 :EIG00406: 0.8924888 0.8925080 0.8928991 0.8929137 0.8929268 :EIG00411: 0.9049397 0.9049472 0.9049593 0.9049648 0.9049761 @@ -22841,7 +22841,7 @@ :EIG00436: 1.0199490 1.0199585 1.0199881 1.0320300 1.0320456 :EIG00441: 1.0320555 1.0320757 1.0320814 1.0320977 1.0352851 :EIG00446: 1.0352920 1.0352968 1.0364512 1.0364575 1.0364637 - + :EIG00451: 1.0373462 1.0373498 1.0373548 1.0555259 1.0555987 :EIG00456: 1.0556712 1.0612678 1.0612728 1.0612935 1.0612957 :EIG00461: 1.0613153 1.0613209 1.0701193 1.0701222 1.0701388 @@ -22852,7 +22852,7 @@ :EIG00486: 1.1318820 1.1318834 1.1493997 1.1494566 1.1494969 :EIG00491: 1.1494983 1.1495378 1.1495949 1.1647833 1.1648013 :EIG00496: 1.1768953 1.1769153 1.1769309 1.1816437 1.1816516 - + :EIG00501: 1.1816844 1.1816876 1.1817193 1.1817252 1.2000369 :EIG00506: 1.2000449 1.2000526 1.2051275 1.2051558 1.2051822 :EIG00511: 1.2150287 1.2160986 1.2161288 1.2161540 1.2182253 @@ -22863,7 +22863,7 @@ :EIG00536: 1.2671363 1.2671444 1.2671614 1.2671636 1.2671840 :EIG00541: 1.2671924 1.2694270 1.2694526 1.2737283 1.2737546 :EIG00546: 1.2737787 1.2764553 1.2765005 1.2765512 1.2867706 - + :EIG00551: 1.2867766 1.2867882 1.3000319 1.3000551 1.3000792 :EIG00556: 1.3375793 1.3376477 1.3376796 1.3376829 1.3377120 :EIG00561: 1.3377822 1.3435104 1.3435167 1.3435663 1.3435720 @@ -22874,7 +22874,7 @@ :EIG00586: 1.4096609 1.4097040 1.4097477 1.4157198 1.4157432 :EIG00591: 1.4157675 1.4225303 1.4225424 1.4225553 1.4388571 :EIG00596: 1.4388858 1.4389121 1.4544866 1.4545020 1.4545144 - + :EIG00601: 1.4580186 1.4580318 1.4580480 1.4636796 1.4636842 :EIG00606: 1.4637134 1.4637159 1.4637468 1.4637545 1.4656301 :EIG00611: 1.4656437 1.4656541 1.4727250 1.4727382 1.4757180 @@ -22885,7 +22885,7 @@ :EIG00636: 1.5597384 1.5597463 1.5597744 1.5598011 1.5662415 :EIG00641: 1.5662579 1.5662741 1.5985870 1.6062136 1.6062392 :EIG00646: 1.6062650 1.6198267 1.6198402 1.6198656 1.6198715 - + :EIG00651: 1.6199103 1.6199249 1.6319166 1.6319538 1.6319975 :EIG00656: 1.6343651 1.6344130 1.6344522 1.6442699 1.6443448 :EIG00661: 1.6443737 1.6443761 1.6444025 1.6444730 1.6484122 @@ -22896,7 +22896,7 @@ :EIG00686: 1.7093784 1.7094185 1.7094360 1.7109265 1.7109414 :EIG00691: 1.7109514 1.7141912 1.7142199 1.7142559 1.7206269 :EIG00696: 1.7206584 1.7206964 1.7399158 1.7399167 1.7399235 - + :EIG00701: 1.7659730 1.7660085 1.7660379 1.7742131 1.7742931 :EIG00706: 1.7743693 1.8064653 1.8064748 1.8064981 1.8065079 :EIG00711: 1.8065297 1.8065370 1.8100991 1.8101280 1.8101599 @@ -22907,7 +22907,7 @@ :EIG00736: 1.8422677 1.8422824 1.8422928 1.8555666 1.8555826 :EIG00741: 1.8556226 1.8556273 1.8556626 1.8556838 1.8671039 :EIG00746: 1.8671369 1.8671613 1.8895437 1.8895621 1.8895799 - + :EIG00751: 1.8952011 1.8952633 1.8952827 1.8952837 1.8953011 :EIG00756: 1.8953632 1.9120982 1.9121437 1.9121974 1.9219579 :EIG00761: 1.9219803 1.9220089 1.9230362 1.9230666 1.9230966 @@ -22918,7 +22918,7 @@ :EIG00786: 1.9651761 1.9651879 1.9652233 1.9652270 1.9652629 :EIG00791: 1.9652736 1.9717973 1.9903507 1.9903676 1.9903864 :EIG00796: 1.9959432 1.9959762 1.9960058 1.9975144 1.9975183 - + :EIG00801: 1.9975225 2.0319257 2.0319294 2.0319407 2.0511352 :EIG00806: 2.0660443 2.0660470 2.0660508 2.0732857 2.0733214 :EIG00811: 2.0733565 2.0733738 2.0734152 2.0734581 2.0735304 @@ -22929,7 +22929,7 @@ :EIG00836: 2.1124854 2.1124875 2.1125030 2.1144362 2.1203370 :EIG00841: 2.1203403 2.1204297 2.1204300 2.1205154 2.1205185 :EIG00846: 2.1219457 2.1219791 2.1220097 2.1343670 2.1343854 - + :EIG00851: 2.1599644 2.1600084 2.1600178 2.1600237 2.1600310 :EIG00856: 2.1600737 2.1623271 2.1623830 2.1624438 2.1726700 :EIG00861: 2.1726828 2.1727138 2.1727831 2.1727940 2.1817422 @@ -22940,7 +22940,7 @@ :EIG00886: 2.2407731 2.2408342 2.2408890 2.2408921 2.2409502 :EIG00891: 2.2410066 2.2482161 2.2482640 2.2483092 2.2601956 :EIG00896: 2.2602299 2.2602552 2.2679076 2.2679525 2.2679942 - + :EIG00901: 2.2730394 2.2730448 2.2731938 2.2732469 2.2732958 :EIG00906: 2.2825840 2.2826048 2.2826267 2.2910114 2.2966067 :EIG00911: 2.2966301 2.2966461 2.2966469 2.2966637 2.2966886 @@ -22951,7 +22951,7 @@ :EIG00936: 2.3757168 2.3775785 2.3787399 2.3787654 2.3787918 :EIG00941: 2.3847844 2.3848006 2.3848029 2.3871028 2.3871080 :EIG00946: 2.3871132 2.3971705 2.3972456 2.3973204 2.4001619 - + :EIG00951: 2.4001756 2.4001798 2.4052184 2.4052630 2.4052969 :EIG00956: 2.4052999 2.4053316 2.4053768 2.4149864 2.4150183 :EIG00961: 2.4150482 2.4219145 2.4219300 2.4237474 2.4237853 @@ -22962,7 +22962,7 @@ :EIG00986: 2.4695558 2.4695881 2.4829090 2.4829510 2.4829847 :EIG00991: 2.4854540 2.4855063 2.4855294 2.4855343 2.4855483 :EIG00996: 2.4856011 2.4888350 2.4888396 2.4888697 2.4888736 - + :EIG01001: 2.4889044 2.4889137 2.4907309 2.4958865 2.4958894 :EIG01006: 2.4959007 2.4993782 2.4994040 2.4994150 ******************************************************** @@ -22998,7 +22998,7 @@ -:POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23007,11 +23007,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164118 -:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -23021,7 +23021,7 @@ -:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23030,11 +23030,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164088 -:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -23044,7 +23044,7 @@ -:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23053,11 +23053,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164088 -:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -23067,7 +23067,7 @@ -:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23076,11 +23076,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164088 -:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -23090,7 +23090,7 @@ -:POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23099,11 +23099,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164088 -:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -23113,7 +23113,7 @@ -:POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23122,11 +23122,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164088 -:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -23136,7 +23136,7 @@ -:POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23145,11 +23145,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164088 -:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -23159,7 +23159,7 @@ -:POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23168,11 +23168,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164088 -:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -23182,7 +23182,7 @@ -:POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23191,11 +23191,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164088 -:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -23205,7 +23205,7 @@ -:POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23214,11 +23214,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164088 -:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -23228,7 +23228,7 @@ -:POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23237,11 +23237,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164088 -:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -23251,7 +23251,7 @@ -:POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23260,11 +23260,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164088 -:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -23274,7 +23274,7 @@ -:POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23283,11 +23283,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 8.164088 -:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -23297,7 +23297,7 @@ -:POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23306,11 +23306,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 8.164088 -:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -23320,7 +23320,7 @@ -:POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23329,11 +23329,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 8.164088 -:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -23343,7 +23343,7 @@ -:POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23352,11 +23352,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 8.164088 -:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -23366,7 +23366,7 @@ -:POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23375,11 +23375,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 8.164112 -:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -23389,7 +23389,7 @@ -:POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23398,11 +23398,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 8.164065 -:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -23412,7 +23412,7 @@ -:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23421,11 +23421,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 8.164087 -:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -23435,7 +23435,7 @@ -:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23444,11 +23444,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 8.164090 -:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -23458,7 +23458,7 @@ -:POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23467,11 +23467,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 8.164112 -:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -23481,7 +23481,7 @@ -:POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23490,11 +23490,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 8.164065 -:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -23504,7 +23504,7 @@ -:POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23513,11 +23513,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 8.164087 -:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -23527,7 +23527,7 @@ -:POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23536,11 +23536,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 8.164090 -:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -23550,7 +23550,7 @@ -:POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23559,11 +23559,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA025: TOTAL VALENCE CHARGE INSIDE SPHERE 25 = 8.164112 -:PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL025: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL025: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH025: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -23573,7 +23573,7 @@ -:POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23582,11 +23582,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA026: TOTAL VALENCE CHARGE INSIDE SPHERE 26 = 8.164065 -:PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL026: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL026: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH026: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -23596,7 +23596,7 @@ -:POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23605,11 +23605,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA027: TOTAL VALENCE CHARGE INSIDE SPHERE 27 = 8.164112 -:PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL027: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL027: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH027: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -23619,7 +23619,7 @@ -:POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23628,11 +23628,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA028: TOTAL VALENCE CHARGE INSIDE SPHERE 28 = 8.164065 -:PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL028: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL028: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH028: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -23642,7 +23642,7 @@ -:POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23651,11 +23651,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA029: TOTAL VALENCE CHARGE INSIDE SPHERE 29 = 8.164087 -:PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL029: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL029: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH029: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -23665,7 +23665,7 @@ -:POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23674,11 +23674,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA030: TOTAL VALENCE CHARGE INSIDE SPHERE 30 = 8.164090 -:PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL030: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL030: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH030: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -23688,7 +23688,7 @@ -:POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23697,11 +23697,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA031: TOTAL VALENCE CHARGE INSIDE SPHERE 31 = 8.164087 -:PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL031: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL031: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH031: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -23711,7 +23711,7 @@ -:POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23720,11 +23720,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA032: TOTAL VALENCE CHARGE INSIDE SPHERE 32 = 8.164090 -:PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL032: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL032: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH032: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -23734,7 +23734,7 @@ -:POS033: ATOM -33 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS033: ATOM -33 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23743,11 +23743,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA033: TOTAL VALENCE CHARGE INSIDE SPHERE 33 = 6.400319 -:PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL033: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL033: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH033: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -23757,7 +23757,7 @@ -:POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23766,11 +23766,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA034: TOTAL VALENCE CHARGE INSIDE SPHERE 34 = 6.400321 -:PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL034: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL034: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH034: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -23780,7 +23780,7 @@ -:POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23789,11 +23789,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA035: TOTAL VALENCE CHARGE INSIDE SPHERE 35 = 6.400319 -:PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL035: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL035: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH035: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -23803,7 +23803,7 @@ -:POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23812,11 +23812,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA036: TOTAL VALENCE CHARGE INSIDE SPHERE 36 = 6.400321 -:PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL036: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL036: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH036: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -23826,7 +23826,7 @@ -:POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23835,11 +23835,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA037: TOTAL VALENCE CHARGE INSIDE SPHERE 37 = 6.400319 -:PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL037: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL037: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH037: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -23849,7 +23849,7 @@ -:POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23858,11 +23858,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA038: TOTAL VALENCE CHARGE INSIDE SPHERE 38 = 6.400321 -:PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL038: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL038: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH038: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -23872,7 +23872,7 @@ -:POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23881,11 +23881,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA039: TOTAL VALENCE CHARGE INSIDE SPHERE 39 = 6.400319 -:PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL039: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL039: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH039: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -23895,7 +23895,7 @@ -:POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23904,11 +23904,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA040: TOTAL VALENCE CHARGE INSIDE SPHERE 40 = 6.400321 -:PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL040: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL040: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH040: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -23918,7 +23918,7 @@ -:POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23927,11 +23927,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA041: TOTAL VALENCE CHARGE INSIDE SPHERE 41 = 6.400754 -:PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL041: 1.8311 4.5646 0.0042 0.0007 1.5216 1.5215 1.5215 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL041: 1.8245 -1.0471 0.0015 -1.6220 0.0006 -1.6980 0.0002 -1.7336 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH041: 0.0066 -0.2235 4.5631 -0.1950 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -23941,7 +23941,7 @@ -:POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23950,11 +23950,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA042: TOTAL VALENCE CHARGE INSIDE SPHERE 42 = 6.399897 -:PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL042: 1.8311 4.5638 0.0042 0.0007 1.5212 1.5213 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL042: 1.8245 -1.0457 0.0015 -1.6202 0.0006 -1.6966 0.0002 -1.7324 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH042: 0.0066 -0.2233 4.5623 -0.1936 0.0036 -0.2003 0.0004 -0.1868 QXX QXY QYY QZZ UP TO R @@ -23964,7 +23964,7 @@ -:POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23973,11 +23973,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA043: TOTAL VALENCE CHARGE INSIDE SPHERE 43 = 6.400321 -:PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL043: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL043: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH043: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -23987,7 +23987,7 @@ -:POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -23996,11 +23996,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA044: TOTAL VALENCE CHARGE INSIDE SPHERE 44 = 6.400319 -:PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL044: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL044: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH044: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -24010,7 +24010,7 @@ -:POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -24019,11 +24019,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA045: TOTAL VALENCE CHARGE INSIDE SPHERE 45 = 6.400321 -:PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL045: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL045: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH045: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -24033,7 +24033,7 @@ -:POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -24042,11 +24042,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA046: TOTAL VALENCE CHARGE INSIDE SPHERE 46 = 6.400319 -:PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL046: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL046: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH046: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -24056,7 +24056,7 @@ -:POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -24065,11 +24065,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA047: TOTAL VALENCE CHARGE INSIDE SPHERE 47 = 6.400319 -:PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL047: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL047: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH047: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -24079,7 +24079,7 @@ -:POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -24088,11 +24088,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA048: TOTAL VALENCE CHARGE INSIDE SPHERE 48 = 6.400321 -:PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL048: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL048: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH048: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -24102,7 +24102,7 @@ -:POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -24111,11 +24111,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA049: TOTAL VALENCE CHARGE INSIDE SPHERE 49 = 6.400319 -:PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL049: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL049: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH049: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -24125,7 +24125,7 @@ -:POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -24134,11 +24134,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA050: TOTAL VALENCE CHARGE INSIDE SPHERE 50 = 6.400320 -:PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL050: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL050: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH050: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -24148,7 +24148,7 @@ -:POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -24157,11 +24157,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA051: TOTAL VALENCE CHARGE INSIDE SPHERE 51 = 6.400319 -:PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL051: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL051: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH051: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -24171,7 +24171,7 @@ -:POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -24180,11 +24180,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA052: TOTAL VALENCE CHARGE INSIDE SPHERE 52 = 6.400320 -:PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL052: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL052: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH052: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -24194,7 +24194,7 @@ -:POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -24203,11 +24203,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA053: TOTAL VALENCE CHARGE INSIDE SPHERE 53 = 6.400320 -:PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL053: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL053: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH053: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -24217,7 +24217,7 @@ -:POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -24226,11 +24226,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA054: TOTAL VALENCE CHARGE INSIDE SPHERE 54 = 6.400320 -:PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL054: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL054: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH054: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -24240,7 +24240,7 @@ -:POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -24249,11 +24249,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA055: TOTAL VALENCE CHARGE INSIDE SPHERE 55 = 6.400320 -:PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL055: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL055: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH055: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -24263,7 +24263,7 @@ -:POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -24272,11 +24272,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA056: TOTAL VALENCE CHARGE INSIDE SPHERE 56 = 6.400320 -:PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL056: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL056: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH056: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -24286,7 +24286,7 @@ -:POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -24295,11 +24295,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA057: TOTAL VALENCE CHARGE INSIDE SPHERE 57 = 6.400319 -:PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL057: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL057: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH057: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -24309,7 +24309,7 @@ -:POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -24318,11 +24318,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA058: TOTAL VALENCE CHARGE INSIDE SPHERE 58 = 6.400320 -:PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL058: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL058: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH058: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -24332,7 +24332,7 @@ -:POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -24341,11 +24341,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA059: TOTAL VALENCE CHARGE INSIDE SPHERE 59 = 6.400320 -:PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL059: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL059: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH059: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -24355,7 +24355,7 @@ -:POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -24364,11 +24364,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA060: TOTAL VALENCE CHARGE INSIDE SPHERE 60 = 6.400320 -:PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL060: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL060: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH060: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -24378,7 +24378,7 @@ -:POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -24387,11 +24387,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA061: TOTAL VALENCE CHARGE INSIDE SPHERE 61 = 6.400319 -:PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL061: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL061: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH061: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -24401,7 +24401,7 @@ -:POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -24410,11 +24410,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA062: TOTAL VALENCE CHARGE INSIDE SPHERE 62 = 6.400320 -:PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL062: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL062: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH062: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -24424,7 +24424,7 @@ -:POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -24433,11 +24433,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA063: TOTAL VALENCE CHARGE INSIDE SPHERE 63 = 6.400320 -:PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL063: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL063: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH063: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -24447,7 +24447,7 @@ -:POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -24456,11 +24456,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA064: TOTAL VALENCE CHARGE INSIDE SPHERE 64 = 6.400320 -:PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL064: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL064: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH064: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -25019,7 +25019,7 @@ :RTO063: 63 25.473585 0.000000 3536.577569 3562.051154 :RTO064: 64 25.473585 0.000000 3536.577569 3562.051154 Note: symmetry trapping - + CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9388290 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 @@ -25088,7 +25088,7 @@ :NTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 - + CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9389538 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 @@ -25157,7 +25157,7 @@ :OTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 - + CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 @@ -25226,7 +25226,7 @@ :DIS : CHARGE DISTANCE ( 0.0000000 for atom 18 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.862D-09 0.918D-09 0.115D-08 - + ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * @@ -25236,9 +25236,9 @@ * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** - -:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 1.714E-08 % -:CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 5.392E-09 % + +:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 1.714E-08 % +:CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 5.392E-09 % :INFO : Dynamic rescale 2.530E+01 1.000E-01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Singular value 4.604E+00 Weight 1.000E+00 Projections -2.158E-09 8.351E-10 @@ -25250,7 +25250,7 @@ :DIRP : |BROYD|= 1.672E-09 |PRATT|= 1.537E-09 ANGLE= 25.0 DEGREES :DIRB : |BROYD|= 3.415E-09 |PRATT|= 3.044E-09 ANGLE= 15.8 DEGREES :MIX : MSR1 REGULARIZATION: 3.50E-04 GREED: 0.100 - + CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9389538 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 @@ -25527,9 +25527,9 @@ --------- :NATO : 64 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL - SUBSTANCE: Title + SUBSTANCE: Title - LATTICE = P + LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 @@ -27143,7 +27143,7 @@ :VZERY:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 :VZERX:v0,v0c,v0x -1.12280 -0.47242 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 @@ -27155,7 +27155,7 @@ :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 @@ -27167,7 +27167,7 @@ :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 @@ -27179,7 +27179,7 @@ :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 @@ -27191,7 +27191,7 @@ :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 @@ -27203,7 +27203,7 @@ :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 @@ -27215,7 +27215,7 @@ :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 @@ -27227,7 +27227,7 @@ :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 @@ -27239,7 +27239,7 @@ :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 @@ -27251,7 +27251,7 @@ :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 @@ -27263,7 +27263,7 @@ :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 @@ -27275,7 +27275,7 @@ :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 @@ -27287,7 +27287,7 @@ :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -0.3432 @@ -27299,7 +27299,7 @@ :E1_0013: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -0.3432 @@ -27311,7 +27311,7 @@ :E1_0014: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -0.3432 @@ -27323,7 +27323,7 @@ :E1_0015: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -0.3432 @@ -27335,7 +27335,7 @@ :E1_0016: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -0.3432 @@ -27347,7 +27347,7 @@ :E1_0017: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -0.3432 @@ -27359,7 +27359,7 @@ :E1_0018: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -0.3432 @@ -27371,7 +27371,7 @@ :E1_0019: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -0.3432 @@ -27383,7 +27383,7 @@ :E1_0020: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -0.3432 @@ -27395,7 +27395,7 @@ :E1_0021: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -0.3432 @@ -27407,7 +27407,7 @@ :E1_0022: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -0.3432 @@ -27419,7 +27419,7 @@ :E1_0023: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -0.3432 @@ -27431,7 +27431,7 @@ :E1_0024: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0025: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0025: E( 0)= -0.3432 @@ -27443,7 +27443,7 @@ :E1_0025: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0026: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0026: E( 0)= -0.3432 @@ -27455,7 +27455,7 @@ :E1_0026: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0027: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0027: E( 0)= -0.3432 @@ -27467,7 +27467,7 @@ :E1_0027: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0028: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0028: E( 0)= -0.3432 @@ -27479,7 +27479,7 @@ :E1_0028: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0029: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0029: E( 0)= -0.3432 @@ -27491,7 +27491,7 @@ :E1_0029: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0030: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0030: E( 0)= -0.3432 @@ -27503,7 +27503,7 @@ :E1_0030: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0031: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0031: E( 0)= -0.3432 @@ -27515,7 +27515,7 @@ :E1_0031: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0032: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0032: E( 0)= -0.3432 @@ -27527,7 +27527,7 @@ :E1_0032: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0033: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0033: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -27537,7 +27537,7 @@ :E1_0033: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0034: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0034: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -27547,7 +27547,7 @@ :E1_0034: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0035: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0035: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -27557,7 +27557,7 @@ :E1_0035: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0036: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0036: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -27567,7 +27567,7 @@ :E1_0036: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0037: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0037: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -27577,7 +27577,7 @@ :E1_0037: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0038: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0038: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -27587,7 +27587,7 @@ :E1_0038: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0039: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0039: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -27597,7 +27597,7 @@ :E1_0039: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0040: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0040: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -27607,7 +27607,7 @@ :E1_0040: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0041: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0041: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -27617,7 +27617,7 @@ :E1_0041: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0042: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0042: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -27627,7 +27627,7 @@ :E1_0042: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0043: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0043: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -27637,7 +27637,7 @@ :E1_0043: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0044: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0044: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -27647,7 +27647,7 @@ :E1_0044: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0045: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0045: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -27657,7 +27657,7 @@ :E1_0045: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0046: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0046: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -27667,7 +27667,7 @@ :E1_0046: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0047: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0047: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -27677,7 +27677,7 @@ :E1_0047: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0048: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0048: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -27687,7 +27687,7 @@ :E1_0048: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0049: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0049: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -27697,7 +27697,7 @@ :E1_0049: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0050: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0050: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -27707,7 +27707,7 @@ :E1_0050: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0051: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0051: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -27717,7 +27717,7 @@ :E1_0051: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0052: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0052: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -27727,7 +27727,7 @@ :E1_0052: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0053: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0053: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -27737,7 +27737,7 @@ :E1_0053: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0054: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0054: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -27747,7 +27747,7 @@ :E1_0054: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0055: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0055: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -27757,7 +27757,7 @@ :E1_0055: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0056: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0056: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -27767,7 +27767,7 @@ :E1_0056: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0057: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0057: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -27777,7 +27777,7 @@ :E1_0057: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0058: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0058: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -27787,7 +27787,7 @@ :E1_0058: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0059: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0059: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -27797,7 +27797,7 @@ :E1_0059: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0060: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0060: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -27807,7 +27807,7 @@ :E1_0060: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0061: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0061: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -27817,7 +27817,7 @@ :E1_0061: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0062: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0062: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -27827,7 +27827,7 @@ :E1_0062: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0063: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0063: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -27837,7 +27837,7 @@ :E1_0063: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0064: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0064: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -27848,7 +27848,7 @@ APW+lo K= 0.25000 0.25000 0.25000 1 -:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR: +:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7372878 -3.7372765 -3.7372758 -3.7372676 -3.7371836 :EIG00006: -3.7371683 -3.7371674 -3.7371575 -3.7371555 -3.7371437 @@ -27860,7 +27860,7 @@ :EIG00036: -1.6742400 -1.6740459 -1.6740348 -1.6740174 -1.6740097 :EIG00041: -1.6740092 -1.6740040 -1.6739962 -1.6739890 -1.6739704 :EIG00046: -1.6739016 -1.6738702 -1.6738636 -1.6738329 -1.6738245 - + :EIG00051: -1.6737995 -1.6737935 -1.6737926 -1.6737724 -1.6737611 :EIG00056: -1.6737544 -1.6737443 -1.6737362 -1.6737338 -1.6737189 :EIG00061: -1.6733996 -1.6733975 -1.6733911 -1.6733851 -1.6733834 @@ -27871,7 +27871,7 @@ :EIG00086: -1.6730670 -1.6730601 -1.6730518 -1.6730421 -1.6730201 :EIG00091: -1.6729954 -1.6729891 -1.6729828 -1.6729586 -1.6729491 :EIG00096: -1.6729345 -1.6729283 -1.6729195 -1.6729106 -1.6729060 - + :EIG00101: -1.6728827 -1.6728667 -1.6728664 -1.6728544 -1.6728431 :EIG00106: -1.6728409 -1.6728332 -1.6728315 -1.6728253 -1.6728188 :EIG00111: -1.6728020 -1.6727811 -1.6727784 -1.6727737 -1.6727601 @@ -27882,7 +27882,7 @@ :EIG00136: -1.0475744 -1.0472785 -1.0472206 -1.0471650 -1.0445840 :EIG00141: -1.0444544 -1.0444541 -1.0444540 -1.0444535 -1.0443553 :EIG00146: -1.0436224 -1.0436196 -1.0436068 -1.0417059 -1.0416359 - + :EIG00151: -1.0415922 -1.0412361 -1.0412315 -1.0412132 -1.0405365 :EIG00156: -1.0404482 -1.0404478 -1.0404474 -1.0404472 -1.0403010 :EIG00161: -0.2677522 -0.2677517 -0.2677508 -0.2600603 -0.2512579 @@ -27893,7 +27893,7 @@ :EIG00186: -0.2334501 -0.2334449 -0.2334400 -0.2107905 -0.2107894 :EIG00191: -0.2107651 -0.2107648 -0.2107418 -0.2107410 -0.2067299 :EIG00196: -0.2067094 -0.2066880 -0.2053057 -0.2052875 -0.2052691 - + :EIG00201: -0.1914443 -0.1914421 -0.1914414 -0.1884264 -0.1884107 :EIG00206: -0.1883817 -0.1883813 -0.1883531 -0.1883381 -0.1813555 :EIG00211: -0.1813407 -0.1813059 -0.1813049 -0.1812702 -0.1812581 @@ -27904,7 +27904,7 @@ :EIG00236: -0.1654253 -0.1654120 -0.1654116 -0.1653987 -0.1653257 :EIG00241: -0.1623706 -0.1623689 -0.1623686 -0.1561371 -0.1561349 :EIG00246: -0.1545504 -0.1545196 -0.1544907 -0.1538614 -0.1538001 - + :EIG00251: -0.1537356 -0.1516928 -0.1516609 -0.1516325 -0.1432260 :EIG00256: -0.1432253 0.2633272 0.3358525 0.3358882 0.3359215 :EIG00261: 0.3814145 0.3818962 0.3819301 0.3819668 0.4178963 @@ -27915,7 +27915,7 @@ :EIG00286: 0.4836137 0.4836356 0.4836583 0.4836644 0.4836873 :EIG00291: 0.4837133 0.5115078 0.5115511 0.5115862 0.5288950 :EIG00296: 0.5289141 0.5289475 0.5289522 0.5289875 0.5290070 - + :EIG00301: 0.5470184 0.5470367 0.5470558 0.5567140 0.5567371 :EIG00306: 0.5567642 0.5567692 0.5567957 0.5568197 0.5727397 :EIG00311: 0.5727550 0.5727720 0.5753332 0.5753671 0.5754042 @@ -27926,7 +27926,7 @@ :EIG00336: 0.6123212 0.6123375 0.6330739 0.6330879 0.6330905 :EIG00341: 0.6333773 0.6508243 0.6508341 0.6508384 0.6511946 :EIG00346: 0.6512209 0.6512437 0.6694096 0.6694163 0.6793058 - + :EIG00351: 0.6793327 0.6793634 0.6828986 0.6829019 0.6829040 :EIG00356: 0.6864183 0.6864402 0.7026335 0.7026715 0.7027107 :EIG00361: 0.7173838 0.7174275 0.7174765 0.7269374 0.7269630 @@ -27937,7 +27937,7 @@ :EIG00386: 0.7942015 0.7942335 0.8080888 0.8081058 0.8325783 :EIG00391: 0.8325893 0.8326035 0.8460867 0.8460906 0.8460943 :EIG00396: 0.8607486 0.8607814 0.8608024 0.8608121 0.8608307 - + :EIG00401: 0.8608677 0.8626334 0.8626531 0.8626764 0.8924727 :EIG00406: 0.8924888 0.8925080 0.8928991 0.8929137 0.8929268 :EIG00411: 0.9049397 0.9049472 0.9049593 0.9049648 0.9049761 @@ -27948,7 +27948,7 @@ :EIG00436: 1.0199490 1.0199585 1.0199881 1.0320300 1.0320456 :EIG00441: 1.0320555 1.0320757 1.0320814 1.0320977 1.0352851 :EIG00446: 1.0352920 1.0352968 1.0364512 1.0364575 1.0364637 - + :EIG00451: 1.0373462 1.0373498 1.0373548 1.0555259 1.0555987 :EIG00456: 1.0556712 1.0612678 1.0612728 1.0612935 1.0612957 :EIG00461: 1.0613153 1.0613209 1.0701193 1.0701222 1.0701388 @@ -27959,7 +27959,7 @@ :EIG00486: 1.1318820 1.1318834 1.1493997 1.1494566 1.1494969 :EIG00491: 1.1494983 1.1495378 1.1495949 1.1647833 1.1648013 :EIG00496: 1.1768953 1.1769153 1.1769309 1.1816437 1.1816516 - + :EIG00501: 1.1816844 1.1816876 1.1817193 1.1817252 1.2000369 :EIG00506: 1.2000449 1.2000526 1.2051275 1.2051558 1.2051822 :EIG00511: 1.2150287 1.2160986 1.2161288 1.2161540 1.2182253 @@ -27970,7 +27970,7 @@ :EIG00536: 1.2671363 1.2671444 1.2671614 1.2671636 1.2671840 :EIG00541: 1.2671924 1.2694270 1.2694526 1.2737283 1.2737546 :EIG00546: 1.2737787 1.2764553 1.2765005 1.2765512 1.2867706 - + :EIG00551: 1.2867766 1.2867882 1.3000319 1.3000551 1.3000792 :EIG00556: 1.3375793 1.3376477 1.3376796 1.3376829 1.3377120 :EIG00561: 1.3377822 1.3435104 1.3435167 1.3435663 1.3435720 @@ -27981,7 +27981,7 @@ :EIG00586: 1.4096609 1.4097040 1.4097477 1.4157198 1.4157432 :EIG00591: 1.4157675 1.4225303 1.4225424 1.4225553 1.4388571 :EIG00596: 1.4388858 1.4389121 1.4544866 1.4545020 1.4545144 - + :EIG00601: 1.4580186 1.4580318 1.4580480 1.4636796 1.4636842 :EIG00606: 1.4637134 1.4637159 1.4637468 1.4637545 1.4656301 :EIG00611: 1.4656437 1.4656541 1.4727250 1.4727382 1.4757180 @@ -27992,7 +27992,7 @@ :EIG00636: 1.5597384 1.5597463 1.5597744 1.5598011 1.5662415 :EIG00641: 1.5662579 1.5662741 1.5985870 1.6062136 1.6062392 :EIG00646: 1.6062650 1.6198267 1.6198402 1.6198656 1.6198715 - + :EIG00651: 1.6199103 1.6199249 1.6319166 1.6319538 1.6319975 :EIG00656: 1.6343651 1.6344130 1.6344522 1.6442699 1.6443448 :EIG00661: 1.6443737 1.6443761 1.6444025 1.6444730 1.6484122 @@ -28003,7 +28003,7 @@ :EIG00686: 1.7093784 1.7094185 1.7094360 1.7109265 1.7109414 :EIG00691: 1.7109514 1.7141912 1.7142199 1.7142559 1.7206269 :EIG00696: 1.7206584 1.7206964 1.7399158 1.7399167 1.7399235 - + :EIG00701: 1.7659730 1.7660085 1.7660379 1.7742131 1.7742931 :EIG00706: 1.7743693 1.8064653 1.8064748 1.8064981 1.8065079 :EIG00711: 1.8065297 1.8065370 1.8100991 1.8101280 1.8101599 @@ -28014,7 +28014,7 @@ :EIG00736: 1.8422677 1.8422824 1.8422928 1.8555666 1.8555826 :EIG00741: 1.8556226 1.8556273 1.8556626 1.8556838 1.8671039 :EIG00746: 1.8671369 1.8671613 1.8895437 1.8895621 1.8895799 - + :EIG00751: 1.8952011 1.8952633 1.8952827 1.8952837 1.8953011 :EIG00756: 1.8953632 1.9120982 1.9121437 1.9121974 1.9219579 :EIG00761: 1.9219803 1.9220089 1.9230362 1.9230666 1.9230966 @@ -28025,7 +28025,7 @@ :EIG00786: 1.9651761 1.9651879 1.9652233 1.9652270 1.9652629 :EIG00791: 1.9652736 1.9717973 1.9903507 1.9903676 1.9903864 :EIG00796: 1.9959432 1.9959762 1.9960058 1.9975144 1.9975183 - + :EIG00801: 1.9975225 2.0319257 2.0319294 2.0319407 2.0511352 :EIG00806: 2.0660443 2.0660470 2.0660508 2.0732857 2.0733214 :EIG00811: 2.0733565 2.0733738 2.0734152 2.0734581 2.0735304 @@ -28036,7 +28036,7 @@ :EIG00836: 2.1124854 2.1124875 2.1125030 2.1144362 2.1203370 :EIG00841: 2.1203403 2.1204297 2.1204300 2.1205154 2.1205185 :EIG00846: 2.1219457 2.1219791 2.1220097 2.1343670 2.1343854 - + :EIG00851: 2.1599644 2.1600084 2.1600178 2.1600237 2.1600310 :EIG00856: 2.1600737 2.1623271 2.1623830 2.1624438 2.1726700 :EIG00861: 2.1726828 2.1727138 2.1727831 2.1727940 2.1817422 @@ -28047,7 +28047,7 @@ :EIG00886: 2.2407731 2.2408342 2.2408890 2.2408921 2.2409502 :EIG00891: 2.2410066 2.2482161 2.2482640 2.2483092 2.2601956 :EIG00896: 2.2602299 2.2602552 2.2679076 2.2679525 2.2679942 - + :EIG00901: 2.2730394 2.2730448 2.2731938 2.2732469 2.2732958 :EIG00906: 2.2825840 2.2826048 2.2826267 2.2910114 2.2966067 :EIG00911: 2.2966301 2.2966461 2.2966469 2.2966637 2.2966886 @@ -28058,7 +28058,7 @@ :EIG00936: 2.3757168 2.3775785 2.3787399 2.3787654 2.3787918 :EIG00941: 2.3847844 2.3848006 2.3848029 2.3871028 2.3871080 :EIG00946: 2.3871132 2.3971705 2.3972456 2.3973204 2.4001619 - + :EIG00951: 2.4001756 2.4001798 2.4052184 2.4052630 2.4052969 :EIG00956: 2.4052999 2.4053316 2.4053768 2.4149864 2.4150183 :EIG00961: 2.4150482 2.4219145 2.4219300 2.4237474 2.4237853 @@ -28069,7 +28069,7 @@ :EIG00986: 2.4695558 2.4695881 2.4829090 2.4829510 2.4829847 :EIG00991: 2.4854540 2.4855063 2.4855294 2.4855343 2.4855483 :EIG00996: 2.4856011 2.4888350 2.4888396 2.4888697 2.4888736 - + :EIG01001: 2.4889044 2.4889137 2.4907309 2.4958865 2.4958894 :EIG01006: 2.4959007 2.4993782 2.4994040 2.4994150 ******************************************************** @@ -28105,7 +28105,7 @@ -:POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -28114,11 +28114,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164118 -:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -28128,7 +28128,7 @@ -:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -28137,11 +28137,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164088 -:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -28151,7 +28151,7 @@ -:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -28160,11 +28160,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164088 -:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -28174,7 +28174,7 @@ -:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -28183,11 +28183,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164088 -:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -28197,7 +28197,7 @@ -:POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -28206,11 +28206,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164088 -:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -28220,7 +28220,7 @@ -:POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -28229,11 +28229,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164088 -:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -28243,7 +28243,7 @@ -:POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -28252,11 +28252,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164088 -:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -28266,7 +28266,7 @@ -:POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -28275,11 +28275,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164088 -:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -28289,7 +28289,7 @@ -:POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -28298,11 +28298,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164088 -:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -28312,7 +28312,7 @@ -:POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -28321,11 +28321,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164088 -:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -28335,7 +28335,7 @@ -:POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -28344,11 +28344,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164088 -:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -28358,7 +28358,7 @@ -:POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -28367,11 +28367,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164088 -:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -28381,7 +28381,7 @@ -:POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -28390,11 +28390,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 8.164088 -:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -28404,7 +28404,7 @@ -:POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -28413,11 +28413,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 8.164088 -:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -28427,7 +28427,7 @@ -:POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -28436,11 +28436,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 8.164088 -:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -28450,7 +28450,7 @@ -:POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -28459,11 +28459,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 8.164088 -:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -28473,7 +28473,7 @@ -:POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -28482,11 +28482,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 8.164112 -:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -28496,7 +28496,7 @@ -:POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -28505,11 +28505,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 8.164065 -:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -28519,7 +28519,7 @@ -:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -28528,11 +28528,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 8.164087 -:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -28542,7 +28542,7 @@ -:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -28551,11 +28551,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 8.164090 -:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -28565,7 +28565,7 @@ -:POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -28574,11 +28574,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 8.164112 -:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -28588,7 +28588,7 @@ -:POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -28597,11 +28597,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 8.164065 -:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -28611,7 +28611,7 @@ -:POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -28620,11 +28620,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 8.164087 -:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -28634,7 +28634,7 @@ -:POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -28643,11 +28643,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 8.164090 -:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -28657,7 +28657,7 @@ -:POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -28666,11 +28666,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA025: TOTAL VALENCE CHARGE INSIDE SPHERE 25 = 8.164112 -:PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL025: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL025: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH025: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -28680,7 +28680,7 @@ -:POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -28689,11 +28689,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA026: TOTAL VALENCE CHARGE INSIDE SPHERE 26 = 8.164065 -:PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL026: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL026: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH026: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -28703,7 +28703,7 @@ -:POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -28712,11 +28712,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA027: TOTAL VALENCE CHARGE INSIDE SPHERE 27 = 8.164112 -:PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL027: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL027: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH027: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -28726,7 +28726,7 @@ -:POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -28735,11 +28735,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA028: TOTAL VALENCE CHARGE INSIDE SPHERE 28 = 8.164065 -:PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL028: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL028: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH028: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -28749,7 +28749,7 @@ -:POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -28758,11 +28758,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA029: TOTAL VALENCE CHARGE INSIDE SPHERE 29 = 8.164087 -:PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL029: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL029: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH029: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -28772,7 +28772,7 @@ -:POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -28781,11 +28781,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA030: TOTAL VALENCE CHARGE INSIDE SPHERE 30 = 8.164090 -:PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL030: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL030: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH030: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -28795,7 +28795,7 @@ -:POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -28804,11 +28804,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA031: TOTAL VALENCE CHARGE INSIDE SPHERE 31 = 8.164087 -:PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL031: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL031: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH031: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -28818,7 +28818,7 @@ -:POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -28827,11 +28827,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA032: TOTAL VALENCE CHARGE INSIDE SPHERE 32 = 8.164090 -:PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL032: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL032: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH032: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -28841,7 +28841,7 @@ -:POS033: ATOM -33 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS033: ATOM -33 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -28850,11 +28850,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA033: TOTAL VALENCE CHARGE INSIDE SPHERE 33 = 6.400319 -:PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL033: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL033: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH033: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -28864,7 +28864,7 @@ -:POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -28873,11 +28873,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA034: TOTAL VALENCE CHARGE INSIDE SPHERE 34 = 6.400321 -:PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL034: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL034: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH034: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -28887,7 +28887,7 @@ -:POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -28896,11 +28896,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA035: TOTAL VALENCE CHARGE INSIDE SPHERE 35 = 6.400319 -:PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL035: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL035: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH035: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -28910,7 +28910,7 @@ -:POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -28919,11 +28919,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA036: TOTAL VALENCE CHARGE INSIDE SPHERE 36 = 6.400321 -:PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL036: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL036: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH036: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -28933,7 +28933,7 @@ -:POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -28942,11 +28942,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA037: TOTAL VALENCE CHARGE INSIDE SPHERE 37 = 6.400319 -:PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL037: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL037: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH037: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -28956,7 +28956,7 @@ -:POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -28965,11 +28965,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA038: TOTAL VALENCE CHARGE INSIDE SPHERE 38 = 6.400321 -:PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL038: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL038: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH038: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -28979,7 +28979,7 @@ -:POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -28988,11 +28988,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA039: TOTAL VALENCE CHARGE INSIDE SPHERE 39 = 6.400319 -:PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL039: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL039: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH039: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -29002,7 +29002,7 @@ -:POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -29011,11 +29011,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA040: TOTAL VALENCE CHARGE INSIDE SPHERE 40 = 6.400321 -:PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL040: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL040: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH040: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -29025,7 +29025,7 @@ -:POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -29034,11 +29034,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA041: TOTAL VALENCE CHARGE INSIDE SPHERE 41 = 6.400754 -:PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL041: 1.8311 4.5646 0.0042 0.0007 1.5216 1.5215 1.5215 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL041: 1.8245 -1.0471 0.0015 -1.6220 0.0006 -1.6980 0.0002 -1.7336 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH041: 0.0066 -0.2235 4.5631 -0.1950 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -29048,7 +29048,7 @@ -:POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -29057,11 +29057,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA042: TOTAL VALENCE CHARGE INSIDE SPHERE 42 = 6.399897 -:PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL042: 1.8311 4.5638 0.0042 0.0007 1.5212 1.5213 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL042: 1.8245 -1.0457 0.0015 -1.6202 0.0006 -1.6966 0.0002 -1.7324 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH042: 0.0066 -0.2233 4.5623 -0.1936 0.0036 -0.2003 0.0004 -0.1868 QXX QXY QYY QZZ UP TO R @@ -29071,7 +29071,7 @@ -:POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -29080,11 +29080,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA043: TOTAL VALENCE CHARGE INSIDE SPHERE 43 = 6.400321 -:PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL043: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL043: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH043: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -29094,7 +29094,7 @@ -:POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -29103,11 +29103,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA044: TOTAL VALENCE CHARGE INSIDE SPHERE 44 = 6.400319 -:PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL044: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL044: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH044: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -29117,7 +29117,7 @@ -:POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -29126,11 +29126,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA045: TOTAL VALENCE CHARGE INSIDE SPHERE 45 = 6.400321 -:PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL045: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL045: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH045: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -29140,7 +29140,7 @@ -:POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -29149,11 +29149,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA046: TOTAL VALENCE CHARGE INSIDE SPHERE 46 = 6.400319 -:PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL046: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL046: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH046: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -29163,7 +29163,7 @@ -:POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -29172,11 +29172,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA047: TOTAL VALENCE CHARGE INSIDE SPHERE 47 = 6.400319 -:PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL047: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL047: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH047: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -29186,7 +29186,7 @@ -:POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -29195,11 +29195,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA048: TOTAL VALENCE CHARGE INSIDE SPHERE 48 = 6.400321 -:PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL048: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL048: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH048: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -29209,7 +29209,7 @@ -:POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -29218,11 +29218,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA049: TOTAL VALENCE CHARGE INSIDE SPHERE 49 = 6.400319 -:PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL049: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL049: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH049: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -29232,7 +29232,7 @@ -:POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -29241,11 +29241,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA050: TOTAL VALENCE CHARGE INSIDE SPHERE 50 = 6.400320 -:PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL050: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL050: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH050: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -29255,7 +29255,7 @@ -:POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -29264,11 +29264,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA051: TOTAL VALENCE CHARGE INSIDE SPHERE 51 = 6.400319 -:PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL051: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL051: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH051: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -29278,7 +29278,7 @@ -:POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -29287,11 +29287,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA052: TOTAL VALENCE CHARGE INSIDE SPHERE 52 = 6.400320 -:PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL052: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL052: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH052: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -29301,7 +29301,7 @@ -:POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -29310,11 +29310,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA053: TOTAL VALENCE CHARGE INSIDE SPHERE 53 = 6.400320 -:PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL053: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL053: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH053: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -29324,7 +29324,7 @@ -:POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -29333,11 +29333,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA054: TOTAL VALENCE CHARGE INSIDE SPHERE 54 = 6.400320 -:PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL054: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL054: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH054: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -29347,7 +29347,7 @@ -:POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -29356,11 +29356,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA055: TOTAL VALENCE CHARGE INSIDE SPHERE 55 = 6.400320 -:PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL055: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL055: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH055: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -29370,7 +29370,7 @@ -:POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -29379,11 +29379,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA056: TOTAL VALENCE CHARGE INSIDE SPHERE 56 = 6.400320 -:PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL056: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL056: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH056: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -29393,7 +29393,7 @@ -:POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -29402,11 +29402,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA057: TOTAL VALENCE CHARGE INSIDE SPHERE 57 = 6.400319 -:PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL057: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL057: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH057: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -29416,7 +29416,7 @@ -:POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -29425,11 +29425,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA058: TOTAL VALENCE CHARGE INSIDE SPHERE 58 = 6.400320 -:PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL058: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL058: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH058: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -29439,7 +29439,7 @@ -:POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -29448,11 +29448,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA059: TOTAL VALENCE CHARGE INSIDE SPHERE 59 = 6.400320 -:PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL059: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL059: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH059: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -29462,7 +29462,7 @@ -:POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -29471,11 +29471,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA060: TOTAL VALENCE CHARGE INSIDE SPHERE 60 = 6.400320 -:PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL060: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL060: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH060: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -29485,7 +29485,7 @@ -:POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -29494,11 +29494,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA061: TOTAL VALENCE CHARGE INSIDE SPHERE 61 = 6.400319 -:PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL061: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL061: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH061: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -29508,7 +29508,7 @@ -:POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -29517,11 +29517,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA062: TOTAL VALENCE CHARGE INSIDE SPHERE 62 = 6.400320 -:PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL062: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL062: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH062: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -29531,7 +29531,7 @@ -:POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -29540,11 +29540,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA063: TOTAL VALENCE CHARGE INSIDE SPHERE 63 = 6.400320 -:PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL063: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL063: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH063: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -29554,7 +29554,7 @@ -:POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -29563,11 +29563,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA064: TOTAL VALENCE CHARGE INSIDE SPHERE 64 = 6.400320 -:PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL064: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL064: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH064: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -30126,7 +30126,7 @@ :RTO063: 63 25.473585 0.000000 3536.577569 3562.051154 :RTO064: 64 25.473585 0.000000 3536.577569 3562.051154 Note: symmetry trapping - + CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9388290 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 @@ -30195,7 +30195,7 @@ :NTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 - + CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9389538 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 @@ -30264,7 +30264,7 @@ :OTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 - + CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 @@ -30333,7 +30333,7 @@ :DIS : CHARGE DISTANCE ( 0.0000000 for atom 22 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.720D-09 0.776D-09 0.972D-09 - + ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * @@ -30343,9 +30343,9 @@ * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** - -:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 1.509E-08 % -:CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 4.483E-09 % + +:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 1.509E-08 % +:CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 4.483E-09 % :INFO : Dynamic rescale 2.742E+01 1.000E-01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Singular value 4.779E+00 Weight 1.000E+00 Projections 3.690E-09 1.649E-09 @@ -30358,7 +30358,7 @@ :DIRP : |BROYD|= 7.643E-09 |PRATT|= 1.734E-09 ANGLE= 6.1 DEGREES :DIRB : |BROYD|= 1.466E-08 |PRATT|= 3.111E-09 ANGLE= 4.9 DEGREES :MIX : MSR1 REGULARIZATION: 1.48E-03 GREED: 0.118 - + CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9389538 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 @@ -30635,9 +30635,9 @@ --------- :NATO : 64 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL - SUBSTANCE: Title + SUBSTANCE: Title - LATTICE = P + LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 @@ -32251,7 +32251,7 @@ :VZERY:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 :VZERX:v0,v0c,v0x -1.12280 -0.47242 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 @@ -32263,7 +32263,7 @@ :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 @@ -32275,7 +32275,7 @@ :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 @@ -32287,7 +32287,7 @@ :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 @@ -32299,7 +32299,7 @@ :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 @@ -32311,7 +32311,7 @@ :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 @@ -32323,7 +32323,7 @@ :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 @@ -32335,7 +32335,7 @@ :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 @@ -32347,7 +32347,7 @@ :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 @@ -32359,7 +32359,7 @@ :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 @@ -32371,7 +32371,7 @@ :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 @@ -32383,7 +32383,7 @@ :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 @@ -32395,7 +32395,7 @@ :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -0.3432 @@ -32407,7 +32407,7 @@ :E1_0013: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -0.3432 @@ -32419,7 +32419,7 @@ :E1_0014: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -0.3432 @@ -32431,7 +32431,7 @@ :E1_0015: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -0.3432 @@ -32443,7 +32443,7 @@ :E1_0016: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -0.3432 @@ -32455,7 +32455,7 @@ :E1_0017: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -0.3432 @@ -32467,7 +32467,7 @@ :E1_0018: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -0.3432 @@ -32479,7 +32479,7 @@ :E1_0019: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -0.3432 @@ -32491,7 +32491,7 @@ :E1_0020: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -0.3432 @@ -32503,7 +32503,7 @@ :E1_0021: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -0.3432 @@ -32515,7 +32515,7 @@ :E1_0022: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -0.3432 @@ -32527,7 +32527,7 @@ :E1_0023: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -0.3432 @@ -32539,7 +32539,7 @@ :E1_0024: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0025: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0025: E( 0)= -0.3432 @@ -32551,7 +32551,7 @@ :E1_0025: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0026: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0026: E( 0)= -0.3432 @@ -32563,7 +32563,7 @@ :E1_0026: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0027: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0027: E( 0)= -0.3432 @@ -32575,7 +32575,7 @@ :E1_0027: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0028: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0028: E( 0)= -0.3432 @@ -32587,7 +32587,7 @@ :E1_0028: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0029: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0029: E( 0)= -0.3432 @@ -32599,7 +32599,7 @@ :E1_0029: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0030: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0030: E( 0)= -0.3432 @@ -32611,7 +32611,7 @@ :E1_0030: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0031: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0031: E( 0)= -0.3432 @@ -32623,7 +32623,7 @@ :E1_0031: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0032: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0032: E( 0)= -0.3432 @@ -32635,7 +32635,7 @@ :E1_0032: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0033: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0033: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -32645,7 +32645,7 @@ :E1_0033: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0034: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0034: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -32655,7 +32655,7 @@ :E1_0034: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0035: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0035: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -32665,7 +32665,7 @@ :E1_0035: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0036: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0036: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -32675,7 +32675,7 @@ :E1_0036: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0037: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0037: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -32685,7 +32685,7 @@ :E1_0037: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0038: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0038: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -32695,7 +32695,7 @@ :E1_0038: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0039: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0039: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -32705,7 +32705,7 @@ :E1_0039: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0040: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0040: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -32715,7 +32715,7 @@ :E1_0040: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0041: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0041: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -32725,7 +32725,7 @@ :E1_0041: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0042: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0042: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -32735,7 +32735,7 @@ :E1_0042: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0043: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0043: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -32745,7 +32745,7 @@ :E1_0043: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0044: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0044: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -32755,7 +32755,7 @@ :E1_0044: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0045: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0045: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -32765,7 +32765,7 @@ :E1_0045: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0046: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0046: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -32775,7 +32775,7 @@ :E1_0046: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0047: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0047: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -32785,7 +32785,7 @@ :E1_0047: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0048: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0048: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -32795,7 +32795,7 @@ :E1_0048: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0049: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0049: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -32805,7 +32805,7 @@ :E1_0049: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0050: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0050: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -32815,7 +32815,7 @@ :E1_0050: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0051: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0051: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -32825,7 +32825,7 @@ :E1_0051: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0052: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0052: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -32835,7 +32835,7 @@ :E1_0052: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0053: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0053: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -32845,7 +32845,7 @@ :E1_0053: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0054: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0054: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -32855,7 +32855,7 @@ :E1_0054: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0055: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0055: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -32865,7 +32865,7 @@ :E1_0055: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0056: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0056: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -32875,7 +32875,7 @@ :E1_0056: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0057: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0057: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -32885,7 +32885,7 @@ :E1_0057: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0058: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0058: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -32895,7 +32895,7 @@ :E1_0058: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0059: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0059: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -32905,7 +32905,7 @@ :E1_0059: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0060: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0060: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -32915,7 +32915,7 @@ :E1_0060: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0061: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0061: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -32925,7 +32925,7 @@ :E1_0061: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0062: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0062: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -32935,7 +32935,7 @@ :E1_0062: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0063: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0063: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -32945,7 +32945,7 @@ :E1_0063: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0064: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0064: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -32956,7 +32956,7 @@ APW+lo K= 0.25000 0.25000 0.25000 1 -:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR: +:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7372878 -3.7372765 -3.7372758 -3.7372676 -3.7371836 :EIG00006: -3.7371683 -3.7371674 -3.7371575 -3.7371555 -3.7371437 @@ -32968,7 +32968,7 @@ :EIG00036: -1.6742400 -1.6740459 -1.6740348 -1.6740174 -1.6740097 :EIG00041: -1.6740092 -1.6740040 -1.6739962 -1.6739890 -1.6739704 :EIG00046: -1.6739016 -1.6738702 -1.6738636 -1.6738329 -1.6738245 - + :EIG00051: -1.6737995 -1.6737935 -1.6737926 -1.6737724 -1.6737611 :EIG00056: -1.6737544 -1.6737443 -1.6737362 -1.6737338 -1.6737189 :EIG00061: -1.6733996 -1.6733975 -1.6733911 -1.6733851 -1.6733834 @@ -32979,7 +32979,7 @@ :EIG00086: -1.6730670 -1.6730601 -1.6730518 -1.6730421 -1.6730201 :EIG00091: -1.6729954 -1.6729891 -1.6729827 -1.6729586 -1.6729491 :EIG00096: -1.6729345 -1.6729283 -1.6729195 -1.6729106 -1.6729060 - + :EIG00101: -1.6728827 -1.6728667 -1.6728664 -1.6728544 -1.6728431 :EIG00106: -1.6728409 -1.6728332 -1.6728315 -1.6728253 -1.6728188 :EIG00111: -1.6728020 -1.6727811 -1.6727784 -1.6727737 -1.6727601 @@ -32990,7 +32990,7 @@ :EIG00136: -1.0475744 -1.0472785 -1.0472206 -1.0471650 -1.0445840 :EIG00141: -1.0444544 -1.0444541 -1.0444540 -1.0444535 -1.0443553 :EIG00146: -1.0436224 -1.0436196 -1.0436068 -1.0417059 -1.0416359 - + :EIG00151: -1.0415922 -1.0412361 -1.0412315 -1.0412132 -1.0405365 :EIG00156: -1.0404482 -1.0404478 -1.0404474 -1.0404472 -1.0403010 :EIG00161: -0.2677522 -0.2677517 -0.2677508 -0.2600603 -0.2512579 @@ -33001,7 +33001,7 @@ :EIG00186: -0.2334501 -0.2334449 -0.2334400 -0.2107905 -0.2107894 :EIG00191: -0.2107651 -0.2107648 -0.2107418 -0.2107410 -0.2067299 :EIG00196: -0.2067094 -0.2066880 -0.2053057 -0.2052875 -0.2052691 - + :EIG00201: -0.1914443 -0.1914421 -0.1914414 -0.1884264 -0.1884107 :EIG00206: -0.1883817 -0.1883813 -0.1883531 -0.1883381 -0.1813555 :EIG00211: -0.1813407 -0.1813059 -0.1813049 -0.1812702 -0.1812581 @@ -33012,7 +33012,7 @@ :EIG00236: -0.1654253 -0.1654120 -0.1654116 -0.1653987 -0.1653257 :EIG00241: -0.1623706 -0.1623689 -0.1623686 -0.1561371 -0.1561349 :EIG00246: -0.1545504 -0.1545196 -0.1544907 -0.1538614 -0.1538001 - + :EIG00251: -0.1537356 -0.1516928 -0.1516609 -0.1516325 -0.1432260 :EIG00256: -0.1432253 0.2633272 0.3358525 0.3358882 0.3359215 :EIG00261: 0.3814145 0.3818962 0.3819301 0.3819668 0.4178963 @@ -33023,7 +33023,7 @@ :EIG00286: 0.4836137 0.4836356 0.4836583 0.4836644 0.4836873 :EIG00291: 0.4837133 0.5115078 0.5115511 0.5115862 0.5288950 :EIG00296: 0.5289142 0.5289475 0.5289522 0.5289875 0.5290070 - + :EIG00301: 0.5470184 0.5470367 0.5470558 0.5567140 0.5567371 :EIG00306: 0.5567642 0.5567692 0.5567957 0.5568197 0.5727397 :EIG00311: 0.5727550 0.5727720 0.5753332 0.5753671 0.5754042 @@ -33034,7 +33034,7 @@ :EIG00336: 0.6123212 0.6123375 0.6330739 0.6330879 0.6330905 :EIG00341: 0.6333773 0.6508243 0.6508341 0.6508384 0.6511946 :EIG00346: 0.6512209 0.6512437 0.6694096 0.6694163 0.6793058 - + :EIG00351: 0.6793327 0.6793634 0.6828986 0.6829019 0.6829040 :EIG00356: 0.6864183 0.6864402 0.7026335 0.7026715 0.7027107 :EIG00361: 0.7173838 0.7174275 0.7174765 0.7269374 0.7269630 @@ -33045,7 +33045,7 @@ :EIG00386: 0.7942015 0.7942335 0.8080888 0.8081058 0.8325783 :EIG00391: 0.8325893 0.8326035 0.8460867 0.8460906 0.8460943 :EIG00396: 0.8607486 0.8607814 0.8608024 0.8608121 0.8608307 - + :EIG00401: 0.8608677 0.8626334 0.8626531 0.8626764 0.8924727 :EIG00406: 0.8924888 0.8925080 0.8928991 0.8929137 0.8929268 :EIG00411: 0.9049397 0.9049472 0.9049593 0.9049648 0.9049761 @@ -33056,7 +33056,7 @@ :EIG00436: 1.0199490 1.0199585 1.0199881 1.0320300 1.0320456 :EIG00441: 1.0320555 1.0320757 1.0320814 1.0320977 1.0352851 :EIG00446: 1.0352920 1.0352968 1.0364512 1.0364575 1.0364637 - + :EIG00451: 1.0373462 1.0373498 1.0373548 1.0555259 1.0555987 :EIG00456: 1.0556712 1.0612678 1.0612728 1.0612935 1.0612957 :EIG00461: 1.0613153 1.0613209 1.0701193 1.0701222 1.0701388 @@ -33067,7 +33067,7 @@ :EIG00486: 1.1318820 1.1318834 1.1493997 1.1494566 1.1494969 :EIG00491: 1.1494983 1.1495378 1.1495949 1.1647833 1.1648013 :EIG00496: 1.1768953 1.1769153 1.1769309 1.1816437 1.1816516 - + :EIG00501: 1.1816844 1.1816876 1.1817193 1.1817252 1.2000369 :EIG00506: 1.2000449 1.2000526 1.2051275 1.2051558 1.2051822 :EIG00511: 1.2150287 1.2160986 1.2161288 1.2161540 1.2182253 @@ -33078,7 +33078,7 @@ :EIG00536: 1.2671363 1.2671444 1.2671614 1.2671636 1.2671840 :EIG00541: 1.2671924 1.2694270 1.2694526 1.2737283 1.2737546 :EIG00546: 1.2737787 1.2764553 1.2765005 1.2765512 1.2867706 - + :EIG00551: 1.2867766 1.2867882 1.3000319 1.3000551 1.3000792 :EIG00556: 1.3375793 1.3376477 1.3376796 1.3376829 1.3377120 :EIG00561: 1.3377822 1.3435104 1.3435167 1.3435663 1.3435720 @@ -33089,7 +33089,7 @@ :EIG00586: 1.4096609 1.4097040 1.4097477 1.4157198 1.4157432 :EIG00591: 1.4157675 1.4225303 1.4225424 1.4225553 1.4388571 :EIG00596: 1.4388858 1.4389121 1.4544866 1.4545020 1.4545144 - + :EIG00601: 1.4580186 1.4580318 1.4580480 1.4636796 1.4636842 :EIG00606: 1.4637134 1.4637159 1.4637468 1.4637545 1.4656301 :EIG00611: 1.4656437 1.4656541 1.4727250 1.4727382 1.4757180 @@ -33100,7 +33100,7 @@ :EIG00636: 1.5597384 1.5597463 1.5597744 1.5598011 1.5662415 :EIG00641: 1.5662579 1.5662741 1.5985870 1.6062136 1.6062392 :EIG00646: 1.6062650 1.6198267 1.6198402 1.6198656 1.6198715 - + :EIG00651: 1.6199103 1.6199249 1.6319166 1.6319538 1.6319975 :EIG00656: 1.6343651 1.6344130 1.6344522 1.6442699 1.6443448 :EIG00661: 1.6443737 1.6443761 1.6444025 1.6444730 1.6484122 @@ -33111,7 +33111,7 @@ :EIG00686: 1.7093784 1.7094185 1.7094360 1.7109265 1.7109414 :EIG00691: 1.7109514 1.7141912 1.7142199 1.7142559 1.7206269 :EIG00696: 1.7206584 1.7206964 1.7399158 1.7399167 1.7399235 - + :EIG00701: 1.7659730 1.7660085 1.7660379 1.7742131 1.7742931 :EIG00706: 1.7743693 1.8064653 1.8064748 1.8064981 1.8065079 :EIG00711: 1.8065297 1.8065370 1.8100991 1.8101280 1.8101599 @@ -33122,7 +33122,7 @@ :EIG00736: 1.8422677 1.8422824 1.8422928 1.8555666 1.8555826 :EIG00741: 1.8556226 1.8556273 1.8556626 1.8556838 1.8671039 :EIG00746: 1.8671369 1.8671613 1.8895437 1.8895621 1.8895799 - + :EIG00751: 1.8952011 1.8952633 1.8952827 1.8952837 1.8953011 :EIG00756: 1.8953632 1.9120982 1.9121437 1.9121974 1.9219579 :EIG00761: 1.9219803 1.9220089 1.9230362 1.9230666 1.9230966 @@ -33133,7 +33133,7 @@ :EIG00786: 1.9651761 1.9651879 1.9652233 1.9652270 1.9652629 :EIG00791: 1.9652736 1.9717973 1.9903507 1.9903676 1.9903864 :EIG00796: 1.9959432 1.9959762 1.9960058 1.9975144 1.9975183 - + :EIG00801: 1.9975225 2.0319257 2.0319294 2.0319407 2.0511352 :EIG00806: 2.0660443 2.0660470 2.0660508 2.0732857 2.0733214 :EIG00811: 2.0733565 2.0733738 2.0734152 2.0734581 2.0735304 @@ -33144,7 +33144,7 @@ :EIG00836: 2.1124854 2.1124875 2.1125030 2.1144362 2.1203370 :EIG00841: 2.1203403 2.1204297 2.1204300 2.1205154 2.1205185 :EIG00846: 2.1219457 2.1219791 2.1220097 2.1343670 2.1343854 - + :EIG00851: 2.1599644 2.1600084 2.1600178 2.1600237 2.1600310 :EIG00856: 2.1600737 2.1623271 2.1623830 2.1624438 2.1726700 :EIG00861: 2.1726828 2.1727138 2.1727831 2.1727940 2.1817422 @@ -33155,7 +33155,7 @@ :EIG00886: 2.2407731 2.2408342 2.2408890 2.2408921 2.2409502 :EIG00891: 2.2410066 2.2482161 2.2482640 2.2483092 2.2601956 :EIG00896: 2.2602299 2.2602552 2.2679076 2.2679525 2.2679942 - + :EIG00901: 2.2730394 2.2730448 2.2731938 2.2732469 2.2732958 :EIG00906: 2.2825840 2.2826048 2.2826267 2.2910114 2.2966067 :EIG00911: 2.2966301 2.2966461 2.2966469 2.2966637 2.2966886 @@ -33166,7 +33166,7 @@ :EIG00936: 2.3757168 2.3775785 2.3787399 2.3787654 2.3787918 :EIG00941: 2.3847844 2.3848006 2.3848029 2.3871028 2.3871080 :EIG00946: 2.3871132 2.3971705 2.3972456 2.3973204 2.4001619 - + :EIG00951: 2.4001756 2.4001798 2.4052184 2.4052630 2.4052969 :EIG00956: 2.4052999 2.4053316 2.4053768 2.4149864 2.4150183 :EIG00961: 2.4150482 2.4219145 2.4219300 2.4237474 2.4237853 @@ -33177,7 +33177,7 @@ :EIG00986: 2.4695558 2.4695881 2.4829090 2.4829510 2.4829847 :EIG00991: 2.4854540 2.4855063 2.4855294 2.4855343 2.4855483 :EIG00996: 2.4856011 2.4888350 2.4888396 2.4888697 2.4888736 - + :EIG01001: 2.4889044 2.4889137 2.4907309 2.4958865 2.4958894 :EIG01006: 2.4959007 2.4993782 2.4994040 2.4994150 ******************************************************** @@ -33213,7 +33213,7 @@ -:POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -33222,11 +33222,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164118 -:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -33236,7 +33236,7 @@ -:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -33245,11 +33245,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164088 -:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -33259,7 +33259,7 @@ -:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -33268,11 +33268,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164088 -:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -33282,7 +33282,7 @@ -:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -33291,11 +33291,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164088 -:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -33305,7 +33305,7 @@ -:POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -33314,11 +33314,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164088 -:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -33328,7 +33328,7 @@ -:POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -33337,11 +33337,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164088 -:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -33351,7 +33351,7 @@ -:POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -33360,11 +33360,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164088 -:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -33374,7 +33374,7 @@ -:POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -33383,11 +33383,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164088 -:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -33397,7 +33397,7 @@ -:POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -33406,11 +33406,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164088 -:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -33420,7 +33420,7 @@ -:POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -33429,11 +33429,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164088 -:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -33443,7 +33443,7 @@ -:POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -33452,11 +33452,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164088 -:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -33466,7 +33466,7 @@ -:POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -33475,11 +33475,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164088 -:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -33489,7 +33489,7 @@ -:POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -33498,11 +33498,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 8.164088 -:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -33512,7 +33512,7 @@ -:POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -33521,11 +33521,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 8.164088 -:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -33535,7 +33535,7 @@ -:POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -33544,11 +33544,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 8.164088 -:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -33558,7 +33558,7 @@ -:POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -33567,11 +33567,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 8.164088 -:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -33581,7 +33581,7 @@ -:POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -33590,11 +33590,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 8.164112 -:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -33604,7 +33604,7 @@ -:POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -33613,11 +33613,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 8.164065 -:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -33627,7 +33627,7 @@ -:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -33636,11 +33636,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 8.164087 -:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -33650,7 +33650,7 @@ -:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -33659,11 +33659,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 8.164090 -:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -33673,7 +33673,7 @@ -:POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -33682,11 +33682,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 8.164112 -:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -33696,7 +33696,7 @@ -:POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -33705,11 +33705,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 8.164065 -:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -33719,7 +33719,7 @@ -:POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -33728,11 +33728,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 8.164087 -:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -33742,7 +33742,7 @@ -:POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -33751,11 +33751,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 8.164090 -:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -33765,7 +33765,7 @@ -:POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -33774,11 +33774,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA025: TOTAL VALENCE CHARGE INSIDE SPHERE 25 = 8.164112 -:PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL025: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL025: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH025: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -33788,7 +33788,7 @@ -:POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -33797,11 +33797,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA026: TOTAL VALENCE CHARGE INSIDE SPHERE 26 = 8.164065 -:PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL026: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL026: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH026: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -33811,7 +33811,7 @@ -:POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -33820,11 +33820,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA027: TOTAL VALENCE CHARGE INSIDE SPHERE 27 = 8.164112 -:PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL027: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL027: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH027: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -33834,7 +33834,7 @@ -:POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -33843,11 +33843,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA028: TOTAL VALENCE CHARGE INSIDE SPHERE 28 = 8.164065 -:PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL028: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL028: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH028: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -33857,7 +33857,7 @@ -:POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -33866,11 +33866,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA029: TOTAL VALENCE CHARGE INSIDE SPHERE 29 = 8.164087 -:PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL029: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL029: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH029: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -33880,7 +33880,7 @@ -:POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -33889,11 +33889,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA030: TOTAL VALENCE CHARGE INSIDE SPHERE 30 = 8.164090 -:PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL030: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL030: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH030: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -33903,7 +33903,7 @@ -:POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -33912,11 +33912,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA031: TOTAL VALENCE CHARGE INSIDE SPHERE 31 = 8.164087 -:PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL031: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL031: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH031: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -33926,7 +33926,7 @@ -:POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -33935,11 +33935,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA032: TOTAL VALENCE CHARGE INSIDE SPHERE 32 = 8.164090 -:PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL032: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL032: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH032: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -33949,7 +33949,7 @@ -:POS033: ATOM -33 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS033: ATOM -33 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -33958,11 +33958,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA033: TOTAL VALENCE CHARGE INSIDE SPHERE 33 = 6.400319 -:PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL033: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL033: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH033: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -33972,7 +33972,7 @@ -:POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -33981,11 +33981,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA034: TOTAL VALENCE CHARGE INSIDE SPHERE 34 = 6.400321 -:PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL034: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL034: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH034: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -33995,7 +33995,7 @@ -:POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -34004,11 +34004,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA035: TOTAL VALENCE CHARGE INSIDE SPHERE 35 = 6.400319 -:PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL035: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL035: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH035: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -34018,7 +34018,7 @@ -:POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -34027,11 +34027,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA036: TOTAL VALENCE CHARGE INSIDE SPHERE 36 = 6.400321 -:PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL036: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL036: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH036: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -34041,7 +34041,7 @@ -:POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -34050,11 +34050,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA037: TOTAL VALENCE CHARGE INSIDE SPHERE 37 = 6.400319 -:PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL037: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL037: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH037: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -34064,7 +34064,7 @@ -:POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -34073,11 +34073,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA038: TOTAL VALENCE CHARGE INSIDE SPHERE 38 = 6.400321 -:PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL038: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL038: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH038: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -34087,7 +34087,7 @@ -:POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -34096,11 +34096,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA039: TOTAL VALENCE CHARGE INSIDE SPHERE 39 = 6.400319 -:PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL039: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL039: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH039: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -34110,7 +34110,7 @@ -:POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -34119,11 +34119,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA040: TOTAL VALENCE CHARGE INSIDE SPHERE 40 = 6.400321 -:PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL040: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL040: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH040: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -34133,7 +34133,7 @@ -:POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -34142,11 +34142,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA041: TOTAL VALENCE CHARGE INSIDE SPHERE 41 = 6.400754 -:PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL041: 1.8311 4.5646 0.0042 0.0007 1.5216 1.5215 1.5215 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL041: 1.8245 -1.0471 0.0015 -1.6220 0.0006 -1.6980 0.0002 -1.7336 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH041: 0.0066 -0.2235 4.5631 -0.1950 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -34156,7 +34156,7 @@ -:POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -34165,11 +34165,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA042: TOTAL VALENCE CHARGE INSIDE SPHERE 42 = 6.399897 -:PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL042: 1.8311 4.5638 0.0042 0.0007 1.5212 1.5213 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL042: 1.8245 -1.0457 0.0015 -1.6202 0.0006 -1.6966 0.0002 -1.7324 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH042: 0.0066 -0.2233 4.5623 -0.1936 0.0036 -0.2003 0.0004 -0.1868 QXX QXY QYY QZZ UP TO R @@ -34179,7 +34179,7 @@ -:POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -34188,11 +34188,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA043: TOTAL VALENCE CHARGE INSIDE SPHERE 43 = 6.400321 -:PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL043: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL043: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH043: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -34202,7 +34202,7 @@ -:POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -34211,11 +34211,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA044: TOTAL VALENCE CHARGE INSIDE SPHERE 44 = 6.400319 -:PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL044: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL044: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH044: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -34225,7 +34225,7 @@ -:POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -34234,11 +34234,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA045: TOTAL VALENCE CHARGE INSIDE SPHERE 45 = 6.400321 -:PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL045: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL045: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH045: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -34248,7 +34248,7 @@ -:POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -34257,11 +34257,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA046: TOTAL VALENCE CHARGE INSIDE SPHERE 46 = 6.400319 -:PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL046: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL046: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH046: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -34271,7 +34271,7 @@ -:POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -34280,11 +34280,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA047: TOTAL VALENCE CHARGE INSIDE SPHERE 47 = 6.400319 -:PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL047: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL047: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH047: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -34294,7 +34294,7 @@ -:POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -34303,11 +34303,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA048: TOTAL VALENCE CHARGE INSIDE SPHERE 48 = 6.400321 -:PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL048: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL048: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH048: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -34317,7 +34317,7 @@ -:POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -34326,11 +34326,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA049: TOTAL VALENCE CHARGE INSIDE SPHERE 49 = 6.400319 -:PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL049: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL049: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH049: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -34340,7 +34340,7 @@ -:POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -34349,11 +34349,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA050: TOTAL VALENCE CHARGE INSIDE SPHERE 50 = 6.400320 -:PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL050: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL050: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH050: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -34363,7 +34363,7 @@ -:POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -34372,11 +34372,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA051: TOTAL VALENCE CHARGE INSIDE SPHERE 51 = 6.400319 -:PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL051: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL051: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH051: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -34386,7 +34386,7 @@ -:POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -34395,11 +34395,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA052: TOTAL VALENCE CHARGE INSIDE SPHERE 52 = 6.400320 -:PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL052: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL052: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH052: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -34409,7 +34409,7 @@ -:POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -34418,11 +34418,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA053: TOTAL VALENCE CHARGE INSIDE SPHERE 53 = 6.400320 -:PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL053: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL053: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH053: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -34432,7 +34432,7 @@ -:POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -34441,11 +34441,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA054: TOTAL VALENCE CHARGE INSIDE SPHERE 54 = 6.400320 -:PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL054: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL054: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH054: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -34455,7 +34455,7 @@ -:POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -34464,11 +34464,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA055: TOTAL VALENCE CHARGE INSIDE SPHERE 55 = 6.400320 -:PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL055: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL055: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH055: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -34478,7 +34478,7 @@ -:POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -34487,11 +34487,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA056: TOTAL VALENCE CHARGE INSIDE SPHERE 56 = 6.400320 -:PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL056: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL056: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH056: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -34501,7 +34501,7 @@ -:POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -34510,11 +34510,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA057: TOTAL VALENCE CHARGE INSIDE SPHERE 57 = 6.400319 -:PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL057: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL057: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH057: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -34524,7 +34524,7 @@ -:POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -34533,11 +34533,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA058: TOTAL VALENCE CHARGE INSIDE SPHERE 58 = 6.400320 -:PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL058: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL058: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH058: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -34547,7 +34547,7 @@ -:POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -34556,11 +34556,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA059: TOTAL VALENCE CHARGE INSIDE SPHERE 59 = 6.400320 -:PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL059: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL059: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH059: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -34570,7 +34570,7 @@ -:POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -34579,11 +34579,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA060: TOTAL VALENCE CHARGE INSIDE SPHERE 60 = 6.400320 -:PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL060: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL060: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH060: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -34593,7 +34593,7 @@ -:POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -34602,11 +34602,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA061: TOTAL VALENCE CHARGE INSIDE SPHERE 61 = 6.400319 -:PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL061: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL061: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH061: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -34616,7 +34616,7 @@ -:POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -34625,11 +34625,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA062: TOTAL VALENCE CHARGE INSIDE SPHERE 62 = 6.400320 -:PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL062: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL062: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH062: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -34639,7 +34639,7 @@ -:POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -34648,11 +34648,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA063: TOTAL VALENCE CHARGE INSIDE SPHERE 63 = 6.400320 -:PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL063: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL063: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH063: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -34662,7 +34662,7 @@ -:POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -34671,11 +34671,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA064: TOTAL VALENCE CHARGE INSIDE SPHERE 64 = 6.400320 -:PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL064: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL064: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH064: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -35234,7 +35234,7 @@ :RTO063: 63 25.473585 0.000000 3536.577569 3562.051154 :RTO064: 64 25.473585 0.000000 3536.577569 3562.051154 Note: symmetry trapping - + CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9388290 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 @@ -35303,7 +35303,7 @@ :NTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 - + CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9389538 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 @@ -35372,7 +35372,7 @@ :OTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 - + CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 @@ -35441,7 +35441,7 @@ :DIS : CHARGE DISTANCE ( 0.0000000 for atom 48 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.162D-09 0.249D-09 0.315D-09 - + ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * @@ -35451,9 +35451,9 @@ * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** - -:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 1.087E-08 % -:CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 1.238E-09 % + +:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 1.087E-08 % +:CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 1.238E-09 % :INFO : Dynamic rescale 2.529E+01 1.000E-01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Singular value 4.893E+00 Weight 1.000E+00 Projections -7.153E-09 6.961E-10 @@ -35467,7 +35467,7 @@ :DIRP : |BROYD|= 3.885E-09 |PRATT|= 1.383E-09 ANGLE= 7.8 DEGREES :DIRB : |BROYD|= 4.849E-09 |PRATT|= 1.627E-09 ANGLE= 14.0 DEGREES :MIX : MSR1 REGULARIZATION: 3.50E-04 GREED: 0.142 - + CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9389538 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 @@ -35744,9 +35744,9 @@ --------- :NATO : 64 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL - SUBSTANCE: Title + SUBSTANCE: Title - LATTICE = P + LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 @@ -37360,7 +37360,7 @@ :VZERY:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 :VZERX:v0,v0c,v0x -1.12280 -0.47242 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 @@ -37372,7 +37372,7 @@ :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 @@ -37384,7 +37384,7 @@ :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 @@ -37396,7 +37396,7 @@ :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 @@ -37408,7 +37408,7 @@ :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 @@ -37420,7 +37420,7 @@ :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 @@ -37432,7 +37432,7 @@ :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 @@ -37444,7 +37444,7 @@ :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 @@ -37456,7 +37456,7 @@ :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 @@ -37468,7 +37468,7 @@ :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 @@ -37480,7 +37480,7 @@ :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 @@ -37492,7 +37492,7 @@ :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 @@ -37504,7 +37504,7 @@ :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -0.3432 @@ -37516,7 +37516,7 @@ :E1_0013: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -0.3432 @@ -37528,7 +37528,7 @@ :E1_0014: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -0.3432 @@ -37540,7 +37540,7 @@ :E1_0015: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -0.3432 @@ -37552,7 +37552,7 @@ :E1_0016: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -0.3432 @@ -37564,7 +37564,7 @@ :E1_0017: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -0.3432 @@ -37576,7 +37576,7 @@ :E1_0018: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -0.3432 @@ -37588,7 +37588,7 @@ :E1_0019: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -0.3432 @@ -37600,7 +37600,7 @@ :E1_0020: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -0.3432 @@ -37612,7 +37612,7 @@ :E1_0021: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -0.3432 @@ -37624,7 +37624,7 @@ :E1_0022: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -0.3432 @@ -37636,7 +37636,7 @@ :E1_0023: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -0.3432 @@ -37648,7 +37648,7 @@ :E1_0024: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0025: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0025: E( 0)= -0.3432 @@ -37660,7 +37660,7 @@ :E1_0025: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0026: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0026: E( 0)= -0.3432 @@ -37672,7 +37672,7 @@ :E1_0026: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0027: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0027: E( 0)= -0.3432 @@ -37684,7 +37684,7 @@ :E1_0027: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0028: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0028: E( 0)= -0.3432 @@ -37696,7 +37696,7 @@ :E1_0028: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0029: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0029: E( 0)= -0.3432 @@ -37708,7 +37708,7 @@ :E1_0029: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0030: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0030: E( 0)= -0.3432 @@ -37720,7 +37720,7 @@ :E1_0030: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0031: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0031: E( 0)= -0.3432 @@ -37732,7 +37732,7 @@ :E1_0031: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0032: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0032: E( 0)= -0.3432 @@ -37744,7 +37744,7 @@ :E1_0032: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0033: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0033: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -37754,7 +37754,7 @@ :E1_0033: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0034: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0034: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -37764,7 +37764,7 @@ :E1_0034: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0035: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0035: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -37774,7 +37774,7 @@ :E1_0035: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0036: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0036: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -37784,7 +37784,7 @@ :E1_0036: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0037: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0037: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -37794,7 +37794,7 @@ :E1_0037: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0038: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0038: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -37804,7 +37804,7 @@ :E1_0038: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0039: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0039: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -37814,7 +37814,7 @@ :E1_0039: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0040: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0040: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -37824,7 +37824,7 @@ :E1_0040: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0041: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0041: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -37834,7 +37834,7 @@ :E1_0041: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0042: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0042: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -37844,7 +37844,7 @@ :E1_0042: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0043: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0043: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -37854,7 +37854,7 @@ :E1_0043: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0044: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0044: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -37864,7 +37864,7 @@ :E1_0044: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0045: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0045: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -37874,7 +37874,7 @@ :E1_0045: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0046: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0046: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -37884,7 +37884,7 @@ :E1_0046: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0047: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0047: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -37894,7 +37894,7 @@ :E1_0047: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0048: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0048: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -37904,7 +37904,7 @@ :E1_0048: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0049: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0049: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -37914,7 +37914,7 @@ :E1_0049: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0050: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0050: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -37924,7 +37924,7 @@ :E1_0050: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0051: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0051: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -37934,7 +37934,7 @@ :E1_0051: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0052: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0052: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -37944,7 +37944,7 @@ :E1_0052: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0053: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0053: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -37954,7 +37954,7 @@ :E1_0053: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0054: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0054: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -37964,7 +37964,7 @@ :E1_0054: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0055: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0055: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -37974,7 +37974,7 @@ :E1_0055: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0056: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0056: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -37984,7 +37984,7 @@ :E1_0056: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0057: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0057: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -37994,7 +37994,7 @@ :E1_0057: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0058: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0058: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -38004,7 +38004,7 @@ :E1_0058: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0059: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0059: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -38014,7 +38014,7 @@ :E1_0059: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0060: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0060: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -38024,7 +38024,7 @@ :E1_0060: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0061: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0061: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -38034,7 +38034,7 @@ :E1_0061: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0062: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0062: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -38044,7 +38044,7 @@ :E1_0062: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0063: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0063: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -38054,7 +38054,7 @@ :E1_0063: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0064: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0064: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -38065,7 +38065,7 @@ APW+lo K= 0.25000 0.25000 0.25000 1 -:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR: +:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7372878 -3.7372765 -3.7372758 -3.7372676 -3.7371836 :EIG00006: -3.7371683 -3.7371674 -3.7371575 -3.7371555 -3.7371437 @@ -38077,7 +38077,7 @@ :EIG00036: -1.6742400 -1.6740459 -1.6740348 -1.6740174 -1.6740097 :EIG00041: -1.6740092 -1.6740040 -1.6739962 -1.6739890 -1.6739704 :EIG00046: -1.6739016 -1.6738702 -1.6738636 -1.6738329 -1.6738245 - + :EIG00051: -1.6737995 -1.6737935 -1.6737926 -1.6737724 -1.6737611 :EIG00056: -1.6737544 -1.6737443 -1.6737362 -1.6737338 -1.6737189 :EIG00061: -1.6733996 -1.6733975 -1.6733911 -1.6733851 -1.6733834 @@ -38088,7 +38088,7 @@ :EIG00086: -1.6730670 -1.6730601 -1.6730518 -1.6730421 -1.6730201 :EIG00091: -1.6729954 -1.6729891 -1.6729827 -1.6729586 -1.6729491 :EIG00096: -1.6729345 -1.6729283 -1.6729195 -1.6729106 -1.6729060 - + :EIG00101: -1.6728827 -1.6728667 -1.6728664 -1.6728544 -1.6728431 :EIG00106: -1.6728409 -1.6728332 -1.6728315 -1.6728253 -1.6728188 :EIG00111: -1.6728020 -1.6727811 -1.6727784 -1.6727737 -1.6727601 @@ -38099,7 +38099,7 @@ :EIG00136: -1.0475744 -1.0472785 -1.0472206 -1.0471650 -1.0445840 :EIG00141: -1.0444544 -1.0444541 -1.0444540 -1.0444535 -1.0443553 :EIG00146: -1.0436224 -1.0436196 -1.0436068 -1.0417059 -1.0416359 - + :EIG00151: -1.0415922 -1.0412361 -1.0412315 -1.0412132 -1.0405365 :EIG00156: -1.0404482 -1.0404478 -1.0404474 -1.0404472 -1.0403010 :EIG00161: -0.2677522 -0.2677517 -0.2677508 -0.2600603 -0.2512579 @@ -38110,7 +38110,7 @@ :EIG00186: -0.2334501 -0.2334449 -0.2334400 -0.2107905 -0.2107894 :EIG00191: -0.2107651 -0.2107648 -0.2107418 -0.2107410 -0.2067299 :EIG00196: -0.2067094 -0.2066880 -0.2053057 -0.2052875 -0.2052691 - + :EIG00201: -0.1914443 -0.1914421 -0.1914414 -0.1884264 -0.1884107 :EIG00206: -0.1883817 -0.1883813 -0.1883531 -0.1883381 -0.1813555 :EIG00211: -0.1813407 -0.1813059 -0.1813049 -0.1812702 -0.1812581 @@ -38121,7 +38121,7 @@ :EIG00236: -0.1654253 -0.1654120 -0.1654116 -0.1653987 -0.1653257 :EIG00241: -0.1623706 -0.1623689 -0.1623686 -0.1561371 -0.1561349 :EIG00246: -0.1545504 -0.1545196 -0.1544907 -0.1538614 -0.1538001 - + :EIG00251: -0.1537356 -0.1516928 -0.1516609 -0.1516325 -0.1432260 :EIG00256: -0.1432253 0.2633272 0.3358525 0.3358882 0.3359215 :EIG00261: 0.3814145 0.3818962 0.3819301 0.3819668 0.4178963 @@ -38132,7 +38132,7 @@ :EIG00286: 0.4836137 0.4836356 0.4836583 0.4836644 0.4836873 :EIG00291: 0.4837133 0.5115078 0.5115511 0.5115862 0.5288950 :EIG00296: 0.5289142 0.5289475 0.5289522 0.5289875 0.5290070 - + :EIG00301: 0.5470184 0.5470367 0.5470558 0.5567140 0.5567371 :EIG00306: 0.5567642 0.5567692 0.5567957 0.5568197 0.5727397 :EIG00311: 0.5727550 0.5727720 0.5753332 0.5753671 0.5754042 @@ -38143,7 +38143,7 @@ :EIG00336: 0.6123212 0.6123375 0.6330739 0.6330879 0.6330905 :EIG00341: 0.6333773 0.6508243 0.6508341 0.6508384 0.6511946 :EIG00346: 0.6512209 0.6512437 0.6694096 0.6694163 0.6793058 - + :EIG00351: 0.6793327 0.6793634 0.6828986 0.6829019 0.6829040 :EIG00356: 0.6864183 0.6864402 0.7026335 0.7026715 0.7027107 :EIG00361: 0.7173838 0.7174275 0.7174765 0.7269374 0.7269630 @@ -38154,7 +38154,7 @@ :EIG00386: 0.7942015 0.7942335 0.8080888 0.8081058 0.8325783 :EIG00391: 0.8325893 0.8326035 0.8460867 0.8460906 0.8460943 :EIG00396: 0.8607486 0.8607814 0.8608024 0.8608121 0.8608307 - + :EIG00401: 0.8608677 0.8626334 0.8626531 0.8626764 0.8924727 :EIG00406: 0.8924888 0.8925080 0.8928991 0.8929137 0.8929268 :EIG00411: 0.9049397 0.9049472 0.9049593 0.9049648 0.9049761 @@ -38165,7 +38165,7 @@ :EIG00436: 1.0199490 1.0199585 1.0199881 1.0320300 1.0320456 :EIG00441: 1.0320555 1.0320757 1.0320814 1.0320977 1.0352851 :EIG00446: 1.0352920 1.0352968 1.0364512 1.0364575 1.0364637 - + :EIG00451: 1.0373462 1.0373498 1.0373548 1.0555259 1.0555987 :EIG00456: 1.0556712 1.0612678 1.0612728 1.0612935 1.0612957 :EIG00461: 1.0613153 1.0613209 1.0701193 1.0701222 1.0701388 @@ -38176,7 +38176,7 @@ :EIG00486: 1.1318820 1.1318834 1.1493997 1.1494566 1.1494969 :EIG00491: 1.1494983 1.1495378 1.1495949 1.1647833 1.1648013 :EIG00496: 1.1768953 1.1769153 1.1769309 1.1816437 1.1816516 - + :EIG00501: 1.1816844 1.1816876 1.1817193 1.1817252 1.2000369 :EIG00506: 1.2000449 1.2000526 1.2051275 1.2051558 1.2051822 :EIG00511: 1.2150287 1.2160986 1.2161288 1.2161540 1.2182253 @@ -38187,7 +38187,7 @@ :EIG00536: 1.2671363 1.2671444 1.2671614 1.2671636 1.2671840 :EIG00541: 1.2671924 1.2694270 1.2694526 1.2737283 1.2737546 :EIG00546: 1.2737787 1.2764553 1.2765005 1.2765512 1.2867706 - + :EIG00551: 1.2867766 1.2867882 1.3000319 1.3000551 1.3000792 :EIG00556: 1.3375793 1.3376477 1.3376796 1.3376829 1.3377120 :EIG00561: 1.3377822 1.3435104 1.3435167 1.3435663 1.3435720 @@ -38198,7 +38198,7 @@ :EIG00586: 1.4096609 1.4097040 1.4097477 1.4157198 1.4157432 :EIG00591: 1.4157675 1.4225303 1.4225424 1.4225553 1.4388571 :EIG00596: 1.4388858 1.4389121 1.4544866 1.4545020 1.4545144 - + :EIG00601: 1.4580186 1.4580318 1.4580480 1.4636796 1.4636842 :EIG00606: 1.4637134 1.4637159 1.4637468 1.4637545 1.4656301 :EIG00611: 1.4656437 1.4656541 1.4727250 1.4727382 1.4757180 @@ -38209,7 +38209,7 @@ :EIG00636: 1.5597384 1.5597463 1.5597744 1.5598011 1.5662415 :EIG00641: 1.5662579 1.5662741 1.5985870 1.6062136 1.6062392 :EIG00646: 1.6062650 1.6198267 1.6198402 1.6198656 1.6198715 - + :EIG00651: 1.6199103 1.6199249 1.6319166 1.6319538 1.6319975 :EIG00656: 1.6343651 1.6344130 1.6344522 1.6442699 1.6443448 :EIG00661: 1.6443737 1.6443761 1.6444025 1.6444730 1.6484122 @@ -38220,7 +38220,7 @@ :EIG00686: 1.7093784 1.7094185 1.7094360 1.7109265 1.7109414 :EIG00691: 1.7109514 1.7141912 1.7142199 1.7142559 1.7206269 :EIG00696: 1.7206584 1.7206964 1.7399158 1.7399167 1.7399235 - + :EIG00701: 1.7659730 1.7660085 1.7660379 1.7742131 1.7742931 :EIG00706: 1.7743693 1.8064653 1.8064748 1.8064981 1.8065079 :EIG00711: 1.8065297 1.8065370 1.8100991 1.8101280 1.8101599 @@ -38231,7 +38231,7 @@ :EIG00736: 1.8422677 1.8422824 1.8422928 1.8555666 1.8555826 :EIG00741: 1.8556226 1.8556273 1.8556626 1.8556838 1.8671039 :EIG00746: 1.8671369 1.8671613 1.8895437 1.8895621 1.8895799 - + :EIG00751: 1.8952011 1.8952633 1.8952827 1.8952837 1.8953011 :EIG00756: 1.8953632 1.9120982 1.9121437 1.9121974 1.9219579 :EIG00761: 1.9219803 1.9220089 1.9230362 1.9230666 1.9230966 @@ -38242,7 +38242,7 @@ :EIG00786: 1.9651761 1.9651879 1.9652233 1.9652270 1.9652629 :EIG00791: 1.9652736 1.9717973 1.9903507 1.9903676 1.9903864 :EIG00796: 1.9959432 1.9959762 1.9960058 1.9975144 1.9975183 - + :EIG00801: 1.9975225 2.0319257 2.0319294 2.0319407 2.0511352 :EIG00806: 2.0660443 2.0660470 2.0660508 2.0732857 2.0733214 :EIG00811: 2.0733565 2.0733738 2.0734152 2.0734581 2.0735304 @@ -38253,7 +38253,7 @@ :EIG00836: 2.1124854 2.1124875 2.1125030 2.1144362 2.1203370 :EIG00841: 2.1203403 2.1204297 2.1204300 2.1205154 2.1205185 :EIG00846: 2.1219457 2.1219791 2.1220097 2.1343670 2.1343854 - + :EIG00851: 2.1599644 2.1600084 2.1600178 2.1600237 2.1600310 :EIG00856: 2.1600737 2.1623271 2.1623830 2.1624438 2.1726700 :EIG00861: 2.1726828 2.1727138 2.1727831 2.1727940 2.1817422 @@ -38264,7 +38264,7 @@ :EIG00886: 2.2407731 2.2408342 2.2408890 2.2408921 2.2409502 :EIG00891: 2.2410066 2.2482161 2.2482640 2.2483092 2.2601956 :EIG00896: 2.2602299 2.2602552 2.2679076 2.2679525 2.2679942 - + :EIG00901: 2.2730394 2.2730448 2.2731938 2.2732469 2.2732958 :EIG00906: 2.2825840 2.2826048 2.2826267 2.2910114 2.2966067 :EIG00911: 2.2966301 2.2966461 2.2966469 2.2966637 2.2966886 @@ -38275,7 +38275,7 @@ :EIG00936: 2.3757168 2.3775785 2.3787399 2.3787654 2.3787918 :EIG00941: 2.3847844 2.3848006 2.3848029 2.3871028 2.3871080 :EIG00946: 2.3871132 2.3971705 2.3972456 2.3973204 2.4001619 - + :EIG00951: 2.4001756 2.4001798 2.4052184 2.4052630 2.4052969 :EIG00956: 2.4052999 2.4053316 2.4053768 2.4149864 2.4150183 :EIG00961: 2.4150482 2.4219145 2.4219300 2.4237474 2.4237853 @@ -38286,7 +38286,7 @@ :EIG00986: 2.4695558 2.4695881 2.4829090 2.4829510 2.4829847 :EIG00991: 2.4854540 2.4855063 2.4855294 2.4855343 2.4855483 :EIG00996: 2.4856011 2.4888350 2.4888396 2.4888697 2.4888736 - + :EIG01001: 2.4889044 2.4889137 2.4907309 2.4958865 2.4958894 :EIG01006: 2.4959007 2.4993782 2.4994040 2.4994150 ******************************************************** @@ -38322,7 +38322,7 @@ -:POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -38331,11 +38331,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164118 -:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -38345,7 +38345,7 @@ -:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -38354,11 +38354,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164088 -:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -38368,7 +38368,7 @@ -:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -38377,11 +38377,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164088 -:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -38391,7 +38391,7 @@ -:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -38400,11 +38400,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164088 -:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -38414,7 +38414,7 @@ -:POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -38423,11 +38423,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164088 -:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -38437,7 +38437,7 @@ -:POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -38446,11 +38446,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164088 -:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -38460,7 +38460,7 @@ -:POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -38469,11 +38469,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164088 -:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -38483,7 +38483,7 @@ -:POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -38492,11 +38492,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164088 -:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -38506,7 +38506,7 @@ -:POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -38515,11 +38515,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164088 -:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -38529,7 +38529,7 @@ -:POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -38538,11 +38538,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164088 -:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -38552,7 +38552,7 @@ -:POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -38561,11 +38561,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164088 -:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -38575,7 +38575,7 @@ -:POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -38584,11 +38584,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164088 -:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -38598,7 +38598,7 @@ -:POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -38607,11 +38607,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 8.164088 -:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -38621,7 +38621,7 @@ -:POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -38630,11 +38630,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 8.164088 -:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -38644,7 +38644,7 @@ -:POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -38653,11 +38653,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 8.164088 -:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -38667,7 +38667,7 @@ -:POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -38676,11 +38676,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 8.164088 -:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -38690,7 +38690,7 @@ -:POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -38699,11 +38699,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 8.164112 -:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -38713,7 +38713,7 @@ -:POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -38722,11 +38722,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 8.164065 -:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -38736,7 +38736,7 @@ -:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -38745,11 +38745,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 8.164087 -:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -38759,7 +38759,7 @@ -:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -38768,11 +38768,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 8.164090 -:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -38782,7 +38782,7 @@ -:POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -38791,11 +38791,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 8.164112 -:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -38805,7 +38805,7 @@ -:POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -38814,11 +38814,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 8.164065 -:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -38828,7 +38828,7 @@ -:POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -38837,11 +38837,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 8.164087 -:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -38851,7 +38851,7 @@ -:POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -38860,11 +38860,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 8.164090 -:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -38874,7 +38874,7 @@ -:POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -38883,11 +38883,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA025: TOTAL VALENCE CHARGE INSIDE SPHERE 25 = 8.164112 -:PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL025: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL025: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH025: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -38897,7 +38897,7 @@ -:POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -38906,11 +38906,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA026: TOTAL VALENCE CHARGE INSIDE SPHERE 26 = 8.164065 -:PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL026: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL026: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH026: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -38920,7 +38920,7 @@ -:POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -38929,11 +38929,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA027: TOTAL VALENCE CHARGE INSIDE SPHERE 27 = 8.164112 -:PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL027: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL027: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH027: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -38943,7 +38943,7 @@ -:POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -38952,11 +38952,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA028: TOTAL VALENCE CHARGE INSIDE SPHERE 28 = 8.164065 -:PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL028: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL028: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH028: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -38966,7 +38966,7 @@ -:POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -38975,11 +38975,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA029: TOTAL VALENCE CHARGE INSIDE SPHERE 29 = 8.164087 -:PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL029: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL029: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH029: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -38989,7 +38989,7 @@ -:POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -38998,11 +38998,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA030: TOTAL VALENCE CHARGE INSIDE SPHERE 30 = 8.164090 -:PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL030: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL030: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH030: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -39012,7 +39012,7 @@ -:POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -39021,11 +39021,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA031: TOTAL VALENCE CHARGE INSIDE SPHERE 31 = 8.164087 -:PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL031: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL031: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH031: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -39035,7 +39035,7 @@ -:POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -39044,11 +39044,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA032: TOTAL VALENCE CHARGE INSIDE SPHERE 32 = 8.164090 -:PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL032: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL032: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH032: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -39058,7 +39058,7 @@ -:POS033: ATOM -33 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS033: ATOM -33 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -39067,11 +39067,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA033: TOTAL VALENCE CHARGE INSIDE SPHERE 33 = 6.400319 -:PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL033: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL033: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH033: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -39081,7 +39081,7 @@ -:POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -39090,11 +39090,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA034: TOTAL VALENCE CHARGE INSIDE SPHERE 34 = 6.400321 -:PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL034: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL034: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH034: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -39104,7 +39104,7 @@ -:POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -39113,11 +39113,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA035: TOTAL VALENCE CHARGE INSIDE SPHERE 35 = 6.400319 -:PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL035: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL035: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH035: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -39127,7 +39127,7 @@ -:POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -39136,11 +39136,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA036: TOTAL VALENCE CHARGE INSIDE SPHERE 36 = 6.400321 -:PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL036: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL036: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH036: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -39150,7 +39150,7 @@ -:POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -39159,11 +39159,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA037: TOTAL VALENCE CHARGE INSIDE SPHERE 37 = 6.400319 -:PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL037: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL037: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH037: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -39173,7 +39173,7 @@ -:POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -39182,11 +39182,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA038: TOTAL VALENCE CHARGE INSIDE SPHERE 38 = 6.400321 -:PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL038: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL038: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH038: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -39196,7 +39196,7 @@ -:POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -39205,11 +39205,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA039: TOTAL VALENCE CHARGE INSIDE SPHERE 39 = 6.400319 -:PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL039: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL039: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH039: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -39219,7 +39219,7 @@ -:POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -39228,11 +39228,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA040: TOTAL VALENCE CHARGE INSIDE SPHERE 40 = 6.400321 -:PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL040: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL040: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH040: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -39242,7 +39242,7 @@ -:POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -39251,11 +39251,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA041: TOTAL VALENCE CHARGE INSIDE SPHERE 41 = 6.400754 -:PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL041: 1.8311 4.5646 0.0042 0.0007 1.5216 1.5215 1.5215 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL041: 1.8245 -1.0471 0.0015 -1.6220 0.0006 -1.6980 0.0002 -1.7336 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH041: 0.0066 -0.2235 4.5631 -0.1950 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -39265,7 +39265,7 @@ -:POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -39274,11 +39274,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA042: TOTAL VALENCE CHARGE INSIDE SPHERE 42 = 6.399897 -:PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL042: 1.8311 4.5638 0.0042 0.0007 1.5212 1.5213 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL042: 1.8245 -1.0457 0.0015 -1.6202 0.0006 -1.6966 0.0002 -1.7324 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH042: 0.0066 -0.2233 4.5623 -0.1936 0.0036 -0.2003 0.0004 -0.1868 QXX QXY QYY QZZ UP TO R @@ -39288,7 +39288,7 @@ -:POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -39297,11 +39297,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA043: TOTAL VALENCE CHARGE INSIDE SPHERE 43 = 6.400321 -:PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL043: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL043: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH043: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -39311,7 +39311,7 @@ -:POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -39320,11 +39320,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA044: TOTAL VALENCE CHARGE INSIDE SPHERE 44 = 6.400319 -:PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL044: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL044: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH044: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -39334,7 +39334,7 @@ -:POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -39343,11 +39343,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA045: TOTAL VALENCE CHARGE INSIDE SPHERE 45 = 6.400321 -:PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL045: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL045: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH045: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -39357,7 +39357,7 @@ -:POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -39366,11 +39366,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA046: TOTAL VALENCE CHARGE INSIDE SPHERE 46 = 6.400319 -:PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL046: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL046: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH046: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -39380,7 +39380,7 @@ -:POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -39389,11 +39389,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA047: TOTAL VALENCE CHARGE INSIDE SPHERE 47 = 6.400319 -:PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL047: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL047: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH047: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -39403,7 +39403,7 @@ -:POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -39412,11 +39412,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA048: TOTAL VALENCE CHARGE INSIDE SPHERE 48 = 6.400321 -:PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL048: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL048: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH048: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -39426,7 +39426,7 @@ -:POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -39435,11 +39435,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA049: TOTAL VALENCE CHARGE INSIDE SPHERE 49 = 6.400319 -:PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL049: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL049: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH049: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -39449,7 +39449,7 @@ -:POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -39458,11 +39458,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA050: TOTAL VALENCE CHARGE INSIDE SPHERE 50 = 6.400320 -:PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL050: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL050: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH050: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -39472,7 +39472,7 @@ -:POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -39481,11 +39481,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA051: TOTAL VALENCE CHARGE INSIDE SPHERE 51 = 6.400319 -:PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL051: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL051: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH051: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -39495,7 +39495,7 @@ -:POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -39504,11 +39504,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA052: TOTAL VALENCE CHARGE INSIDE SPHERE 52 = 6.400320 -:PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL052: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL052: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH052: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -39518,7 +39518,7 @@ -:POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -39527,11 +39527,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA053: TOTAL VALENCE CHARGE INSIDE SPHERE 53 = 6.400320 -:PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL053: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL053: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH053: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -39541,7 +39541,7 @@ -:POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -39550,11 +39550,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA054: TOTAL VALENCE CHARGE INSIDE SPHERE 54 = 6.400320 -:PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL054: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL054: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH054: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -39564,7 +39564,7 @@ -:POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -39573,11 +39573,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA055: TOTAL VALENCE CHARGE INSIDE SPHERE 55 = 6.400320 -:PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL055: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL055: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH055: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -39587,7 +39587,7 @@ -:POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -39596,11 +39596,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA056: TOTAL VALENCE CHARGE INSIDE SPHERE 56 = 6.400320 -:PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL056: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL056: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH056: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -39610,7 +39610,7 @@ -:POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -39619,11 +39619,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA057: TOTAL VALENCE CHARGE INSIDE SPHERE 57 = 6.400319 -:PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL057: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL057: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH057: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -39633,7 +39633,7 @@ -:POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -39642,11 +39642,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA058: TOTAL VALENCE CHARGE INSIDE SPHERE 58 = 6.400320 -:PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL058: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL058: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH058: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -39656,7 +39656,7 @@ -:POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -39665,11 +39665,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA059: TOTAL VALENCE CHARGE INSIDE SPHERE 59 = 6.400320 -:PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL059: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL059: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH059: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -39679,7 +39679,7 @@ -:POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -39688,11 +39688,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA060: TOTAL VALENCE CHARGE INSIDE SPHERE 60 = 6.400320 -:PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL060: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL060: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH060: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -39702,7 +39702,7 @@ -:POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -39711,11 +39711,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA061: TOTAL VALENCE CHARGE INSIDE SPHERE 61 = 6.400319 -:PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL061: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL061: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH061: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -39725,7 +39725,7 @@ -:POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -39734,11 +39734,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA062: TOTAL VALENCE CHARGE INSIDE SPHERE 62 = 6.400320 -:PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL062: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL062: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH062: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -39748,7 +39748,7 @@ -:POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -39757,11 +39757,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA063: TOTAL VALENCE CHARGE INSIDE SPHERE 63 = 6.400320 -:PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL063: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL063: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH063: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -39771,7 +39771,7 @@ -:POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -39780,11 +39780,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA064: TOTAL VALENCE CHARGE INSIDE SPHERE 64 = 6.400320 -:PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL064: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL064: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH064: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -40343,7 +40343,7 @@ :RTO063: 63 25.473585 0.000000 3536.577569 3562.051154 :RTO064: 64 25.473585 0.000000 3536.577569 3562.051154 Note: symmetry trapping - + CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9388290 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 @@ -40412,7 +40412,7 @@ :NTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 - + CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9389538 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 @@ -40481,7 +40481,7 @@ :OTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 - + CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 @@ -40550,7 +40550,7 @@ :DIS : CHARGE DISTANCE ( 0.0000000 for atom 48 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.803D-10 0.128D-09 0.166D-09 - + ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * @@ -40560,9 +40560,9 @@ * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** - -:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 7.869E-09 % -:CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 6.600E-10 % + +:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 7.869E-09 % +:CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 6.600E-10 % :INFO : Dynamic rescale 2.297E+01 1.000E-01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Singular value 5.800E+00 Weight 1.000E+00 Projections 6.970E-10 1.023E-09 @@ -40577,7 +40577,7 @@ :DIRP : |BROYD|= 7.483E-09 |PRATT|= 1.281E-09 ANGLE= 6.9 DEGREES :DIRB : |BROYD|= 8.031E-09 |PRATT|= 1.434E-09 ANGLE= 12.3 DEGREES :MIX : MSR1 REGULARIZATION: 1.60E-03 GREED: 0.200 - + CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9389538 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 @@ -40854,9 +40854,9 @@ --------- :NATO : 64 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL - SUBSTANCE: Title + SUBSTANCE: Title - LATTICE = P + LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 @@ -42470,7 +42470,7 @@ :VZERY:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 :VZERX:v0,v0c,v0x -1.12280 -0.47242 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 @@ -42482,7 +42482,7 @@ :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 @@ -42494,7 +42494,7 @@ :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 @@ -42506,7 +42506,7 @@ :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 @@ -42518,7 +42518,7 @@ :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 @@ -42530,7 +42530,7 @@ :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 @@ -42542,7 +42542,7 @@ :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 @@ -42554,7 +42554,7 @@ :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 @@ -42566,7 +42566,7 @@ :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 @@ -42578,7 +42578,7 @@ :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 @@ -42590,7 +42590,7 @@ :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 @@ -42602,7 +42602,7 @@ :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 @@ -42614,7 +42614,7 @@ :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -0.3432 @@ -42626,7 +42626,7 @@ :E1_0013: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -0.3432 @@ -42638,7 +42638,7 @@ :E1_0014: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -0.3432 @@ -42650,7 +42650,7 @@ :E1_0015: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -0.3432 @@ -42662,7 +42662,7 @@ :E1_0016: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -0.3432 @@ -42674,7 +42674,7 @@ :E1_0017: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -0.3432 @@ -42686,7 +42686,7 @@ :E1_0018: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -0.3432 @@ -42698,7 +42698,7 @@ :E1_0019: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -0.3432 @@ -42710,7 +42710,7 @@ :E1_0020: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -0.3432 @@ -42722,7 +42722,7 @@ :E1_0021: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -0.3432 @@ -42734,7 +42734,7 @@ :E1_0022: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -0.3432 @@ -42746,7 +42746,7 @@ :E1_0023: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -0.3432 @@ -42758,7 +42758,7 @@ :E1_0024: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0025: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0025: E( 0)= -0.3432 @@ -42770,7 +42770,7 @@ :E1_0025: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0026: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0026: E( 0)= -0.3432 @@ -42782,7 +42782,7 @@ :E1_0026: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0027: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0027: E( 0)= -0.3432 @@ -42794,7 +42794,7 @@ :E1_0027: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0028: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0028: E( 0)= -0.3432 @@ -42806,7 +42806,7 @@ :E1_0028: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0029: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0029: E( 0)= -0.3432 @@ -42818,7 +42818,7 @@ :E1_0029: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0030: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0030: E( 0)= -0.3432 @@ -42830,7 +42830,7 @@ :E1_0030: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0031: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0031: E( 0)= -0.3432 @@ -42842,7 +42842,7 @@ :E1_0031: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0032: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0032: E( 0)= -0.3432 @@ -42854,7 +42854,7 @@ :E1_0032: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0033: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0033: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -42864,7 +42864,7 @@ :E1_0033: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0034: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0034: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -42874,7 +42874,7 @@ :E1_0034: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0035: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0035: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -42884,7 +42884,7 @@ :E1_0035: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0036: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0036: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -42894,7 +42894,7 @@ :E1_0036: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0037: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0037: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -42904,7 +42904,7 @@ :E1_0037: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0038: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0038: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -42914,7 +42914,7 @@ :E1_0038: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0039: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0039: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -42924,7 +42924,7 @@ :E1_0039: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0040: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0040: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -42934,7 +42934,7 @@ :E1_0040: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0041: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0041: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -42944,7 +42944,7 @@ :E1_0041: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0042: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0042: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -42954,7 +42954,7 @@ :E1_0042: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0043: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0043: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -42964,7 +42964,7 @@ :E1_0043: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0044: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0044: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -42974,7 +42974,7 @@ :E1_0044: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0045: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0045: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -42984,7 +42984,7 @@ :E1_0045: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0046: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0046: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -42994,7 +42994,7 @@ :E1_0046: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0047: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0047: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -43004,7 +43004,7 @@ :E1_0047: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0048: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0048: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -43014,7 +43014,7 @@ :E1_0048: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0049: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0049: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -43024,7 +43024,7 @@ :E1_0049: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0050: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0050: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -43034,7 +43034,7 @@ :E1_0050: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0051: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0051: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -43044,7 +43044,7 @@ :E1_0051: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0052: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0052: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -43054,7 +43054,7 @@ :E1_0052: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0053: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0053: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -43064,7 +43064,7 @@ :E1_0053: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0054: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0054: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -43074,7 +43074,7 @@ :E1_0054: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0055: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0055: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -43084,7 +43084,7 @@ :E1_0055: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0056: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0056: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -43094,7 +43094,7 @@ :E1_0056: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0057: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0057: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -43104,7 +43104,7 @@ :E1_0057: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0058: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0058: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -43114,7 +43114,7 @@ :E1_0058: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0059: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0059: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -43124,7 +43124,7 @@ :E1_0059: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0060: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0060: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -43134,7 +43134,7 @@ :E1_0060: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0061: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0061: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -43144,7 +43144,7 @@ :E1_0061: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0062: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0062: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -43154,7 +43154,7 @@ :E1_0062: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0063: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0063: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -43164,7 +43164,7 @@ :E1_0063: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0064: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0064: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -43175,7 +43175,7 @@ APW+lo K= 0.25000 0.25000 0.25000 1 -:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR: +:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7372878 -3.7372765 -3.7372758 -3.7372676 -3.7371836 :EIG00006: -3.7371683 -3.7371674 -3.7371575 -3.7371555 -3.7371437 @@ -43187,7 +43187,7 @@ :EIG00036: -1.6742400 -1.6740459 -1.6740348 -1.6740174 -1.6740097 :EIG00041: -1.6740092 -1.6740040 -1.6739962 -1.6739890 -1.6739704 :EIG00046: -1.6739016 -1.6738702 -1.6738636 -1.6738329 -1.6738245 - + :EIG00051: -1.6737995 -1.6737935 -1.6737926 -1.6737724 -1.6737611 :EIG00056: -1.6737544 -1.6737443 -1.6737362 -1.6737338 -1.6737189 :EIG00061: -1.6733996 -1.6733975 -1.6733911 -1.6733851 -1.6733834 @@ -43198,7 +43198,7 @@ :EIG00086: -1.6730670 -1.6730601 -1.6730518 -1.6730421 -1.6730201 :EIG00091: -1.6729954 -1.6729891 -1.6729827 -1.6729586 -1.6729491 :EIG00096: -1.6729345 -1.6729283 -1.6729195 -1.6729106 -1.6729060 - + :EIG00101: -1.6728827 -1.6728667 -1.6728664 -1.6728544 -1.6728431 :EIG00106: -1.6728409 -1.6728332 -1.6728315 -1.6728253 -1.6728188 :EIG00111: -1.6728020 -1.6727811 -1.6727784 -1.6727737 -1.6727601 @@ -43209,7 +43209,7 @@ :EIG00136: -1.0475744 -1.0472785 -1.0472206 -1.0471650 -1.0445840 :EIG00141: -1.0444544 -1.0444541 -1.0444540 -1.0444535 -1.0443553 :EIG00146: -1.0436224 -1.0436196 -1.0436068 -1.0417059 -1.0416359 - + :EIG00151: -1.0415922 -1.0412361 -1.0412315 -1.0412132 -1.0405365 :EIG00156: -1.0404482 -1.0404478 -1.0404474 -1.0404472 -1.0403010 :EIG00161: -0.2677522 -0.2677517 -0.2677508 -0.2600603 -0.2512579 @@ -43220,7 +43220,7 @@ :EIG00186: -0.2334501 -0.2334449 -0.2334400 -0.2107905 -0.2107894 :EIG00191: -0.2107651 -0.2107648 -0.2107418 -0.2107410 -0.2067299 :EIG00196: -0.2067094 -0.2066880 -0.2053057 -0.2052875 -0.2052691 - + :EIG00201: -0.1914443 -0.1914421 -0.1914414 -0.1884264 -0.1884107 :EIG00206: -0.1883817 -0.1883813 -0.1883531 -0.1883381 -0.1813555 :EIG00211: -0.1813407 -0.1813059 -0.1813049 -0.1812702 -0.1812581 @@ -43231,7 +43231,7 @@ :EIG00236: -0.1654253 -0.1654120 -0.1654116 -0.1653987 -0.1653257 :EIG00241: -0.1623706 -0.1623689 -0.1623686 -0.1561371 -0.1561349 :EIG00246: -0.1545504 -0.1545196 -0.1544907 -0.1538614 -0.1538001 - + :EIG00251: -0.1537356 -0.1516928 -0.1516609 -0.1516325 -0.1432260 :EIG00256: -0.1432253 0.2633272 0.3358525 0.3358882 0.3359215 :EIG00261: 0.3814145 0.3818962 0.3819301 0.3819668 0.4178963 @@ -43242,7 +43242,7 @@ :EIG00286: 0.4836137 0.4836356 0.4836583 0.4836644 0.4836873 :EIG00291: 0.4837133 0.5115078 0.5115511 0.5115862 0.5288950 :EIG00296: 0.5289142 0.5289475 0.5289522 0.5289875 0.5290070 - + :EIG00301: 0.5470184 0.5470367 0.5470558 0.5567140 0.5567371 :EIG00306: 0.5567642 0.5567692 0.5567957 0.5568197 0.5727397 :EIG00311: 0.5727550 0.5727720 0.5753332 0.5753671 0.5754042 @@ -43253,7 +43253,7 @@ :EIG00336: 0.6123212 0.6123375 0.6330739 0.6330879 0.6330905 :EIG00341: 0.6333773 0.6508243 0.6508341 0.6508384 0.6511946 :EIG00346: 0.6512209 0.6512437 0.6694096 0.6694163 0.6793058 - + :EIG00351: 0.6793327 0.6793634 0.6828986 0.6829019 0.6829040 :EIG00356: 0.6864183 0.6864402 0.7026335 0.7026715 0.7027107 :EIG00361: 0.7173838 0.7174275 0.7174765 0.7269374 0.7269630 @@ -43264,7 +43264,7 @@ :EIG00386: 0.7942015 0.7942335 0.8080888 0.8081058 0.8325783 :EIG00391: 0.8325893 0.8326035 0.8460867 0.8460906 0.8460943 :EIG00396: 0.8607486 0.8607814 0.8608024 0.8608121 0.8608307 - + :EIG00401: 0.8608677 0.8626334 0.8626531 0.8626764 0.8924727 :EIG00406: 0.8924888 0.8925080 0.8928991 0.8929137 0.8929268 :EIG00411: 0.9049397 0.9049472 0.9049593 0.9049648 0.9049761 @@ -43275,7 +43275,7 @@ :EIG00436: 1.0199490 1.0199585 1.0199881 1.0320300 1.0320456 :EIG00441: 1.0320555 1.0320757 1.0320814 1.0320977 1.0352851 :EIG00446: 1.0352920 1.0352968 1.0364512 1.0364575 1.0364637 - + :EIG00451: 1.0373462 1.0373498 1.0373548 1.0555259 1.0555987 :EIG00456: 1.0556712 1.0612678 1.0612728 1.0612935 1.0612957 :EIG00461: 1.0613153 1.0613209 1.0701193 1.0701222 1.0701388 @@ -43286,7 +43286,7 @@ :EIG00486: 1.1318820 1.1318834 1.1493997 1.1494566 1.1494969 :EIG00491: 1.1494983 1.1495378 1.1495949 1.1647833 1.1648013 :EIG00496: 1.1768953 1.1769153 1.1769309 1.1816437 1.1816516 - + :EIG00501: 1.1816844 1.1816876 1.1817193 1.1817252 1.2000369 :EIG00506: 1.2000449 1.2000526 1.2051275 1.2051558 1.2051822 :EIG00511: 1.2150287 1.2160986 1.2161288 1.2161540 1.2182253 @@ -43297,7 +43297,7 @@ :EIG00536: 1.2671363 1.2671444 1.2671614 1.2671636 1.2671840 :EIG00541: 1.2671924 1.2694270 1.2694526 1.2737283 1.2737546 :EIG00546: 1.2737787 1.2764553 1.2765005 1.2765512 1.2867706 - + :EIG00551: 1.2867766 1.2867882 1.3000319 1.3000551 1.3000792 :EIG00556: 1.3375793 1.3376477 1.3376796 1.3376829 1.3377120 :EIG00561: 1.3377822 1.3435104 1.3435167 1.3435663 1.3435720 @@ -43308,7 +43308,7 @@ :EIG00586: 1.4096609 1.4097040 1.4097477 1.4157198 1.4157432 :EIG00591: 1.4157675 1.4225303 1.4225424 1.4225553 1.4388571 :EIG00596: 1.4388858 1.4389121 1.4544866 1.4545020 1.4545144 - + :EIG00601: 1.4580186 1.4580318 1.4580480 1.4636796 1.4636842 :EIG00606: 1.4637134 1.4637159 1.4637468 1.4637545 1.4656301 :EIG00611: 1.4656437 1.4656541 1.4727250 1.4727382 1.4757180 @@ -43319,7 +43319,7 @@ :EIG00636: 1.5597384 1.5597463 1.5597744 1.5598011 1.5662415 :EIG00641: 1.5662579 1.5662741 1.5985870 1.6062136 1.6062392 :EIG00646: 1.6062650 1.6198267 1.6198402 1.6198656 1.6198715 - + :EIG00651: 1.6199103 1.6199249 1.6319166 1.6319538 1.6319975 :EIG00656: 1.6343651 1.6344130 1.6344522 1.6442699 1.6443448 :EIG00661: 1.6443737 1.6443761 1.6444025 1.6444730 1.6484122 @@ -43330,7 +43330,7 @@ :EIG00686: 1.7093784 1.7094185 1.7094360 1.7109265 1.7109414 :EIG00691: 1.7109514 1.7141912 1.7142199 1.7142559 1.7206269 :EIG00696: 1.7206584 1.7206964 1.7399158 1.7399167 1.7399235 - + :EIG00701: 1.7659730 1.7660085 1.7660379 1.7742131 1.7742931 :EIG00706: 1.7743693 1.8064653 1.8064748 1.8064981 1.8065079 :EIG00711: 1.8065297 1.8065370 1.8100991 1.8101280 1.8101599 @@ -43341,7 +43341,7 @@ :EIG00736: 1.8422677 1.8422824 1.8422928 1.8555666 1.8555826 :EIG00741: 1.8556226 1.8556273 1.8556626 1.8556838 1.8671039 :EIG00746: 1.8671369 1.8671613 1.8895437 1.8895621 1.8895799 - + :EIG00751: 1.8952011 1.8952633 1.8952827 1.8952837 1.8953011 :EIG00756: 1.8953632 1.9120982 1.9121437 1.9121974 1.9219579 :EIG00761: 1.9219803 1.9220089 1.9230362 1.9230666 1.9230966 @@ -43352,7 +43352,7 @@ :EIG00786: 1.9651761 1.9651879 1.9652233 1.9652270 1.9652629 :EIG00791: 1.9652736 1.9717973 1.9903507 1.9903676 1.9903864 :EIG00796: 1.9959432 1.9959762 1.9960058 1.9975144 1.9975183 - + :EIG00801: 1.9975225 2.0319257 2.0319294 2.0319407 2.0511352 :EIG00806: 2.0660443 2.0660470 2.0660508 2.0732857 2.0733214 :EIG00811: 2.0733565 2.0733738 2.0734152 2.0734581 2.0735304 @@ -43363,7 +43363,7 @@ :EIG00836: 2.1124854 2.1124875 2.1125030 2.1144362 2.1203370 :EIG00841: 2.1203403 2.1204297 2.1204300 2.1205154 2.1205185 :EIG00846: 2.1219457 2.1219791 2.1220097 2.1343670 2.1343854 - + :EIG00851: 2.1599644 2.1600084 2.1600178 2.1600237 2.1600310 :EIG00856: 2.1600737 2.1623271 2.1623830 2.1624438 2.1726700 :EIG00861: 2.1726828 2.1727138 2.1727831 2.1727940 2.1817422 @@ -43374,7 +43374,7 @@ :EIG00886: 2.2407731 2.2408342 2.2408890 2.2408921 2.2409502 :EIG00891: 2.2410066 2.2482161 2.2482640 2.2483092 2.2601956 :EIG00896: 2.2602299 2.2602552 2.2679076 2.2679525 2.2679942 - + :EIG00901: 2.2730394 2.2730448 2.2731938 2.2732469 2.2732958 :EIG00906: 2.2825840 2.2826048 2.2826267 2.2910114 2.2966067 :EIG00911: 2.2966301 2.2966461 2.2966469 2.2966637 2.2966886 @@ -43385,7 +43385,7 @@ :EIG00936: 2.3757168 2.3775785 2.3787399 2.3787654 2.3787918 :EIG00941: 2.3847844 2.3848006 2.3848029 2.3871028 2.3871080 :EIG00946: 2.3871132 2.3971705 2.3972456 2.3973204 2.4001619 - + :EIG00951: 2.4001756 2.4001798 2.4052184 2.4052630 2.4052969 :EIG00956: 2.4052999 2.4053316 2.4053768 2.4149864 2.4150183 :EIG00961: 2.4150482 2.4219145 2.4219300 2.4237474 2.4237853 @@ -43396,7 +43396,7 @@ :EIG00986: 2.4695558 2.4695881 2.4829090 2.4829510 2.4829847 :EIG00991: 2.4854540 2.4855063 2.4855294 2.4855343 2.4855483 :EIG00996: 2.4856011 2.4888350 2.4888396 2.4888697 2.4888736 - + :EIG01001: 2.4889044 2.4889137 2.4907309 2.4958865 2.4958894 :EIG01006: 2.4959007 2.4993782 2.4994040 2.4994150 ******************************************************** @@ -43432,7 +43432,7 @@ -:POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -43441,11 +43441,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164118 -:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -43455,7 +43455,7 @@ -:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -43464,11 +43464,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164088 -:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -43478,7 +43478,7 @@ -:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -43487,11 +43487,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164088 -:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -43501,7 +43501,7 @@ -:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -43510,11 +43510,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164088 -:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -43524,7 +43524,7 @@ -:POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -43533,11 +43533,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164088 -:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -43547,7 +43547,7 @@ -:POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -43556,11 +43556,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164088 -:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -43570,7 +43570,7 @@ -:POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -43579,11 +43579,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164088 -:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -43593,7 +43593,7 @@ -:POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -43602,11 +43602,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164088 -:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -43616,7 +43616,7 @@ -:POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -43625,11 +43625,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164088 -:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -43639,7 +43639,7 @@ -:POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -43648,11 +43648,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164088 -:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -43662,7 +43662,7 @@ -:POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -43671,11 +43671,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164088 -:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -43685,7 +43685,7 @@ -:POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -43694,11 +43694,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164088 -:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -43708,7 +43708,7 @@ -:POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -43717,11 +43717,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 8.164088 -:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -43731,7 +43731,7 @@ -:POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -43740,11 +43740,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 8.164088 -:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -43754,7 +43754,7 @@ -:POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -43763,11 +43763,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 8.164088 -:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -43777,7 +43777,7 @@ -:POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -43786,11 +43786,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 8.164088 -:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -43800,7 +43800,7 @@ -:POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -43809,11 +43809,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 8.164112 -:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -43823,7 +43823,7 @@ -:POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -43832,11 +43832,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 8.164065 -:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -43846,7 +43846,7 @@ -:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -43855,11 +43855,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 8.164087 -:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -43869,7 +43869,7 @@ -:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -43878,11 +43878,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 8.164090 -:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -43892,7 +43892,7 @@ -:POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -43901,11 +43901,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 8.164112 -:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -43915,7 +43915,7 @@ -:POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -43924,11 +43924,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 8.164065 -:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -43938,7 +43938,7 @@ -:POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -43947,11 +43947,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 8.164087 -:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -43961,7 +43961,7 @@ -:POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -43970,11 +43970,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 8.164090 -:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -43984,7 +43984,7 @@ -:POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -43993,11 +43993,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA025: TOTAL VALENCE CHARGE INSIDE SPHERE 25 = 8.164112 -:PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL025: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL025: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH025: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -44007,7 +44007,7 @@ -:POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -44016,11 +44016,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA026: TOTAL VALENCE CHARGE INSIDE SPHERE 26 = 8.164065 -:PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL026: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL026: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH026: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -44030,7 +44030,7 @@ -:POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -44039,11 +44039,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA027: TOTAL VALENCE CHARGE INSIDE SPHERE 27 = 8.164112 -:PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL027: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL027: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH027: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -44053,7 +44053,7 @@ -:POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -44062,11 +44062,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA028: TOTAL VALENCE CHARGE INSIDE SPHERE 28 = 8.164065 -:PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL028: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL028: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH028: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -44076,7 +44076,7 @@ -:POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -44085,11 +44085,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA029: TOTAL VALENCE CHARGE INSIDE SPHERE 29 = 8.164087 -:PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL029: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL029: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH029: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -44099,7 +44099,7 @@ -:POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -44108,11 +44108,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA030: TOTAL VALENCE CHARGE INSIDE SPHERE 30 = 8.164090 -:PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL030: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL030: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH030: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -44122,7 +44122,7 @@ -:POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -44131,11 +44131,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA031: TOTAL VALENCE CHARGE INSIDE SPHERE 31 = 8.164087 -:PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL031: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL031: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH031: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -44145,7 +44145,7 @@ -:POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -44154,11 +44154,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA032: TOTAL VALENCE CHARGE INSIDE SPHERE 32 = 8.164090 -:PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL032: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL032: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH032: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -44168,7 +44168,7 @@ -:POS033: ATOM -33 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS033: ATOM -33 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -44177,11 +44177,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA033: TOTAL VALENCE CHARGE INSIDE SPHERE 33 = 6.400319 -:PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL033: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL033: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH033: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -44191,7 +44191,7 @@ -:POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -44200,11 +44200,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA034: TOTAL VALENCE CHARGE INSIDE SPHERE 34 = 6.400321 -:PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL034: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL034: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH034: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -44214,7 +44214,7 @@ -:POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -44223,11 +44223,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA035: TOTAL VALENCE CHARGE INSIDE SPHERE 35 = 6.400319 -:PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL035: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL035: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH035: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -44237,7 +44237,7 @@ -:POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -44246,11 +44246,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA036: TOTAL VALENCE CHARGE INSIDE SPHERE 36 = 6.400321 -:PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL036: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL036: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH036: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -44260,7 +44260,7 @@ -:POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -44269,11 +44269,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA037: TOTAL VALENCE CHARGE INSIDE SPHERE 37 = 6.400319 -:PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL037: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL037: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH037: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -44283,7 +44283,7 @@ -:POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -44292,11 +44292,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA038: TOTAL VALENCE CHARGE INSIDE SPHERE 38 = 6.400321 -:PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL038: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL038: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH038: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -44306,7 +44306,7 @@ -:POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -44315,11 +44315,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA039: TOTAL VALENCE CHARGE INSIDE SPHERE 39 = 6.400319 -:PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL039: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL039: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH039: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -44329,7 +44329,7 @@ -:POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -44338,11 +44338,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA040: TOTAL VALENCE CHARGE INSIDE SPHERE 40 = 6.400321 -:PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL040: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL040: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH040: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -44352,7 +44352,7 @@ -:POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -44361,11 +44361,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA041: TOTAL VALENCE CHARGE INSIDE SPHERE 41 = 6.400754 -:PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL041: 1.8311 4.5646 0.0042 0.0007 1.5216 1.5215 1.5215 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL041: 1.8245 -1.0471 0.0015 -1.6220 0.0006 -1.6980 0.0002 -1.7336 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH041: 0.0066 -0.2235 4.5631 -0.1950 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -44375,7 +44375,7 @@ -:POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -44384,11 +44384,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA042: TOTAL VALENCE CHARGE INSIDE SPHERE 42 = 6.399897 -:PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL042: 1.8311 4.5638 0.0042 0.0007 1.5212 1.5213 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL042: 1.8245 -1.0457 0.0015 -1.6202 0.0006 -1.6966 0.0002 -1.7324 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH042: 0.0066 -0.2233 4.5623 -0.1936 0.0036 -0.2003 0.0004 -0.1868 QXX QXY QYY QZZ UP TO R @@ -44398,7 +44398,7 @@ -:POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -44407,11 +44407,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA043: TOTAL VALENCE CHARGE INSIDE SPHERE 43 = 6.400321 -:PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL043: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL043: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH043: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -44421,7 +44421,7 @@ -:POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -44430,11 +44430,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA044: TOTAL VALENCE CHARGE INSIDE SPHERE 44 = 6.400319 -:PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL044: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL044: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH044: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -44444,7 +44444,7 @@ -:POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -44453,11 +44453,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA045: TOTAL VALENCE CHARGE INSIDE SPHERE 45 = 6.400321 -:PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL045: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL045: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH045: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -44467,7 +44467,7 @@ -:POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -44476,11 +44476,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA046: TOTAL VALENCE CHARGE INSIDE SPHERE 46 = 6.400319 -:PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL046: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL046: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH046: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -44490,7 +44490,7 @@ -:POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -44499,11 +44499,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA047: TOTAL VALENCE CHARGE INSIDE SPHERE 47 = 6.400319 -:PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL047: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL047: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH047: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -44513,7 +44513,7 @@ -:POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -44522,11 +44522,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA048: TOTAL VALENCE CHARGE INSIDE SPHERE 48 = 6.400321 -:PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL048: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL048: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH048: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -44536,7 +44536,7 @@ -:POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -44545,11 +44545,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA049: TOTAL VALENCE CHARGE INSIDE SPHERE 49 = 6.400319 -:PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL049: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL049: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH049: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -44559,7 +44559,7 @@ -:POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -44568,11 +44568,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA050: TOTAL VALENCE CHARGE INSIDE SPHERE 50 = 6.400320 -:PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL050: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL050: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH050: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -44582,7 +44582,7 @@ -:POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -44591,11 +44591,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA051: TOTAL VALENCE CHARGE INSIDE SPHERE 51 = 6.400319 -:PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL051: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL051: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH051: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -44605,7 +44605,7 @@ -:POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -44614,11 +44614,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA052: TOTAL VALENCE CHARGE INSIDE SPHERE 52 = 6.400320 -:PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL052: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL052: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH052: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -44628,7 +44628,7 @@ -:POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -44637,11 +44637,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA053: TOTAL VALENCE CHARGE INSIDE SPHERE 53 = 6.400320 -:PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL053: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL053: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH053: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -44651,7 +44651,7 @@ -:POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -44660,11 +44660,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA054: TOTAL VALENCE CHARGE INSIDE SPHERE 54 = 6.400320 -:PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL054: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL054: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH054: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -44674,7 +44674,7 @@ -:POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -44683,11 +44683,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA055: TOTAL VALENCE CHARGE INSIDE SPHERE 55 = 6.400320 -:PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL055: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL055: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH055: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -44697,7 +44697,7 @@ -:POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -44706,11 +44706,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA056: TOTAL VALENCE CHARGE INSIDE SPHERE 56 = 6.400320 -:PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL056: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL056: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH056: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -44720,7 +44720,7 @@ -:POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -44729,11 +44729,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA057: TOTAL VALENCE CHARGE INSIDE SPHERE 57 = 6.400319 -:PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL057: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL057: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH057: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -44743,7 +44743,7 @@ -:POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -44752,11 +44752,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA058: TOTAL VALENCE CHARGE INSIDE SPHERE 58 = 6.400320 -:PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL058: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL058: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH058: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -44766,7 +44766,7 @@ -:POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -44775,11 +44775,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA059: TOTAL VALENCE CHARGE INSIDE SPHERE 59 = 6.400320 -:PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL059: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL059: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH059: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -44789,7 +44789,7 @@ -:POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -44798,11 +44798,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA060: TOTAL VALENCE CHARGE INSIDE SPHERE 60 = 6.400320 -:PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL060: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL060: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH060: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -44812,7 +44812,7 @@ -:POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -44821,11 +44821,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA061: TOTAL VALENCE CHARGE INSIDE SPHERE 61 = 6.400319 -:PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL061: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL061: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH061: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -44835,7 +44835,7 @@ -:POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -44844,11 +44844,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA062: TOTAL VALENCE CHARGE INSIDE SPHERE 62 = 6.400320 -:PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL062: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL062: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH062: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -44858,7 +44858,7 @@ -:POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -44867,11 +44867,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA063: TOTAL VALENCE CHARGE INSIDE SPHERE 63 = 6.400320 -:PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL063: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL063: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH063: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -44881,7 +44881,7 @@ -:POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -44890,11 +44890,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA064: TOTAL VALENCE CHARGE INSIDE SPHERE 64 = 6.400320 -:PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL064: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL064: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH064: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -45453,7 +45453,7 @@ :RTO063: 63 25.473585 0.000000 3536.577569 3562.051154 :RTO064: 64 25.473585 0.000000 3536.577569 3562.051154 Note: symmetry trapping - + CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9388290 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 @@ -45522,7 +45522,7 @@ :NTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 - + CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9389538 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 @@ -45591,7 +45591,7 @@ :OTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 - + CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 @@ -45660,7 +45660,7 @@ :DIS : CHARGE DISTANCE ( 0.0000000 for atom 42 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.146D-10 0.133D-10 0.171D-10 - + ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * @@ -45670,9 +45670,9 @@ * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** - -:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 6.783E-10 % -:CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 1.369E-10 % + +:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 6.783E-10 % +:CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 1.369E-10 % :INFO : Dynamic rescale 2.350E+01 1.000E-01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Singular value 6.125E+00 Weight 1.000E+00 Projections -5.279E-10 3.510E-11 @@ -45688,7 +45688,7 @@ :DIRP : |BROYD|= 2.315E-10 |PRATT|= 8.358E-11 ANGLE= 22.4 DEGREES :DIRB : |BROYD|= 3.198E-10 |PRATT|= 1.293E-10 ANGLE= 22.0 DEGREES :MIX : MSR1 REGULARIZATION: 3.50E-04 GREED: 0.148 - + CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9389538 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 @@ -45965,9 +45965,9 @@ --------- :NATO : 64 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL - SUBSTANCE: Title + SUBSTANCE: Title - LATTICE = P + LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 @@ -47581,7 +47581,7 @@ :VZERY:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 :VZERX:v0,v0c,v0x -1.12280 -0.47242 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 @@ -47593,7 +47593,7 @@ :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 @@ -47605,7 +47605,7 @@ :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 @@ -47617,7 +47617,7 @@ :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 @@ -47629,7 +47629,7 @@ :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 @@ -47641,7 +47641,7 @@ :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 @@ -47653,7 +47653,7 @@ :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 @@ -47665,7 +47665,7 @@ :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 @@ -47677,7 +47677,7 @@ :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 @@ -47689,7 +47689,7 @@ :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 @@ -47701,7 +47701,7 @@ :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 @@ -47713,7 +47713,7 @@ :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 @@ -47725,7 +47725,7 @@ :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -0.3432 @@ -47737,7 +47737,7 @@ :E1_0013: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -0.3432 @@ -47749,7 +47749,7 @@ :E1_0014: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -0.3432 @@ -47761,7 +47761,7 @@ :E1_0015: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -0.3432 @@ -47773,7 +47773,7 @@ :E1_0016: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -0.3432 @@ -47785,7 +47785,7 @@ :E1_0017: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -0.3432 @@ -47797,7 +47797,7 @@ :E1_0018: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -0.3432 @@ -47809,7 +47809,7 @@ :E1_0019: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -0.3432 @@ -47821,7 +47821,7 @@ :E1_0020: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -0.3432 @@ -47833,7 +47833,7 @@ :E1_0021: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -0.3432 @@ -47845,7 +47845,7 @@ :E1_0022: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -0.3432 @@ -47857,7 +47857,7 @@ :E1_0023: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -0.3432 @@ -47869,7 +47869,7 @@ :E1_0024: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0025: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0025: E( 0)= -0.3432 @@ -47881,7 +47881,7 @@ :E1_0025: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0026: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0026: E( 0)= -0.3432 @@ -47893,7 +47893,7 @@ :E1_0026: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0027: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0027: E( 0)= -0.3432 @@ -47905,7 +47905,7 @@ :E1_0027: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0028: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0028: E( 0)= -0.3432 @@ -47917,7 +47917,7 @@ :E1_0028: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0029: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0029: E( 0)= -0.3432 @@ -47929,7 +47929,7 @@ :E1_0029: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0030: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0030: E( 0)= -0.3432 @@ -47941,7 +47941,7 @@ :E1_0030: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0031: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0031: E( 0)= -0.3432 @@ -47953,7 +47953,7 @@ :E1_0031: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0032: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0032: E( 0)= -0.3432 @@ -47965,7 +47965,7 @@ :E1_0032: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0033: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0033: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -47975,7 +47975,7 @@ :E1_0033: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0034: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0034: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -47985,7 +47985,7 @@ :E1_0034: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0035: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0035: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -47995,7 +47995,7 @@ :E1_0035: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0036: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0036: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -48005,7 +48005,7 @@ :E1_0036: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0037: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0037: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -48015,7 +48015,7 @@ :E1_0037: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0038: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0038: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -48025,7 +48025,7 @@ :E1_0038: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0039: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0039: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -48035,7 +48035,7 @@ :E1_0039: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0040: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0040: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -48045,7 +48045,7 @@ :E1_0040: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0041: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0041: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -48055,7 +48055,7 @@ :E1_0041: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0042: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0042: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -48065,7 +48065,7 @@ :E1_0042: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0043: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0043: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -48075,7 +48075,7 @@ :E1_0043: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0044: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0044: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -48085,7 +48085,7 @@ :E1_0044: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0045: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0045: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -48095,7 +48095,7 @@ :E1_0045: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0046: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0046: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -48105,7 +48105,7 @@ :E1_0046: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0047: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0047: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -48115,7 +48115,7 @@ :E1_0047: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0048: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0048: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -48125,7 +48125,7 @@ :E1_0048: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0049: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0049: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -48135,7 +48135,7 @@ :E1_0049: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0050: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0050: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -48145,7 +48145,7 @@ :E1_0050: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0051: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0051: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -48155,7 +48155,7 @@ :E1_0051: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0052: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0052: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -48165,7 +48165,7 @@ :E1_0052: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0053: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0053: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -48175,7 +48175,7 @@ :E1_0053: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0054: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0054: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -48185,7 +48185,7 @@ :E1_0054: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0055: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0055: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -48195,7 +48195,7 @@ :E1_0055: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0056: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0056: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -48205,7 +48205,7 @@ :E1_0056: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0057: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0057: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -48215,7 +48215,7 @@ :E1_0057: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0058: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0058: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -48225,7 +48225,7 @@ :E1_0058: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0059: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0059: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -48235,7 +48235,7 @@ :E1_0059: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0060: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0060: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -48245,7 +48245,7 @@ :E1_0060: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0061: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0061: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -48255,7 +48255,7 @@ :E1_0061: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0062: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0062: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -48265,7 +48265,7 @@ :E1_0062: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0063: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0063: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -48275,7 +48275,7 @@ :E1_0063: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0064: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0064: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -48286,7 +48286,7 @@ APW+lo K= 0.25000 0.25000 0.25000 1 -:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR: +:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7372878 -3.7372765 -3.7372758 -3.7372676 -3.7371836 :EIG00006: -3.7371683 -3.7371674 -3.7371575 -3.7371555 -3.7371437 @@ -48298,7 +48298,7 @@ :EIG00036: -1.6742400 -1.6740459 -1.6740348 -1.6740174 -1.6740097 :EIG00041: -1.6740092 -1.6740040 -1.6739962 -1.6739890 -1.6739704 :EIG00046: -1.6739016 -1.6738702 -1.6738636 -1.6738329 -1.6738245 - + :EIG00051: -1.6737995 -1.6737935 -1.6737926 -1.6737724 -1.6737611 :EIG00056: -1.6737544 -1.6737443 -1.6737362 -1.6737338 -1.6737189 :EIG00061: -1.6733996 -1.6733975 -1.6733911 -1.6733851 -1.6733834 @@ -48309,7 +48309,7 @@ :EIG00086: -1.6730670 -1.6730601 -1.6730518 -1.6730421 -1.6730201 :EIG00091: -1.6729954 -1.6729891 -1.6729827 -1.6729586 -1.6729491 :EIG00096: -1.6729345 -1.6729283 -1.6729195 -1.6729106 -1.6729060 - + :EIG00101: -1.6728827 -1.6728667 -1.6728664 -1.6728544 -1.6728431 :EIG00106: -1.6728409 -1.6728332 -1.6728315 -1.6728253 -1.6728188 :EIG00111: -1.6728020 -1.6727811 -1.6727784 -1.6727737 -1.6727601 @@ -48320,7 +48320,7 @@ :EIG00136: -1.0475744 -1.0472785 -1.0472206 -1.0471650 -1.0445840 :EIG00141: -1.0444544 -1.0444541 -1.0444540 -1.0444535 -1.0443553 :EIG00146: -1.0436224 -1.0436196 -1.0436068 -1.0417059 -1.0416359 - + :EIG00151: -1.0415922 -1.0412361 -1.0412315 -1.0412132 -1.0405365 :EIG00156: -1.0404482 -1.0404478 -1.0404474 -1.0404472 -1.0403010 :EIG00161: -0.2677522 -0.2677517 -0.2677508 -0.2600603 -0.2512579 @@ -48331,7 +48331,7 @@ :EIG00186: -0.2334501 -0.2334449 -0.2334400 -0.2107905 -0.2107894 :EIG00191: -0.2107651 -0.2107648 -0.2107418 -0.2107410 -0.2067299 :EIG00196: -0.2067094 -0.2066880 -0.2053057 -0.2052875 -0.2052691 - + :EIG00201: -0.1914443 -0.1914421 -0.1914414 -0.1884264 -0.1884107 :EIG00206: -0.1883817 -0.1883813 -0.1883531 -0.1883381 -0.1813555 :EIG00211: -0.1813407 -0.1813059 -0.1813049 -0.1812702 -0.1812581 @@ -48342,7 +48342,7 @@ :EIG00236: -0.1654253 -0.1654120 -0.1654116 -0.1653987 -0.1653257 :EIG00241: -0.1623706 -0.1623689 -0.1623686 -0.1561371 -0.1561349 :EIG00246: -0.1545504 -0.1545196 -0.1544907 -0.1538614 -0.1538001 - + :EIG00251: -0.1537356 -0.1516928 -0.1516609 -0.1516325 -0.1432260 :EIG00256: -0.1432253 0.2633272 0.3358525 0.3358882 0.3359215 :EIG00261: 0.3814145 0.3818962 0.3819301 0.3819668 0.4178963 @@ -48353,7 +48353,7 @@ :EIG00286: 0.4836137 0.4836356 0.4836583 0.4836644 0.4836873 :EIG00291: 0.4837133 0.5115078 0.5115511 0.5115862 0.5288950 :EIG00296: 0.5289142 0.5289475 0.5289522 0.5289875 0.5290070 - + :EIG00301: 0.5470184 0.5470367 0.5470558 0.5567140 0.5567371 :EIG00306: 0.5567642 0.5567692 0.5567957 0.5568197 0.5727397 :EIG00311: 0.5727550 0.5727720 0.5753332 0.5753671 0.5754042 @@ -48364,7 +48364,7 @@ :EIG00336: 0.6123212 0.6123375 0.6330739 0.6330879 0.6330905 :EIG00341: 0.6333773 0.6508243 0.6508341 0.6508384 0.6511946 :EIG00346: 0.6512209 0.6512437 0.6694096 0.6694163 0.6793058 - + :EIG00351: 0.6793327 0.6793634 0.6828986 0.6829019 0.6829040 :EIG00356: 0.6864183 0.6864402 0.7026335 0.7026715 0.7027107 :EIG00361: 0.7173838 0.7174275 0.7174765 0.7269374 0.7269630 @@ -48375,7 +48375,7 @@ :EIG00386: 0.7942015 0.7942335 0.8080888 0.8081058 0.8325783 :EIG00391: 0.8325893 0.8326035 0.8460867 0.8460906 0.8460943 :EIG00396: 0.8607486 0.8607814 0.8608024 0.8608121 0.8608307 - + :EIG00401: 0.8608677 0.8626334 0.8626531 0.8626764 0.8924727 :EIG00406: 0.8924888 0.8925080 0.8928991 0.8929137 0.8929268 :EIG00411: 0.9049397 0.9049472 0.9049593 0.9049648 0.9049761 @@ -48386,7 +48386,7 @@ :EIG00436: 1.0199490 1.0199585 1.0199881 1.0320300 1.0320456 :EIG00441: 1.0320555 1.0320757 1.0320814 1.0320977 1.0352851 :EIG00446: 1.0352920 1.0352968 1.0364512 1.0364575 1.0364637 - + :EIG00451: 1.0373462 1.0373498 1.0373548 1.0555259 1.0555987 :EIG00456: 1.0556712 1.0612678 1.0612728 1.0612935 1.0612957 :EIG00461: 1.0613153 1.0613209 1.0701193 1.0701222 1.0701388 @@ -48397,7 +48397,7 @@ :EIG00486: 1.1318820 1.1318834 1.1493997 1.1494566 1.1494969 :EIG00491: 1.1494983 1.1495378 1.1495949 1.1647833 1.1648013 :EIG00496: 1.1768953 1.1769153 1.1769309 1.1816437 1.1816516 - + :EIG00501: 1.1816844 1.1816876 1.1817193 1.1817252 1.2000369 :EIG00506: 1.2000449 1.2000526 1.2051275 1.2051558 1.2051822 :EIG00511: 1.2150287 1.2160986 1.2161288 1.2161540 1.2182253 @@ -48408,7 +48408,7 @@ :EIG00536: 1.2671363 1.2671444 1.2671614 1.2671636 1.2671840 :EIG00541: 1.2671924 1.2694270 1.2694526 1.2737283 1.2737546 :EIG00546: 1.2737787 1.2764553 1.2765005 1.2765512 1.2867706 - + :EIG00551: 1.2867766 1.2867882 1.3000319 1.3000551 1.3000792 :EIG00556: 1.3375793 1.3376477 1.3376796 1.3376829 1.3377120 :EIG00561: 1.3377822 1.3435104 1.3435167 1.3435663 1.3435720 @@ -48419,7 +48419,7 @@ :EIG00586: 1.4096609 1.4097040 1.4097477 1.4157198 1.4157432 :EIG00591: 1.4157675 1.4225303 1.4225424 1.4225553 1.4388571 :EIG00596: 1.4388858 1.4389121 1.4544866 1.4545020 1.4545144 - + :EIG00601: 1.4580186 1.4580318 1.4580480 1.4636796 1.4636842 :EIG00606: 1.4637134 1.4637159 1.4637468 1.4637545 1.4656301 :EIG00611: 1.4656437 1.4656541 1.4727250 1.4727382 1.4757180 @@ -48430,7 +48430,7 @@ :EIG00636: 1.5597384 1.5597463 1.5597744 1.5598011 1.5662415 :EIG00641: 1.5662579 1.5662741 1.5985870 1.6062136 1.6062392 :EIG00646: 1.6062650 1.6198267 1.6198402 1.6198656 1.6198715 - + :EIG00651: 1.6199103 1.6199249 1.6319166 1.6319538 1.6319975 :EIG00656: 1.6343651 1.6344130 1.6344522 1.6442699 1.6443448 :EIG00661: 1.6443737 1.6443761 1.6444025 1.6444730 1.6484122 @@ -48441,7 +48441,7 @@ :EIG00686: 1.7093784 1.7094185 1.7094360 1.7109265 1.7109414 :EIG00691: 1.7109514 1.7141912 1.7142199 1.7142559 1.7206269 :EIG00696: 1.7206584 1.7206964 1.7399158 1.7399167 1.7399235 - + :EIG00701: 1.7659730 1.7660085 1.7660379 1.7742131 1.7742931 :EIG00706: 1.7743693 1.8064653 1.8064748 1.8064981 1.8065079 :EIG00711: 1.8065297 1.8065370 1.8100991 1.8101280 1.8101599 @@ -48452,7 +48452,7 @@ :EIG00736: 1.8422677 1.8422824 1.8422928 1.8555666 1.8555826 :EIG00741: 1.8556226 1.8556273 1.8556626 1.8556838 1.8671039 :EIG00746: 1.8671369 1.8671613 1.8895437 1.8895621 1.8895799 - + :EIG00751: 1.8952011 1.8952633 1.8952827 1.8952837 1.8953011 :EIG00756: 1.8953632 1.9120982 1.9121437 1.9121974 1.9219579 :EIG00761: 1.9219803 1.9220089 1.9230362 1.9230666 1.9230966 @@ -48463,7 +48463,7 @@ :EIG00786: 1.9651761 1.9651879 1.9652233 1.9652270 1.9652629 :EIG00791: 1.9652736 1.9717973 1.9903507 1.9903676 1.9903864 :EIG00796: 1.9959432 1.9959762 1.9960058 1.9975144 1.9975183 - + :EIG00801: 1.9975225 2.0319257 2.0319294 2.0319407 2.0511352 :EIG00806: 2.0660443 2.0660470 2.0660508 2.0732857 2.0733214 :EIG00811: 2.0733565 2.0733738 2.0734152 2.0734581 2.0735304 @@ -48474,7 +48474,7 @@ :EIG00836: 2.1124854 2.1124875 2.1125030 2.1144362 2.1203370 :EIG00841: 2.1203403 2.1204297 2.1204300 2.1205154 2.1205185 :EIG00846: 2.1219457 2.1219791 2.1220097 2.1343670 2.1343854 - + :EIG00851: 2.1599644 2.1600084 2.1600178 2.1600237 2.1600310 :EIG00856: 2.1600737 2.1623271 2.1623830 2.1624438 2.1726700 :EIG00861: 2.1726828 2.1727138 2.1727831 2.1727940 2.1817422 @@ -48485,7 +48485,7 @@ :EIG00886: 2.2407731 2.2408342 2.2408890 2.2408921 2.2409502 :EIG00891: 2.2410066 2.2482161 2.2482640 2.2483092 2.2601956 :EIG00896: 2.2602299 2.2602552 2.2679076 2.2679525 2.2679942 - + :EIG00901: 2.2730394 2.2730448 2.2731938 2.2732469 2.2732958 :EIG00906: 2.2825840 2.2826048 2.2826267 2.2910114 2.2966067 :EIG00911: 2.2966301 2.2966461 2.2966469 2.2966637 2.2966886 @@ -48496,7 +48496,7 @@ :EIG00936: 2.3757168 2.3775785 2.3787399 2.3787654 2.3787918 :EIG00941: 2.3847844 2.3848006 2.3848029 2.3871028 2.3871080 :EIG00946: 2.3871132 2.3971705 2.3972456 2.3973204 2.4001619 - + :EIG00951: 2.4001756 2.4001798 2.4052184 2.4052630 2.4052969 :EIG00956: 2.4052999 2.4053316 2.4053768 2.4149864 2.4150183 :EIG00961: 2.4150482 2.4219145 2.4219300 2.4237474 2.4237853 @@ -48507,7 +48507,7 @@ :EIG00986: 2.4695558 2.4695881 2.4829090 2.4829510 2.4829847 :EIG00991: 2.4854540 2.4855063 2.4855294 2.4855343 2.4855483 :EIG00996: 2.4856011 2.4888350 2.4888396 2.4888697 2.4888736 - + :EIG01001: 2.4889044 2.4889137 2.4907309 2.4958865 2.4958894 :EIG01006: 2.4959007 2.4993782 2.4994040 2.4994150 ******************************************************** @@ -48543,7 +48543,7 @@ -:POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -48552,11 +48552,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164118 -:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -48566,7 +48566,7 @@ -:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -48575,11 +48575,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164088 -:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -48589,7 +48589,7 @@ -:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -48598,11 +48598,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164088 -:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -48612,7 +48612,7 @@ -:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -48621,11 +48621,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164088 -:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -48635,7 +48635,7 @@ -:POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -48644,11 +48644,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164088 -:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -48658,7 +48658,7 @@ -:POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -48667,11 +48667,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164088 -:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -48681,7 +48681,7 @@ -:POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -48690,11 +48690,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164088 -:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -48704,7 +48704,7 @@ -:POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -48713,11 +48713,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164088 -:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -48727,7 +48727,7 @@ -:POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -48736,11 +48736,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164088 -:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -48750,7 +48750,7 @@ -:POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -48759,11 +48759,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164088 -:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -48773,7 +48773,7 @@ -:POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -48782,11 +48782,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164088 -:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -48796,7 +48796,7 @@ -:POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -48805,11 +48805,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164088 -:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -48819,7 +48819,7 @@ -:POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -48828,11 +48828,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 8.164088 -:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -48842,7 +48842,7 @@ -:POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -48851,11 +48851,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 8.164088 -:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -48865,7 +48865,7 @@ -:POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -48874,11 +48874,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 8.164088 -:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -48888,7 +48888,7 @@ -:POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -48897,11 +48897,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 8.164088 -:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -48911,7 +48911,7 @@ -:POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -48920,11 +48920,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 8.164112 -:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -48934,7 +48934,7 @@ -:POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -48943,11 +48943,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 8.164065 -:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -48957,7 +48957,7 @@ -:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -48966,11 +48966,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 8.164087 -:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -48980,7 +48980,7 @@ -:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -48989,11 +48989,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 8.164090 -:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -49003,7 +49003,7 @@ -:POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49012,11 +49012,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 8.164112 -:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -49026,7 +49026,7 @@ -:POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49035,11 +49035,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 8.164065 -:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -49049,7 +49049,7 @@ -:POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49058,11 +49058,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 8.164087 -:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -49072,7 +49072,7 @@ -:POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49081,11 +49081,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 8.164090 -:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -49095,7 +49095,7 @@ -:POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49104,11 +49104,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA025: TOTAL VALENCE CHARGE INSIDE SPHERE 25 = 8.164112 -:PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL025: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL025: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH025: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -49118,7 +49118,7 @@ -:POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49127,11 +49127,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA026: TOTAL VALENCE CHARGE INSIDE SPHERE 26 = 8.164065 -:PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL026: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL026: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH026: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -49141,7 +49141,7 @@ -:POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49150,11 +49150,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA027: TOTAL VALENCE CHARGE INSIDE SPHERE 27 = 8.164112 -:PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL027: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL027: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH027: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -49164,7 +49164,7 @@ -:POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49173,11 +49173,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA028: TOTAL VALENCE CHARGE INSIDE SPHERE 28 = 8.164065 -:PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL028: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL028: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH028: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -49187,7 +49187,7 @@ -:POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49196,11 +49196,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA029: TOTAL VALENCE CHARGE INSIDE SPHERE 29 = 8.164087 -:PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL029: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL029: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH029: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -49210,7 +49210,7 @@ -:POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49219,11 +49219,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA030: TOTAL VALENCE CHARGE INSIDE SPHERE 30 = 8.164090 -:PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL030: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL030: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH030: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -49233,7 +49233,7 @@ -:POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49242,11 +49242,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA031: TOTAL VALENCE CHARGE INSIDE SPHERE 31 = 8.164087 -:PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL031: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL031: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH031: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -49256,7 +49256,7 @@ -:POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49265,11 +49265,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA032: TOTAL VALENCE CHARGE INSIDE SPHERE 32 = 8.164090 -:PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL032: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL032: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH032: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -49279,7 +49279,7 @@ -:POS033: ATOM -33 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS033: ATOM -33 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49288,11 +49288,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA033: TOTAL VALENCE CHARGE INSIDE SPHERE 33 = 6.400319 -:PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL033: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL033: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH033: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -49302,7 +49302,7 @@ -:POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49311,11 +49311,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA034: TOTAL VALENCE CHARGE INSIDE SPHERE 34 = 6.400321 -:PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL034: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL034: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH034: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -49325,7 +49325,7 @@ -:POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49334,11 +49334,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA035: TOTAL VALENCE CHARGE INSIDE SPHERE 35 = 6.400319 -:PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL035: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL035: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH035: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -49348,7 +49348,7 @@ -:POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49357,11 +49357,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA036: TOTAL VALENCE CHARGE INSIDE SPHERE 36 = 6.400321 -:PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL036: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL036: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH036: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -49371,7 +49371,7 @@ -:POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49380,11 +49380,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA037: TOTAL VALENCE CHARGE INSIDE SPHERE 37 = 6.400319 -:PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL037: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL037: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH037: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -49394,7 +49394,7 @@ -:POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49403,11 +49403,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA038: TOTAL VALENCE CHARGE INSIDE SPHERE 38 = 6.400321 -:PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL038: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL038: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH038: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -49417,7 +49417,7 @@ -:POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49426,11 +49426,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA039: TOTAL VALENCE CHARGE INSIDE SPHERE 39 = 6.400319 -:PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL039: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL039: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH039: 0.0066 -0.2235 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -49440,7 +49440,7 @@ -:POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49449,11 +49449,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA040: TOTAL VALENCE CHARGE INSIDE SPHERE 40 = 6.400321 -:PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL040: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL040: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH040: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -49463,7 +49463,7 @@ -:POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49472,11 +49472,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA041: TOTAL VALENCE CHARGE INSIDE SPHERE 41 = 6.400754 -:PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL041: 1.8311 4.5646 0.0042 0.0007 1.5216 1.5215 1.5215 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL041: 1.8245 -1.0471 0.0015 -1.6220 0.0006 -1.6980 0.0002 -1.7336 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH041: 0.0066 -0.2235 4.5631 -0.1950 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -49486,7 +49486,7 @@ -:POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49495,11 +49495,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA042: TOTAL VALENCE CHARGE INSIDE SPHERE 42 = 6.399897 -:PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL042: 1.8311 4.5638 0.0042 0.0007 1.5212 1.5213 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL042: 1.8245 -1.0457 0.0015 -1.6202 0.0006 -1.6966 0.0002 -1.7324 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH042: 0.0066 -0.2233 4.5623 -0.1936 0.0036 -0.2003 0.0004 -0.1868 QXX QXY QYY QZZ UP TO R @@ -49509,7 +49509,7 @@ -:POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49518,11 +49518,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA043: TOTAL VALENCE CHARGE INSIDE SPHERE 43 = 6.400321 -:PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL043: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL043: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH043: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -49532,7 +49532,7 @@ -:POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49541,11 +49541,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA044: TOTAL VALENCE CHARGE INSIDE SPHERE 44 = 6.400319 -:PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL044: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL044: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH044: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -49555,7 +49555,7 @@ -:POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49564,11 +49564,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA045: TOTAL VALENCE CHARGE INSIDE SPHERE 45 = 6.400321 -:PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL045: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL045: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH045: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -49578,7 +49578,7 @@ -:POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49587,11 +49587,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA046: TOTAL VALENCE CHARGE INSIDE SPHERE 46 = 6.400319 -:PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL046: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL046: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH046: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -49601,7 +49601,7 @@ -:POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49610,11 +49610,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA047: TOTAL VALENCE CHARGE INSIDE SPHERE 47 = 6.400319 -:PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL047: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL047: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH047: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -49624,7 +49624,7 @@ -:POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49633,11 +49633,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA048: TOTAL VALENCE CHARGE INSIDE SPHERE 48 = 6.400321 -:PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL048: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL048: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH048: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -49647,7 +49647,7 @@ -:POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49656,11 +49656,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA049: TOTAL VALENCE CHARGE INSIDE SPHERE 49 = 6.400319 -:PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL049: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL049: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH049: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -49670,7 +49670,7 @@ -:POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49679,11 +49679,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA050: TOTAL VALENCE CHARGE INSIDE SPHERE 50 = 6.400320 -:PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL050: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL050: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH050: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -49693,7 +49693,7 @@ -:POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49702,11 +49702,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA051: TOTAL VALENCE CHARGE INSIDE SPHERE 51 = 6.400319 -:PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL051: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL051: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH051: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -49716,7 +49716,7 @@ -:POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49725,11 +49725,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA052: TOTAL VALENCE CHARGE INSIDE SPHERE 52 = 6.400320 -:PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL052: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL052: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH052: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -49739,7 +49739,7 @@ -:POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49748,11 +49748,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA053: TOTAL VALENCE CHARGE INSIDE SPHERE 53 = 6.400320 -:PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL053: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL053: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH053: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -49762,7 +49762,7 @@ -:POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49771,11 +49771,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA054: TOTAL VALENCE CHARGE INSIDE SPHERE 54 = 6.400320 -:PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL054: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL054: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH054: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -49785,7 +49785,7 @@ -:POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49794,11 +49794,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA055: TOTAL VALENCE CHARGE INSIDE SPHERE 55 = 6.400320 -:PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL055: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL055: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH055: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -49808,7 +49808,7 @@ -:POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49817,11 +49817,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA056: TOTAL VALENCE CHARGE INSIDE SPHERE 56 = 6.400320 -:PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL056: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL056: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH056: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -49831,7 +49831,7 @@ -:POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49840,11 +49840,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA057: TOTAL VALENCE CHARGE INSIDE SPHERE 57 = 6.400319 -:PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL057: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL057: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH057: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -49854,7 +49854,7 @@ -:POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49863,11 +49863,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA058: TOTAL VALENCE CHARGE INSIDE SPHERE 58 = 6.400320 -:PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL058: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL058: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH058: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -49877,7 +49877,7 @@ -:POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49886,11 +49886,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA059: TOTAL VALENCE CHARGE INSIDE SPHERE 59 = 6.400320 -:PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL059: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL059: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH059: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -49900,7 +49900,7 @@ -:POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49909,11 +49909,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA060: TOTAL VALENCE CHARGE INSIDE SPHERE 60 = 6.400320 -:PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL060: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL060: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH060: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -49923,7 +49923,7 @@ -:POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49932,11 +49932,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA061: TOTAL VALENCE CHARGE INSIDE SPHERE 61 = 6.400319 -:PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL061: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL061: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH061: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -49946,7 +49946,7 @@ -:POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49955,11 +49955,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA062: TOTAL VALENCE CHARGE INSIDE SPHERE 62 = 6.400320 -:PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL062: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL062: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH062: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -49969,7 +49969,7 @@ -:POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -49978,11 +49978,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA063: TOTAL VALENCE CHARGE INSIDE SPHERE 63 = 6.400320 -:PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL063: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL063: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH063: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -49992,7 +49992,7 @@ -:POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -50001,11 +50001,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA064: TOTAL VALENCE CHARGE INSIDE SPHERE 64 = 6.400320 -:PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL064: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL064: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH064: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -50756,7 +50756,7 @@ :RTO063: 63 25.473585 0.000000 3536.577569 3562.051154 :RTO064: 64 25.473585 0.000000 3536.577569 3562.051154 Note: symmetry trapping - + CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9388290 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 @@ -50825,7 +50825,7 @@ :NTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 - + CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9389538 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 @@ -50894,7 +50894,7 @@ :OTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003185 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 - + CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 @@ -50963,7 +50963,7 @@ :DIS : CHARGE DISTANCE ( 0.0000000 for atom 42 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.443D-11 0.616D-11 0.842D-11 - + ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * @@ -50973,9 +50973,9 @@ * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** - -:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 2.820E-10 % -:CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 7.700E-11 % + +:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 2.820E-10 % +:CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 7.700E-11 % :INFO : Dynamic rescale 2.495E+01 1.000E-01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Singular value 6.039E+00 Weight 1.000E+00 Projections 9.147E-11 5.527E-11 @@ -50991,7 +50991,7 @@ :DIRP : |BROYD|= 2.166E-10 |PRATT|= 2.879E-11 ANGLE= 32.0 DEGREES :DIRB : |BROYD|= 2.340E-10 |PRATT|= 5.202E-11 ANGLE= 47.1 DEGREES :MIX : MSR1 REGULARIZATION: 3.50E-04 GREED: 0.115 - + CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9389538 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641176 diff --git a/example/NaCl-wien2k-P1/NaCl-002.scf b/example/NaCl-wien2k-P1/NaCl-002.scf index 3730a56c..bb28f6ce 100644 --- a/example/NaCl-wien2k-P1/NaCl-002.scf +++ b/example/NaCl-wien2k-P1/NaCl-002.scf @@ -9,9 +9,9 @@ --------- :NATO : 64 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL - SUBSTANCE: Title + SUBSTANCE: Title - LATTICE = P + LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 @@ -1625,7 +1625,7 @@ :VZERY:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 :VZERX:v0,v0c,v0x -1.12294 -0.47255 -0.65039 v5,v5c,v5x -1.12269 -0.47230 -0.65038 - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 @@ -1637,7 +1637,7 @@ :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 @@ -1649,7 +1649,7 @@ :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 @@ -1661,7 +1661,7 @@ :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 @@ -1673,7 +1673,7 @@ :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 @@ -1685,7 +1685,7 @@ :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 @@ -1697,7 +1697,7 @@ :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 @@ -1709,7 +1709,7 @@ :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 @@ -1721,7 +1721,7 @@ :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 @@ -1733,7 +1733,7 @@ :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 @@ -1745,7 +1745,7 @@ :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 @@ -1757,7 +1757,7 @@ :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 @@ -1769,7 +1769,7 @@ :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -0.3432 @@ -1781,7 +1781,7 @@ :E1_0013: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -0.3432 @@ -1793,7 +1793,7 @@ :E1_0014: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -0.3432 @@ -1805,7 +1805,7 @@ :E1_0015: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -0.3432 @@ -1817,7 +1817,7 @@ :E1_0016: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -0.3432 @@ -1829,7 +1829,7 @@ :E1_0017: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -0.3432 @@ -1841,7 +1841,7 @@ :E1_0018: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -0.3432 @@ -1853,7 +1853,7 @@ :E1_0019: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -0.3432 @@ -1865,7 +1865,7 @@ :E1_0020: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -0.3432 @@ -1877,7 +1877,7 @@ :E1_0021: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -0.3432 @@ -1889,7 +1889,7 @@ :E1_0022: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -0.3432 @@ -1901,7 +1901,7 @@ :E1_0023: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -0.3432 @@ -1913,7 +1913,7 @@ :E1_0024: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0025: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0025: E( 0)= -0.3432 @@ -1925,7 +1925,7 @@ :E1_0025: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0026: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0026: E( 0)= -0.3432 @@ -1937,7 +1937,7 @@ :E1_0026: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0027: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0027: E( 0)= -0.3432 @@ -1949,7 +1949,7 @@ :E1_0027: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0028: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0028: E( 0)= -0.3432 @@ -1961,7 +1961,7 @@ :E1_0028: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0029: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0029: E( 0)= -0.3432 @@ -1973,7 +1973,7 @@ :E1_0029: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0030: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0030: E( 0)= -0.3432 @@ -1985,7 +1985,7 @@ :E1_0030: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0031: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0031: E( 0)= -0.3432 @@ -1997,7 +1997,7 @@ :E1_0031: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0032: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0032: E( 0)= -0.3432 @@ -2009,7 +2009,7 @@ :E1_0032: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0033: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0033: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2019,7 +2019,7 @@ :E1_0033: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0034: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0034: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2029,7 +2029,7 @@ :E1_0034: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0035: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0035: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2039,7 +2039,7 @@ :E1_0035: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0036: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0036: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2049,7 +2049,7 @@ :E1_0036: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0037: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0037: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2059,7 +2059,7 @@ :E1_0037: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0038: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0038: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2069,7 +2069,7 @@ :E1_0038: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0039: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0039: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2079,7 +2079,7 @@ :E1_0039: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0040: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0040: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2089,7 +2089,7 @@ :E1_0040: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0041: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0041: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2099,7 +2099,7 @@ :E1_0041: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0042: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0042: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2109,7 +2109,7 @@ :E1_0042: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0043: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0043: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2119,7 +2119,7 @@ :E1_0043: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0044: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0044: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2129,7 +2129,7 @@ :E1_0044: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0045: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0045: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2139,7 +2139,7 @@ :E1_0045: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0046: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0046: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2149,7 +2149,7 @@ :E1_0046: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0047: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0047: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2159,7 +2159,7 @@ :E1_0047: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0048: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0048: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2169,7 +2169,7 @@ :E1_0048: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0049: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0049: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2179,7 +2179,7 @@ :E1_0049: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0050: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0050: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2189,7 +2189,7 @@ :E1_0050: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0051: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0051: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2199,7 +2199,7 @@ :E1_0051: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0052: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0052: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2209,7 +2209,7 @@ :E1_0052: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0053: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0053: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2219,7 +2219,7 @@ :E1_0053: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0054: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0054: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2229,7 +2229,7 @@ :E1_0054: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0055: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0055: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2239,7 +2239,7 @@ :E1_0055: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0056: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0056: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2249,7 +2249,7 @@ :E1_0056: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0057: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0057: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2259,7 +2259,7 @@ :E1_0057: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0058: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0058: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2269,7 +2269,7 @@ :E1_0058: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0059: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0059: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2279,7 +2279,7 @@ :E1_0059: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0060: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0060: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2289,7 +2289,7 @@ :E1_0060: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0061: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0061: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2299,7 +2299,7 @@ :E1_0061: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0062: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0062: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2309,7 +2309,7 @@ :E1_0062: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0063: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0063: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2319,7 +2319,7 @@ :E1_0063: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0064: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0064: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2330,7 +2330,7 @@ APW+lo K= 0.25000 0.25000 0.25000 1 -:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR: +:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7377066 -3.7372281 -3.7372202 -3.7372094 -3.7372065 :EIG00006: -3.7372041 -3.7372007 -3.7371632 -3.7371541 -3.7371451 @@ -2342,7 +2342,7 @@ :EIG00036: -1.6742822 -1.6741153 -1.6741116 -1.6740847 -1.6740224 :EIG00041: -1.6739991 -1.6739990 -1.6739960 -1.6739804 -1.6739528 :EIG00046: -1.6739298 -1.6738929 -1.6738635 -1.6738427 -1.6738350 - + :EIG00051: -1.6737983 -1.6737914 -1.6737888 -1.6737607 -1.6737564 :EIG00056: -1.6737546 -1.6737407 -1.6737356 -1.6736980 -1.6736890 :EIG00061: -1.6734587 -1.6734541 -1.6734172 -1.6733831 -1.6733813 @@ -2353,7 +2353,7 @@ :EIG00086: -1.6730629 -1.6730540 -1.6730507 -1.6730271 -1.6730069 :EIG00091: -1.6729942 -1.6729857 -1.6729798 -1.6729646 -1.6729489 :EIG00096: -1.6729381 -1.6729223 -1.6729141 -1.6729038 -1.6729007 - + :EIG00101: -1.6728850 -1.6728618 -1.6728598 -1.6728509 -1.6728430 :EIG00106: -1.6728377 -1.6728334 -1.6728233 -1.6728159 -1.6728105 :EIG00111: -1.6728009 -1.6727755 -1.6727639 -1.6727628 -1.6727613 @@ -2364,7 +2364,7 @@ :EIG00136: -1.0475662 -1.0472416 -1.0472229 -1.0471987 -1.0445172 :EIG00141: -1.0444686 -1.0444552 -1.0444542 -1.0444411 -1.0444075 :EIG00146: -1.0436240 -1.0436171 -1.0436041 -1.0416613 -1.0416410 - + :EIG00151: -1.0416114 -1.0412440 -1.0412336 -1.0412256 -1.0404934 :EIG00156: -1.0404495 -1.0404460 -1.0404450 -1.0404418 -1.0403831 :EIG00161: -0.2677582 -0.2677508 -0.2677442 -0.2600595 -0.2512590 @@ -2375,7 +2375,7 @@ :EIG00186: -0.2334478 -0.2334451 -0.2334428 -0.2108016 -0.2107974 :EIG00191: -0.2107659 -0.2107645 -0.2107332 -0.2107287 -0.2067346 :EIG00196: -0.2067081 -0.2066818 -0.2053051 -0.2052889 -0.2052723 - + :EIG00201: -0.1914626 -0.1914428 -0.1914212 -0.1884397 -0.1884050 :EIG00206: -0.1883820 -0.1883811 -0.1883584 -0.1883240 -0.1813375 :EIG00211: -0.1813230 -0.1813059 -0.1813051 -0.1812883 -0.1812742 @@ -2386,7 +2386,7 @@ :EIG00236: -0.1654459 -0.1654123 -0.1654118 -0.1653740 -0.1653683 :EIG00241: -0.1623704 -0.1623695 -0.1623689 -0.1561356 -0.1561342 :EIG00246: -0.1545365 -0.1545208 -0.1545055 -0.1538413 -0.1537993 - + :EIG00251: -0.1537571 -0.1516783 -0.1516631 -0.1516471 -0.1432267 :EIG00256: -0.1432256 0.2633264 0.3358106 0.3358876 0.3359611 :EIG00261: 0.3814027 0.3818630 0.3819298 0.3820090 0.4178938 @@ -2397,7 +2397,7 @@ :EIG00286: 0.4835420 0.4836437 0.4836579 0.4836682 0.4836786 :EIG00291: 0.4837835 0.5115172 0.5115501 0.5115770 0.5288372 :EIG00296: 0.5288480 0.5289492 0.5289508 0.5290518 0.5290633 - + :EIG00301: 0.5469825 0.5470362 0.5470903 0.5566457 0.5566884 :EIG00306: 0.5567650 0.5567672 0.5568426 0.5568891 0.5727009 :EIG00311: 0.5727544 0.5728065 0.5753406 0.5753716 0.5753963 @@ -2408,7 +2408,7 @@ :EIG00336: 0.6123224 0.6123386 0.6330627 0.6330899 0.6331060 :EIG00341: 0.6333714 0.6507939 0.6508282 0.6508421 0.6512180 :EIG00346: 0.6512236 0.6512524 0.6694107 0.6694168 0.6793156 - + :EIG00351: 0.6793321 0.6793546 0.6829002 0.6829026 0.6829043 :EIG00356: 0.6864183 0.6864401 0.7026560 0.7026721 0.7026879 :EIG00361: 0.7174207 0.7174324 0.7174330 0.7268802 0.7269553 @@ -2419,7 +2419,7 @@ :EIG00386: 0.7942015 0.7942439 0.8080888 0.8081057 0.8325247 :EIG00391: 0.8325881 0.8326571 0.8460818 0.8460893 0.8460989 :EIG00396: 0.8606459 0.8607608 0.8608050 0.8608097 0.8608470 - + :EIG00401: 0.8609638 0.8626326 0.8626567 0.8626824 0.8924146 :EIG00406: 0.8924815 0.8925250 0.8929064 0.8929183 0.8929561 :EIG00411: 0.9048911 0.9048970 0.9049588 0.9049663 0.9050265 @@ -2430,7 +2430,7 @@ :EIG00436: 1.0199396 1.0199651 1.0199820 1.0319207 1.0319922 :EIG00441: 1.0320500 1.0320649 1.0321351 1.0321985 1.0352502 :EIG00446: 1.0352880 1.0353372 1.0364323 1.0364567 1.0364869 - + :EIG00451: 1.0373277 1.0373542 1.0373782 1.0555934 1.0555957 :EIG00456: 1.0555988 1.0612115 1.0612321 1.0612942 1.0612975 :EIG00461: 1.0613608 1.0613763 1.0701210 1.0701230 1.0701395 @@ -2441,7 +2441,7 @@ :EIG00486: 1.1318745 1.1319058 1.1494237 1.1494617 1.1494955 :EIG00491: 1.1494977 1.1495323 1.1495683 1.1647815 1.1647996 :EIG00496: 1.1768357 1.1769155 1.1769745 1.1815378 1.1816149 - + :EIG00501: 1.1816841 1.1816873 1.1817564 1.1818442 1.1999938 :EIG00506: 1.2000466 1.2000948 1.2051129 1.2051545 1.2051979 :EIG00511: 1.2150284 1.2161137 1.2161239 1.2161343 1.2182182 @@ -2452,7 +2452,7 @@ :EIG00536: 1.2670674 1.2670979 1.2671597 1.2671691 1.2672268 :EIG00541: 1.2672583 1.2694279 1.2694566 1.2737203 1.2737564 :EIG00546: 1.2737877 1.2764847 1.2765103 1.2765240 1.2867059 - + :EIG00551: 1.2867829 1.2868532 1.2999952 1.3000544 1.3001175 :EIG00556: 1.3375526 1.3376629 1.3376750 1.3376805 1.3376983 :EIG00561: 1.3378058 1.3435128 1.3435195 1.3435656 1.3435704 @@ -2463,7 +2463,7 @@ :EIG00586: 1.4096467 1.4097047 1.4097607 1.4156837 1.4157444 :EIG00591: 1.4158076 1.4225058 1.4225398 1.4225798 1.4388780 :EIG00596: 1.4388854 1.4388887 1.4544631 1.4544946 1.4545383 - + :EIG00601: 1.4580264 1.4580328 1.4580391 1.4636043 1.4636320 :EIG00606: 1.4637138 1.4637162 1.4637848 1.4638226 1.4655568 :EIG00611: 1.4656454 1.4657393 1.4727256 1.4727405 1.4757190 @@ -2474,7 +2474,7 @@ :EIG00636: 1.5597375 1.5597475 1.5598035 1.5598717 1.5662340 :EIG00641: 1.5662586 1.5662827 1.5985874 1.6061937 1.6062374 :EIG00646: 1.6062854 1.6197665 1.6198264 1.6198684 1.6198777 - + :EIG00651: 1.6199201 1.6199741 1.6319278 1.6319522 1.6319791 :EIG00656: 1.6343431 1.6344164 1.6344725 1.6442243 1.6443307 :EIG00661: 1.6443721 1.6443759 1.6444147 1.6445186 1.6484238 @@ -2485,7 +2485,7 @@ :EIG00686: 1.7093801 1.7094418 1.7094682 1.7108720 1.7109364 :EIG00691: 1.7110105 1.7142003 1.7142299 1.7142482 1.7206444 :EIG00696: 1.7206626 1.7206821 1.7398382 1.7399198 1.7399984 - + :EIG00701: 1.7659360 1.7660106 1.7660701 1.7742856 1.7742924 :EIG00706: 1.7742986 1.8064336 1.8064511 1.8064968 1.8065058 :EIG00711: 1.8065461 1.8065678 1.8101192 1.8101322 1.8101411 @@ -2496,7 +2496,7 @@ :EIG00736: 1.8422772 1.8422800 1.8422829 1.8555328 1.8555933 :EIG00741: 1.8556214 1.8556275 1.8556560 1.8557132 1.8670952 :EIG00746: 1.8671401 1.8671700 1.8895388 1.8895616 1.8895781 - + :EIG00751: 1.8952171 1.8952416 1.8952816 1.8952831 1.8953252 :EIG00756: 1.8953464 1.9121321 1.9121505 1.9121508 1.9219690 :EIG00761: 1.9219709 1.9220015 1.9230618 1.9230657 1.9230681 @@ -2507,7 +2507,7 @@ :EIG00786: 1.9651245 1.9651487 1.9652244 1.9652248 1.9653014 :EIG00791: 1.9653296 1.9717965 1.9903261 1.9903668 1.9904109 :EIG00796: 1.9959125 1.9959755 1.9960102 1.9974697 1.9975489 - + :EIG00801: 1.9975703 2.0318318 2.0319358 2.0320277 2.0511353 :EIG00806: 2.0660059 2.0660460 2.0660842 2.0732672 2.0733081 :EIG00811: 2.0733616 2.0733732 2.0734121 2.0734509 2.0735420 @@ -2518,7 +2518,7 @@ :EIG00836: 2.1124511 2.1124937 2.1125278 2.1144365 2.1203172 :EIG00841: 2.1203819 2.1204275 2.1204294 2.1204722 2.1204958 :EIG00846: 2.1219086 2.1219822 2.1220820 2.1343693 2.1343873 - + :EIG00851: 2.1599294 2.1599996 2.1600161 2.1600215 2.1600413 :EIG00856: 2.1600954 2.1623489 2.1623827 2.1624310 2.1725910 :EIG00861: 2.1726802 2.1727138 2.1727860 2.1728731 2.1817188 @@ -2529,7 +2529,7 @@ :EIG00886: 2.2408058 2.2408602 2.2408894 2.2408949 2.2409201 :EIG00891: 2.2409724 2.2482285 2.2482637 2.2483013 2.2601683 :EIG00896: 2.2602304 2.2602787 2.2679405 2.2679461 2.2679560 - + :EIG00901: 2.2729759 2.2730172 2.2732084 2.2732710 2.2733495 :EIG00906: 2.2825473 2.2826064 2.2826665 2.2910114 2.2965813 :EIG00911: 2.2966031 2.2966436 2.2966457 2.2966855 2.2967119 @@ -2540,7 +2540,7 @@ :EIG00936: 2.3757162 2.3775664 2.3787189 2.3787626 2.3788226 :EIG00941: 2.3847516 2.3847888 2.3848328 2.3871013 2.3871140 :EIG00946: 2.3871242 2.3972387 2.3972433 2.3972511 2.4000543 - + :EIG00951: 2.4001818 2.4003002 2.4052351 2.4052608 2.4052969 :EIG00956: 2.4052988 2.4053346 2.4053660 2.4150101 2.4150164 :EIG00961: 2.4150226 2.4219089 2.4219296 2.4237725 2.4237869 @@ -2551,7 +2551,7 @@ :EIG00986: 2.4695376 2.4695857 2.4829282 2.4829461 2.4829632 :EIG00991: 2.4854756 2.4855026 2.4855262 2.4855373 2.4855485 :EIG00996: 2.4855783 2.4888320 2.4888486 2.4888705 2.4888722 - + :EIG01001: 2.4888952 2.4889083 2.4907368 2.4958620 2.4958913 :EIG01006: 2.4959163 2.4993666 2.4993971 2.4994309 ******************************************************** @@ -2587,7 +2587,7 @@ -:POS001: ATOM -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS001: ATOM -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -2596,11 +2596,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164093 -:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -2610,7 +2610,7 @@ -:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -2619,11 +2619,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164083 -:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -2633,7 +2633,7 @@ -:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -2642,11 +2642,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164093 -:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -2656,7 +2656,7 @@ -:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -2665,11 +2665,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164083 -:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -2679,7 +2679,7 @@ -:POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -2688,11 +2688,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164093 -:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -2702,7 +2702,7 @@ -:POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -2711,11 +2711,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164083 -:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -2725,7 +2725,7 @@ -:POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -2734,11 +2734,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164093 -:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -2748,7 +2748,7 @@ -:POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -2757,11 +2757,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164083 -:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -2771,7 +2771,7 @@ -:POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -2780,11 +2780,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.163249 -:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0681 6.0464 0.0379 0.0086 2.0152 2.0156 2.0156 0.0152 0.0152 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7323 5.9709 -1.6729 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0663 -0.2368 0.0756 -0.2039 0.0348 -0.1849 0.0076 -0.1812 QXX QXY QYY QZZ UP TO R @@ -2794,7 +2794,7 @@ -:POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -2803,11 +2803,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164962 -:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0686 6.0471 0.0383 0.0087 2.0159 2.0156 2.0156 0.0153 0.0154 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7311 5.9709 -1.6717 0.0031 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0667 -0.2368 0.0762 -0.2037 0.0352 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -2817,7 +2817,7 @@ -:POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -2826,11 +2826,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164082 -:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1848 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -2840,7 +2840,7 @@ -:POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -2849,11 +2849,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164095 -:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0433 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1846 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -2863,7 +2863,7 @@ -:POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -2872,11 +2872,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 8.164082 -:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1848 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -2886,7 +2886,7 @@ -:POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -2895,11 +2895,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 8.164095 -:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0433 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1846 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -2909,7 +2909,7 @@ -:POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -2918,11 +2918,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 8.164087 -:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -2932,7 +2932,7 @@ -:POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -2941,11 +2941,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 8.164090 -:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -2955,7 +2955,7 @@ -:POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -2964,11 +2964,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 8.164087 -:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -2978,7 +2978,7 @@ -:POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -2987,11 +2987,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 8.164088 -:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -3001,7 +3001,7 @@ -:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3010,11 +3010,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 8.164087 -:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -3024,7 +3024,7 @@ -:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3033,11 +3033,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 8.164088 -:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -3047,7 +3047,7 @@ -:POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3056,11 +3056,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 8.164088 -:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -3070,7 +3070,7 @@ -:POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3079,11 +3079,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 8.164088 -:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -3093,7 +3093,7 @@ -:POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3102,11 +3102,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 8.164088 -:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -3116,7 +3116,7 @@ -:POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3125,11 +3125,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 8.164088 -:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -3139,7 +3139,7 @@ -:POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3148,11 +3148,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA025: TOTAL VALENCE CHARGE INSIDE SPHERE 25 = 8.164087 -:PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL025: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL025: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH025: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -3162,7 +3162,7 @@ -:POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3171,11 +3171,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA026: TOTAL VALENCE CHARGE INSIDE SPHERE 26 = 8.164088 -:PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL026: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL026: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH026: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -3185,7 +3185,7 @@ -:POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3194,11 +3194,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA027: TOTAL VALENCE CHARGE INSIDE SPHERE 27 = 8.164088 -:PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL027: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL027: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH027: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -3208,7 +3208,7 @@ -:POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3217,11 +3217,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA028: TOTAL VALENCE CHARGE INSIDE SPHERE 28 = 8.164088 -:PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL028: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL028: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH028: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -3231,7 +3231,7 @@ -:POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3240,11 +3240,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA029: TOTAL VALENCE CHARGE INSIDE SPHERE 29 = 8.164087 -:PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL029: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL029: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH029: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -3254,7 +3254,7 @@ -:POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3263,11 +3263,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA030: TOTAL VALENCE CHARGE INSIDE SPHERE 30 = 8.164088 -:PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL030: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL030: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH030: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -3277,7 +3277,7 @@ -:POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3286,11 +3286,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA031: TOTAL VALENCE CHARGE INSIDE SPHERE 31 = 8.164088 -:PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL031: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL031: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH031: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -3300,7 +3300,7 @@ -:POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3309,11 +3309,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA032: TOTAL VALENCE CHARGE INSIDE SPHERE 32 = 8.164088 -:PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL032: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL032: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH032: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -3323,7 +3323,7 @@ -:POS033: ATOM -33 POSITION = 0.25093 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS033: ATOM -33 POSITION = 0.25093 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3332,11 +3332,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA033: TOTAL VALENCE CHARGE INSIDE SPHERE 33 = 6.400329 -:PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL033: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL033: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH033: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3346,7 +3346,7 @@ -:POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3355,11 +3355,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA034: TOTAL VALENCE CHARGE INSIDE SPHERE 34 = 6.400319 -:PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL034: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL034: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH034: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3369,7 +3369,7 @@ -:POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3378,11 +3378,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA035: TOTAL VALENCE CHARGE INSIDE SPHERE 35 = 6.400320 -:PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL035: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL035: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH035: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3392,7 +3392,7 @@ -:POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3401,11 +3401,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA036: TOTAL VALENCE CHARGE INSIDE SPHERE 36 = 6.400320 -:PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL036: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL036: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH036: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3415,7 +3415,7 @@ -:POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3424,11 +3424,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA037: TOTAL VALENCE CHARGE INSIDE SPHERE 37 = 6.400320 -:PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL037: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL037: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH037: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3438,7 +3438,7 @@ -:POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3447,11 +3447,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA038: TOTAL VALENCE CHARGE INSIDE SPHERE 38 = 6.400320 -:PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL038: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL038: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH038: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3461,7 +3461,7 @@ -:POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3470,11 +3470,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA039: TOTAL VALENCE CHARGE INSIDE SPHERE 39 = 6.400320 -:PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL039: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL039: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH039: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3484,7 +3484,7 @@ -:POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3493,11 +3493,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA040: TOTAL VALENCE CHARGE INSIDE SPHERE 40 = 6.400320 -:PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL040: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL040: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH040: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3507,7 +3507,7 @@ -:POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3516,11 +3516,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA041: TOTAL VALENCE CHARGE INSIDE SPHERE 41 = 6.400320 -:PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL041: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL041: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH041: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3530,7 +3530,7 @@ -:POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3539,11 +3539,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA042: TOTAL VALENCE CHARGE INSIDE SPHERE 42 = 6.400320 -:PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL042: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL042: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH042: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3553,7 +3553,7 @@ -:POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3562,11 +3562,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA043: TOTAL VALENCE CHARGE INSIDE SPHERE 43 = 6.400320 -:PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL043: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL043: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH043: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3576,7 +3576,7 @@ -:POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3585,11 +3585,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA044: TOTAL VALENCE CHARGE INSIDE SPHERE 44 = 6.400320 -:PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL044: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL044: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH044: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3599,7 +3599,7 @@ -:POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3608,11 +3608,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA045: TOTAL VALENCE CHARGE INSIDE SPHERE 45 = 6.400320 -:PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL045: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL045: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH045: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3622,7 +3622,7 @@ -:POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3631,11 +3631,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA046: TOTAL VALENCE CHARGE INSIDE SPHERE 46 = 6.400320 -:PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL046: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL046: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH046: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3645,7 +3645,7 @@ -:POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3654,11 +3654,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA047: TOTAL VALENCE CHARGE INSIDE SPHERE 47 = 6.400320 -:PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL047: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL047: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH047: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3668,7 +3668,7 @@ -:POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3677,11 +3677,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA048: TOTAL VALENCE CHARGE INSIDE SPHERE 48 = 6.400320 -:PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL048: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL048: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH048: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3691,7 +3691,7 @@ -:POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3700,11 +3700,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA049: TOTAL VALENCE CHARGE INSIDE SPHERE 49 = 6.400295 -:PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL049: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL049: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH049: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -3714,7 +3714,7 @@ -:POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3723,11 +3723,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA050: TOTAL VALENCE CHARGE INSIDE SPHERE 50 = 6.400344 -:PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL050: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL050: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH050: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3737,7 +3737,7 @@ -:POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3746,11 +3746,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA051: TOTAL VALENCE CHARGE INSIDE SPHERE 51 = 6.400320 -:PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL051: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL051: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH051: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -3760,7 +3760,7 @@ -:POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3769,11 +3769,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA052: TOTAL VALENCE CHARGE INSIDE SPHERE 52 = 6.400320 -:PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL052: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL052: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH052: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3783,7 +3783,7 @@ -:POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3792,11 +3792,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA053: TOTAL VALENCE CHARGE INSIDE SPHERE 53 = 6.400295 -:PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL053: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL053: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH053: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -3806,7 +3806,7 @@ -:POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3815,11 +3815,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA054: TOTAL VALENCE CHARGE INSIDE SPHERE 54 = 6.400344 -:PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL054: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL054: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH054: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3829,7 +3829,7 @@ -:POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3838,11 +3838,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA055: TOTAL VALENCE CHARGE INSIDE SPHERE 55 = 6.400320 -:PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL055: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL055: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH055: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -3852,7 +3852,7 @@ -:POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3861,11 +3861,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA056: TOTAL VALENCE CHARGE INSIDE SPHERE 56 = 6.400320 -:PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL056: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL056: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH056: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3875,7 +3875,7 @@ -:POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3884,11 +3884,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA057: TOTAL VALENCE CHARGE INSIDE SPHERE 57 = 6.400295 -:PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL057: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5213 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL057: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH057: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -3898,7 +3898,7 @@ -:POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3907,11 +3907,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA058: TOTAL VALENCE CHARGE INSIDE SPHERE 58 = 6.400344 -:PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL058: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5215 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL058: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH058: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3921,7 +3921,7 @@ -:POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3930,11 +3930,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA059: TOTAL VALENCE CHARGE INSIDE SPHERE 59 = 6.400295 -:PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL059: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5213 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL059: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH059: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -3944,7 +3944,7 @@ -:POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3953,11 +3953,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA060: TOTAL VALENCE CHARGE INSIDE SPHERE 60 = 6.400344 -:PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL060: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5215 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL060: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH060: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3967,7 +3967,7 @@ -:POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3976,11 +3976,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA061: TOTAL VALENCE CHARGE INSIDE SPHERE 61 = 6.400320 -:PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL061: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL061: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH061: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -3990,7 +3990,7 @@ -:POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -3999,11 +3999,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA062: TOTAL VALENCE CHARGE INSIDE SPHERE 62 = 6.400320 -:PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL062: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL062: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH062: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -4013,7 +4013,7 @@ -:POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -4022,11 +4022,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA063: TOTAL VALENCE CHARGE INSIDE SPHERE 63 = 6.400320 -:PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL063: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL063: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH063: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -4036,7 +4036,7 @@ -:POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -4045,11 +4045,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA064: TOTAL VALENCE CHARGE INSIDE SPHERE 64 = 6.400320 -:PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL064: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL064: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH064: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -4608,7 +4608,7 @@ :RTO063: 63 25.473582 0.000000 3536.577563 3562.051145 :RTO064: 64 25.473591 0.000000 3536.577575 3562.051165 Note: symmetry trapping - + CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9388389 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640935 @@ -4677,7 +4677,7 @@ :NTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003180 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 - + CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9389635 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640935 @@ -4746,7 +4746,7 @@ :OTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003180 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 - + CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 @@ -4815,7 +4815,7 @@ :DIS : CHARGE DISTANCE ( 0.0000000 for atom 6 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.232D-09 0.218D-09 0.276D-09 - + ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * @@ -4825,11 +4825,11 @@ * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** - -:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 2.053E-08 % -:CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 1.478E-09 % + +:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 2.053E-08 % +:CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 1.478E-09 % :MIX : PRATT REGULARIZATION: 3.50E-04 GREED: 0.035 - + CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9389635 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640935 @@ -5106,9 +5106,9 @@ --------- :NATO : 64 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL - SUBSTANCE: Title + SUBSTANCE: Title - LATTICE = P + LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 @@ -6722,7 +6722,7 @@ :VZERY:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 :VZERX:v0,v0c,v0x -1.12294 -0.47255 -0.65039 v5,v5c,v5x -1.12269 -0.47230 -0.65038 - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 @@ -6734,7 +6734,7 @@ :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 @@ -6746,7 +6746,7 @@ :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 @@ -6758,7 +6758,7 @@ :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 @@ -6770,7 +6770,7 @@ :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 @@ -6782,7 +6782,7 @@ :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 @@ -6794,7 +6794,7 @@ :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 @@ -6806,7 +6806,7 @@ :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 @@ -6818,7 +6818,7 @@ :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 @@ -6830,7 +6830,7 @@ :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 @@ -6842,7 +6842,7 @@ :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 @@ -6854,7 +6854,7 @@ :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 @@ -6866,7 +6866,7 @@ :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -0.3432 @@ -6878,7 +6878,7 @@ :E1_0013: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -0.3432 @@ -6890,7 +6890,7 @@ :E1_0014: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -0.3432 @@ -6902,7 +6902,7 @@ :E1_0015: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -0.3432 @@ -6914,7 +6914,7 @@ :E1_0016: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -0.3432 @@ -6926,7 +6926,7 @@ :E1_0017: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -0.3432 @@ -6938,7 +6938,7 @@ :E1_0018: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -0.3432 @@ -6950,7 +6950,7 @@ :E1_0019: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -0.3432 @@ -6962,7 +6962,7 @@ :E1_0020: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -0.3432 @@ -6974,7 +6974,7 @@ :E1_0021: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -0.3432 @@ -6986,7 +6986,7 @@ :E1_0022: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -0.3432 @@ -6998,7 +6998,7 @@ :E1_0023: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -0.3432 @@ -7010,7 +7010,7 @@ :E1_0024: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0025: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0025: E( 0)= -0.3432 @@ -7022,7 +7022,7 @@ :E1_0025: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0026: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0026: E( 0)= -0.3432 @@ -7034,7 +7034,7 @@ :E1_0026: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0027: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0027: E( 0)= -0.3432 @@ -7046,7 +7046,7 @@ :E1_0027: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0028: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0028: E( 0)= -0.3432 @@ -7058,7 +7058,7 @@ :E1_0028: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0029: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0029: E( 0)= -0.3432 @@ -7070,7 +7070,7 @@ :E1_0029: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0030: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0030: E( 0)= -0.3432 @@ -7082,7 +7082,7 @@ :E1_0030: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0031: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0031: E( 0)= -0.3432 @@ -7094,7 +7094,7 @@ :E1_0031: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0032: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0032: E( 0)= -0.3432 @@ -7106,7 +7106,7 @@ :E1_0032: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0033: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0033: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7116,7 +7116,7 @@ :E1_0033: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0034: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0034: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7126,7 +7126,7 @@ :E1_0034: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0035: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0035: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7136,7 +7136,7 @@ :E1_0035: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0036: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0036: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7146,7 +7146,7 @@ :E1_0036: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0037: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0037: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7156,7 +7156,7 @@ :E1_0037: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0038: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0038: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7166,7 +7166,7 @@ :E1_0038: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0039: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0039: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7176,7 +7176,7 @@ :E1_0039: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0040: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0040: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7186,7 +7186,7 @@ :E1_0040: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0041: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0041: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7196,7 +7196,7 @@ :E1_0041: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0042: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0042: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7206,7 +7206,7 @@ :E1_0042: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0043: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0043: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7216,7 +7216,7 @@ :E1_0043: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0044: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0044: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7226,7 +7226,7 @@ :E1_0044: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0045: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0045: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7236,7 +7236,7 @@ :E1_0045: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0046: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0046: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7246,7 +7246,7 @@ :E1_0046: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0047: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0047: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7256,7 +7256,7 @@ :E1_0047: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0048: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0048: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7266,7 +7266,7 @@ :E1_0048: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0049: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0049: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7276,7 +7276,7 @@ :E1_0049: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0050: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0050: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7286,7 +7286,7 @@ :E1_0050: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0051: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0051: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7296,7 +7296,7 @@ :E1_0051: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0052: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0052: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7306,7 +7306,7 @@ :E1_0052: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0053: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0053: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7316,7 +7316,7 @@ :E1_0053: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0054: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0054: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7326,7 +7326,7 @@ :E1_0054: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0055: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0055: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7336,7 +7336,7 @@ :E1_0055: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0056: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0056: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7346,7 +7346,7 @@ :E1_0056: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0057: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0057: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7356,7 +7356,7 @@ :E1_0057: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0058: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0058: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7366,7 +7366,7 @@ :E1_0058: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0059: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0059: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7376,7 +7376,7 @@ :E1_0059: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0060: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0060: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7386,7 +7386,7 @@ :E1_0060: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0061: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0061: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7396,7 +7396,7 @@ :E1_0061: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0062: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0062: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7406,7 +7406,7 @@ :E1_0062: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0063: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0063: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7416,7 +7416,7 @@ :E1_0063: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0064: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0064: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7427,7 +7427,7 @@ APW+lo K= 0.25000 0.25000 0.25000 1 -:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR: +:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7377066 -3.7372281 -3.7372202 -3.7372094 -3.7372065 :EIG00006: -3.7372041 -3.7372007 -3.7371632 -3.7371541 -3.7371451 @@ -7439,7 +7439,7 @@ :EIG00036: -1.6742822 -1.6741153 -1.6741116 -1.6740847 -1.6740224 :EIG00041: -1.6739991 -1.6739990 -1.6739960 -1.6739804 -1.6739528 :EIG00046: -1.6739298 -1.6738929 -1.6738635 -1.6738427 -1.6738350 - + :EIG00051: -1.6737983 -1.6737914 -1.6737888 -1.6737607 -1.6737564 :EIG00056: -1.6737546 -1.6737407 -1.6737356 -1.6736980 -1.6736890 :EIG00061: -1.6734587 -1.6734541 -1.6734172 -1.6733831 -1.6733813 @@ -7450,7 +7450,7 @@ :EIG00086: -1.6730629 -1.6730540 -1.6730507 -1.6730271 -1.6730069 :EIG00091: -1.6729942 -1.6729857 -1.6729798 -1.6729646 -1.6729489 :EIG00096: -1.6729381 -1.6729223 -1.6729141 -1.6729038 -1.6729007 - + :EIG00101: -1.6728850 -1.6728618 -1.6728598 -1.6728509 -1.6728430 :EIG00106: -1.6728377 -1.6728334 -1.6728233 -1.6728159 -1.6728105 :EIG00111: -1.6728009 -1.6727755 -1.6727639 -1.6727628 -1.6727613 @@ -7461,7 +7461,7 @@ :EIG00136: -1.0475662 -1.0472416 -1.0472229 -1.0471987 -1.0445172 :EIG00141: -1.0444686 -1.0444552 -1.0444542 -1.0444411 -1.0444075 :EIG00146: -1.0436240 -1.0436171 -1.0436041 -1.0416613 -1.0416410 - + :EIG00151: -1.0416114 -1.0412440 -1.0412336 -1.0412256 -1.0404934 :EIG00156: -1.0404495 -1.0404460 -1.0404450 -1.0404418 -1.0403831 :EIG00161: -0.2677582 -0.2677508 -0.2677442 -0.2600595 -0.2512590 @@ -7472,7 +7472,7 @@ :EIG00186: -0.2334478 -0.2334451 -0.2334428 -0.2108016 -0.2107974 :EIG00191: -0.2107659 -0.2107645 -0.2107332 -0.2107287 -0.2067346 :EIG00196: -0.2067081 -0.2066818 -0.2053051 -0.2052889 -0.2052723 - + :EIG00201: -0.1914626 -0.1914428 -0.1914212 -0.1884397 -0.1884050 :EIG00206: -0.1883820 -0.1883811 -0.1883584 -0.1883240 -0.1813375 :EIG00211: -0.1813230 -0.1813059 -0.1813051 -0.1812883 -0.1812742 @@ -7483,7 +7483,7 @@ :EIG00236: -0.1654459 -0.1654123 -0.1654118 -0.1653740 -0.1653683 :EIG00241: -0.1623704 -0.1623695 -0.1623689 -0.1561356 -0.1561342 :EIG00246: -0.1545365 -0.1545208 -0.1545055 -0.1538413 -0.1537993 - + :EIG00251: -0.1537571 -0.1516783 -0.1516631 -0.1516471 -0.1432267 :EIG00256: -0.1432256 0.2633264 0.3358106 0.3358876 0.3359611 :EIG00261: 0.3814027 0.3818630 0.3819298 0.3820090 0.4178938 @@ -7494,7 +7494,7 @@ :EIG00286: 0.4835420 0.4836437 0.4836579 0.4836682 0.4836786 :EIG00291: 0.4837835 0.5115172 0.5115501 0.5115770 0.5288372 :EIG00296: 0.5288480 0.5289492 0.5289508 0.5290518 0.5290633 - + :EIG00301: 0.5469825 0.5470362 0.5470903 0.5566457 0.5566884 :EIG00306: 0.5567650 0.5567672 0.5568426 0.5568891 0.5727009 :EIG00311: 0.5727544 0.5728065 0.5753406 0.5753716 0.5753963 @@ -7505,7 +7505,7 @@ :EIG00336: 0.6123224 0.6123386 0.6330627 0.6330899 0.6331060 :EIG00341: 0.6333714 0.6507939 0.6508282 0.6508421 0.6512180 :EIG00346: 0.6512236 0.6512524 0.6694107 0.6694168 0.6793156 - + :EIG00351: 0.6793321 0.6793546 0.6829002 0.6829026 0.6829043 :EIG00356: 0.6864183 0.6864401 0.7026560 0.7026721 0.7026879 :EIG00361: 0.7174207 0.7174324 0.7174330 0.7268802 0.7269553 @@ -7516,7 +7516,7 @@ :EIG00386: 0.7942015 0.7942439 0.8080888 0.8081057 0.8325247 :EIG00391: 0.8325881 0.8326571 0.8460818 0.8460893 0.8460989 :EIG00396: 0.8606459 0.8607608 0.8608050 0.8608097 0.8608470 - + :EIG00401: 0.8609638 0.8626326 0.8626567 0.8626824 0.8924146 :EIG00406: 0.8924815 0.8925250 0.8929064 0.8929183 0.8929561 :EIG00411: 0.9048911 0.9048970 0.9049588 0.9049663 0.9050265 @@ -7527,7 +7527,7 @@ :EIG00436: 1.0199396 1.0199651 1.0199820 1.0319207 1.0319922 :EIG00441: 1.0320500 1.0320649 1.0321351 1.0321985 1.0352502 :EIG00446: 1.0352880 1.0353372 1.0364323 1.0364567 1.0364869 - + :EIG00451: 1.0373277 1.0373542 1.0373782 1.0555934 1.0555957 :EIG00456: 1.0555988 1.0612115 1.0612321 1.0612942 1.0612975 :EIG00461: 1.0613608 1.0613763 1.0701210 1.0701230 1.0701395 @@ -7538,7 +7538,7 @@ :EIG00486: 1.1318745 1.1319058 1.1494237 1.1494617 1.1494955 :EIG00491: 1.1494977 1.1495323 1.1495683 1.1647815 1.1647996 :EIG00496: 1.1768357 1.1769155 1.1769745 1.1815378 1.1816149 - + :EIG00501: 1.1816841 1.1816873 1.1817564 1.1818442 1.1999938 :EIG00506: 1.2000466 1.2000948 1.2051129 1.2051545 1.2051979 :EIG00511: 1.2150284 1.2161137 1.2161239 1.2161343 1.2182182 @@ -7549,7 +7549,7 @@ :EIG00536: 1.2670674 1.2670979 1.2671597 1.2671691 1.2672268 :EIG00541: 1.2672583 1.2694279 1.2694566 1.2737203 1.2737564 :EIG00546: 1.2737877 1.2764847 1.2765103 1.2765240 1.2867059 - + :EIG00551: 1.2867829 1.2868532 1.2999952 1.3000544 1.3001175 :EIG00556: 1.3375526 1.3376629 1.3376750 1.3376805 1.3376983 :EIG00561: 1.3378058 1.3435128 1.3435195 1.3435656 1.3435704 @@ -7560,7 +7560,7 @@ :EIG00586: 1.4096467 1.4097047 1.4097607 1.4156837 1.4157444 :EIG00591: 1.4158076 1.4225058 1.4225398 1.4225798 1.4388780 :EIG00596: 1.4388854 1.4388887 1.4544631 1.4544946 1.4545383 - + :EIG00601: 1.4580264 1.4580328 1.4580391 1.4636043 1.4636320 :EIG00606: 1.4637138 1.4637162 1.4637848 1.4638226 1.4655568 :EIG00611: 1.4656454 1.4657393 1.4727256 1.4727405 1.4757190 @@ -7571,7 +7571,7 @@ :EIG00636: 1.5597375 1.5597475 1.5598035 1.5598717 1.5662340 :EIG00641: 1.5662586 1.5662827 1.5985874 1.6061937 1.6062374 :EIG00646: 1.6062854 1.6197665 1.6198264 1.6198684 1.6198777 - + :EIG00651: 1.6199201 1.6199741 1.6319278 1.6319522 1.6319791 :EIG00656: 1.6343431 1.6344164 1.6344725 1.6442243 1.6443307 :EIG00661: 1.6443721 1.6443759 1.6444147 1.6445186 1.6484238 @@ -7582,7 +7582,7 @@ :EIG00686: 1.7093801 1.7094418 1.7094682 1.7108720 1.7109364 :EIG00691: 1.7110105 1.7142003 1.7142299 1.7142482 1.7206444 :EIG00696: 1.7206626 1.7206821 1.7398382 1.7399198 1.7399984 - + :EIG00701: 1.7659360 1.7660106 1.7660701 1.7742856 1.7742924 :EIG00706: 1.7742986 1.8064336 1.8064511 1.8064968 1.8065058 :EIG00711: 1.8065461 1.8065678 1.8101192 1.8101322 1.8101411 @@ -7593,7 +7593,7 @@ :EIG00736: 1.8422772 1.8422800 1.8422829 1.8555328 1.8555933 :EIG00741: 1.8556214 1.8556275 1.8556560 1.8557132 1.8670952 :EIG00746: 1.8671401 1.8671700 1.8895388 1.8895616 1.8895781 - + :EIG00751: 1.8952171 1.8952416 1.8952816 1.8952831 1.8953252 :EIG00756: 1.8953464 1.9121321 1.9121505 1.9121508 1.9219690 :EIG00761: 1.9219709 1.9220015 1.9230618 1.9230657 1.9230681 @@ -7604,7 +7604,7 @@ :EIG00786: 1.9651245 1.9651487 1.9652244 1.9652248 1.9653014 :EIG00791: 1.9653296 1.9717965 1.9903261 1.9903668 1.9904109 :EIG00796: 1.9959125 1.9959755 1.9960102 1.9974697 1.9975489 - + :EIG00801: 1.9975703 2.0318318 2.0319358 2.0320277 2.0511353 :EIG00806: 2.0660059 2.0660460 2.0660842 2.0732672 2.0733081 :EIG00811: 2.0733616 2.0733732 2.0734121 2.0734509 2.0735420 @@ -7615,7 +7615,7 @@ :EIG00836: 2.1124511 2.1124937 2.1125278 2.1144365 2.1203172 :EIG00841: 2.1203819 2.1204275 2.1204294 2.1204722 2.1204958 :EIG00846: 2.1219086 2.1219822 2.1220820 2.1343693 2.1343873 - + :EIG00851: 2.1599294 2.1599996 2.1600161 2.1600215 2.1600413 :EIG00856: 2.1600954 2.1623489 2.1623827 2.1624310 2.1725910 :EIG00861: 2.1726802 2.1727138 2.1727860 2.1728731 2.1817188 @@ -7626,7 +7626,7 @@ :EIG00886: 2.2408058 2.2408602 2.2408894 2.2408949 2.2409201 :EIG00891: 2.2409724 2.2482285 2.2482637 2.2483013 2.2601683 :EIG00896: 2.2602304 2.2602787 2.2679405 2.2679461 2.2679560 - + :EIG00901: 2.2729759 2.2730172 2.2732084 2.2732710 2.2733495 :EIG00906: 2.2825473 2.2826064 2.2826665 2.2910114 2.2965813 :EIG00911: 2.2966031 2.2966436 2.2966457 2.2966855 2.2967119 @@ -7637,7 +7637,7 @@ :EIG00936: 2.3757162 2.3775664 2.3787189 2.3787626 2.3788226 :EIG00941: 2.3847516 2.3847888 2.3848328 2.3871013 2.3871140 :EIG00946: 2.3871242 2.3972387 2.3972433 2.3972511 2.4000543 - + :EIG00951: 2.4001818 2.4003002 2.4052351 2.4052608 2.4052969 :EIG00956: 2.4052988 2.4053346 2.4053660 2.4150101 2.4150164 :EIG00961: 2.4150226 2.4219089 2.4219296 2.4237725 2.4237869 @@ -7648,7 +7648,7 @@ :EIG00986: 2.4695376 2.4695857 2.4829282 2.4829461 2.4829632 :EIG00991: 2.4854756 2.4855026 2.4855262 2.4855373 2.4855485 :EIG00996: 2.4855783 2.4888320 2.4888486 2.4888705 2.4888722 - + :EIG01001: 2.4888952 2.4889083 2.4907368 2.4958620 2.4958913 :EIG01006: 2.4959163 2.4993666 2.4993971 2.4994309 ******************************************************** @@ -7684,7 +7684,7 @@ -:POS001: ATOM -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS001: ATOM -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -7693,11 +7693,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164093 -:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -7707,7 +7707,7 @@ -:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -7716,11 +7716,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164083 -:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -7730,7 +7730,7 @@ -:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -7739,11 +7739,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164093 -:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -7753,7 +7753,7 @@ -:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -7762,11 +7762,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164083 -:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -7776,7 +7776,7 @@ -:POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -7785,11 +7785,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164093 -:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -7799,7 +7799,7 @@ -:POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -7808,11 +7808,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164083 -:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -7822,7 +7822,7 @@ -:POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -7831,11 +7831,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164093 -:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -7845,7 +7845,7 @@ -:POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -7854,11 +7854,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164083 -:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -7868,7 +7868,7 @@ -:POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -7877,11 +7877,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.163249 -:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0681 6.0464 0.0379 0.0086 2.0152 2.0156 2.0156 0.0152 0.0152 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7323 5.9709 -1.6729 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0663 -0.2368 0.0756 -0.2039 0.0348 -0.1849 0.0076 -0.1812 QXX QXY QYY QZZ UP TO R @@ -7891,7 +7891,7 @@ -:POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -7900,11 +7900,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164962 -:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0686 6.0471 0.0383 0.0087 2.0159 2.0156 2.0156 0.0153 0.0154 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7311 5.9709 -1.6717 0.0031 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0667 -0.2368 0.0762 -0.2037 0.0352 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -7914,7 +7914,7 @@ -:POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -7923,11 +7923,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164082 -:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1848 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -7937,7 +7937,7 @@ -:POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -7946,11 +7946,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164095 -:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0433 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1846 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -7960,7 +7960,7 @@ -:POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -7969,11 +7969,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 8.164082 -:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1848 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -7983,7 +7983,7 @@ -:POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -7992,11 +7992,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 8.164095 -:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0433 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1846 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -8006,7 +8006,7 @@ -:POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8015,11 +8015,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 8.164087 -:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -8029,7 +8029,7 @@ -:POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8038,11 +8038,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 8.164090 -:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -8052,7 +8052,7 @@ -:POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8061,11 +8061,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 8.164087 -:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -8075,7 +8075,7 @@ -:POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8084,11 +8084,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 8.164088 -:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -8098,7 +8098,7 @@ -:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8107,11 +8107,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 8.164087 -:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -8121,7 +8121,7 @@ -:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8130,11 +8130,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 8.164088 -:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -8144,7 +8144,7 @@ -:POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8153,11 +8153,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 8.164088 -:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -8167,7 +8167,7 @@ -:POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8176,11 +8176,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 8.164088 -:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -8190,7 +8190,7 @@ -:POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8199,11 +8199,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 8.164088 -:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -8213,7 +8213,7 @@ -:POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8222,11 +8222,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 8.164088 -:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -8236,7 +8236,7 @@ -:POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8245,11 +8245,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA025: TOTAL VALENCE CHARGE INSIDE SPHERE 25 = 8.164087 -:PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL025: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL025: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH025: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -8259,7 +8259,7 @@ -:POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8268,11 +8268,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA026: TOTAL VALENCE CHARGE INSIDE SPHERE 26 = 8.164088 -:PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL026: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL026: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH026: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -8282,7 +8282,7 @@ -:POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8291,11 +8291,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA027: TOTAL VALENCE CHARGE INSIDE SPHERE 27 = 8.164088 -:PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL027: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL027: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH027: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -8305,7 +8305,7 @@ -:POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8314,11 +8314,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA028: TOTAL VALENCE CHARGE INSIDE SPHERE 28 = 8.164088 -:PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL028: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL028: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH028: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -8328,7 +8328,7 @@ -:POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8337,11 +8337,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA029: TOTAL VALENCE CHARGE INSIDE SPHERE 29 = 8.164087 -:PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL029: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL029: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH029: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -8351,7 +8351,7 @@ -:POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8360,11 +8360,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA030: TOTAL VALENCE CHARGE INSIDE SPHERE 30 = 8.164088 -:PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL030: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL030: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH030: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -8374,7 +8374,7 @@ -:POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8383,11 +8383,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA031: TOTAL VALENCE CHARGE INSIDE SPHERE 31 = 8.164088 -:PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL031: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL031: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH031: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -8397,7 +8397,7 @@ -:POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8406,11 +8406,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA032: TOTAL VALENCE CHARGE INSIDE SPHERE 32 = 8.164088 -:PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL032: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL032: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH032: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -8420,7 +8420,7 @@ -:POS033: ATOM -33 POSITION = 0.25093 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS033: ATOM -33 POSITION = 0.25093 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8429,11 +8429,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA033: TOTAL VALENCE CHARGE INSIDE SPHERE 33 = 6.400329 -:PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL033: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL033: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH033: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -8443,7 +8443,7 @@ -:POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8452,11 +8452,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA034: TOTAL VALENCE CHARGE INSIDE SPHERE 34 = 6.400319 -:PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL034: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL034: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH034: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -8466,7 +8466,7 @@ -:POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8475,11 +8475,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA035: TOTAL VALENCE CHARGE INSIDE SPHERE 35 = 6.400320 -:PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL035: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL035: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH035: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -8489,7 +8489,7 @@ -:POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8498,11 +8498,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA036: TOTAL VALENCE CHARGE INSIDE SPHERE 36 = 6.400320 -:PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL036: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL036: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH036: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -8512,7 +8512,7 @@ -:POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8521,11 +8521,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA037: TOTAL VALENCE CHARGE INSIDE SPHERE 37 = 6.400320 -:PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL037: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL037: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH037: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -8535,7 +8535,7 @@ -:POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8544,11 +8544,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA038: TOTAL VALENCE CHARGE INSIDE SPHERE 38 = 6.400320 -:PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL038: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL038: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH038: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -8558,7 +8558,7 @@ -:POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8567,11 +8567,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA039: TOTAL VALENCE CHARGE INSIDE SPHERE 39 = 6.400320 -:PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL039: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL039: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH039: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -8581,7 +8581,7 @@ -:POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8590,11 +8590,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA040: TOTAL VALENCE CHARGE INSIDE SPHERE 40 = 6.400320 -:PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL040: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL040: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH040: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -8604,7 +8604,7 @@ -:POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8613,11 +8613,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA041: TOTAL VALENCE CHARGE INSIDE SPHERE 41 = 6.400320 -:PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL041: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL041: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH041: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -8627,7 +8627,7 @@ -:POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8636,11 +8636,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA042: TOTAL VALENCE CHARGE INSIDE SPHERE 42 = 6.400320 -:PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL042: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL042: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH042: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -8650,7 +8650,7 @@ -:POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8659,11 +8659,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA043: TOTAL VALENCE CHARGE INSIDE SPHERE 43 = 6.400320 -:PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL043: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL043: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH043: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -8673,7 +8673,7 @@ -:POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8682,11 +8682,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA044: TOTAL VALENCE CHARGE INSIDE SPHERE 44 = 6.400320 -:PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL044: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL044: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH044: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -8696,7 +8696,7 @@ -:POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8705,11 +8705,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA045: TOTAL VALENCE CHARGE INSIDE SPHERE 45 = 6.400320 -:PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL045: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL045: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH045: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -8719,7 +8719,7 @@ -:POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8728,11 +8728,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA046: TOTAL VALENCE CHARGE INSIDE SPHERE 46 = 6.400320 -:PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL046: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL046: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH046: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -8742,7 +8742,7 @@ -:POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8751,11 +8751,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA047: TOTAL VALENCE CHARGE INSIDE SPHERE 47 = 6.400320 -:PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL047: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL047: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH047: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -8765,7 +8765,7 @@ -:POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8774,11 +8774,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA048: TOTAL VALENCE CHARGE INSIDE SPHERE 48 = 6.400320 -:PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL048: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL048: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH048: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -8788,7 +8788,7 @@ -:POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8797,11 +8797,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA049: TOTAL VALENCE CHARGE INSIDE SPHERE 49 = 6.400295 -:PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL049: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL049: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH049: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -8811,7 +8811,7 @@ -:POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8820,11 +8820,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA050: TOTAL VALENCE CHARGE INSIDE SPHERE 50 = 6.400344 -:PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL050: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL050: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH050: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -8834,7 +8834,7 @@ -:POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8843,11 +8843,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA051: TOTAL VALENCE CHARGE INSIDE SPHERE 51 = 6.400320 -:PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL051: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL051: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH051: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -8857,7 +8857,7 @@ -:POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8866,11 +8866,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA052: TOTAL VALENCE CHARGE INSIDE SPHERE 52 = 6.400320 -:PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL052: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL052: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH052: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -8880,7 +8880,7 @@ -:POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8889,11 +8889,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA053: TOTAL VALENCE CHARGE INSIDE SPHERE 53 = 6.400295 -:PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL053: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL053: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH053: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -8903,7 +8903,7 @@ -:POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8912,11 +8912,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA054: TOTAL VALENCE CHARGE INSIDE SPHERE 54 = 6.400344 -:PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL054: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL054: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH054: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -8926,7 +8926,7 @@ -:POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8935,11 +8935,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA055: TOTAL VALENCE CHARGE INSIDE SPHERE 55 = 6.400320 -:PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL055: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL055: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH055: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -8949,7 +8949,7 @@ -:POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8958,11 +8958,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA056: TOTAL VALENCE CHARGE INSIDE SPHERE 56 = 6.400320 -:PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL056: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL056: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH056: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -8972,7 +8972,7 @@ -:POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -8981,11 +8981,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA057: TOTAL VALENCE CHARGE INSIDE SPHERE 57 = 6.400295 -:PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL057: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5213 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL057: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH057: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -8995,7 +8995,7 @@ -:POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -9004,11 +9004,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA058: TOTAL VALENCE CHARGE INSIDE SPHERE 58 = 6.400344 -:PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL058: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5215 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL058: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH058: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -9018,7 +9018,7 @@ -:POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -9027,11 +9027,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA059: TOTAL VALENCE CHARGE INSIDE SPHERE 59 = 6.400295 -:PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL059: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5213 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL059: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH059: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -9041,7 +9041,7 @@ -:POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -9050,11 +9050,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA060: TOTAL VALENCE CHARGE INSIDE SPHERE 60 = 6.400344 -:PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL060: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5215 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL060: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH060: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -9064,7 +9064,7 @@ -:POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -9073,11 +9073,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA061: TOTAL VALENCE CHARGE INSIDE SPHERE 61 = 6.400320 -:PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL061: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL061: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH061: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -9087,7 +9087,7 @@ -:POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -9096,11 +9096,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA062: TOTAL VALENCE CHARGE INSIDE SPHERE 62 = 6.400320 -:PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL062: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL062: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH062: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -9110,7 +9110,7 @@ -:POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -9119,11 +9119,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA063: TOTAL VALENCE CHARGE INSIDE SPHERE 63 = 6.400320 -:PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL063: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL063: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH063: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -9133,7 +9133,7 @@ -:POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -9142,11 +9142,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA064: TOTAL VALENCE CHARGE INSIDE SPHERE 64 = 6.400320 -:PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL064: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL064: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH064: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -9705,7 +9705,7 @@ :RTO063: 63 25.473582 0.000000 3536.577563 3562.051145 :RTO064: 64 25.473591 0.000000 3536.577575 3562.051165 Note: symmetry trapping - + CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9388389 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640935 @@ -9774,7 +9774,7 @@ :NTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003180 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 - + CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9389635 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640935 @@ -9843,7 +9843,7 @@ :OTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003180 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 - + CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 @@ -9912,7 +9912,7 @@ :DIS : CHARGE DISTANCE ( 0.0000000 for atom 6 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.223D-09 0.209D-09 0.265D-09 - + ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * @@ -9922,9 +9922,9 @@ * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** - -:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 1.991E-08 % -:CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 1.417E-09 % + +:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 1.991E-08 % +:CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 1.417E-09 % :INFO : Dynamic rescale 9.845E+00 1.000E-01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.363D-01 0.200D+00 0.225D+00 0.363D-01 @@ -9932,7 +9932,7 @@ :DIRP : |BROYD|= 5.519E-09 |PRATT|= 2.521E-10 ANGLE= 1.3 DEGREES :DIRB : |BROYD|= 7.836E-09 |PRATT|= 3.556E-10 ANGLE= 13.2 DEGREES :MIX : MSR1 REGULARIZATION: 3.50E-04 GREED: 0.036 - + CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9389636 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640935 @@ -10209,9 +10209,9 @@ --------- :NATO : 64 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL - SUBSTANCE: Title + SUBSTANCE: Title - LATTICE = P + LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 @@ -11825,7 +11825,7 @@ :VZERY:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 :VZERX:v0,v0c,v0x -1.12294 -0.47255 -0.65039 v5,v5c,v5x -1.12269 -0.47230 -0.65038 - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 @@ -11837,7 +11837,7 @@ :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 @@ -11849,7 +11849,7 @@ :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 @@ -11861,7 +11861,7 @@ :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 @@ -11873,7 +11873,7 @@ :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 @@ -11885,7 +11885,7 @@ :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 @@ -11897,7 +11897,7 @@ :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 @@ -11909,7 +11909,7 @@ :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 @@ -11921,7 +11921,7 @@ :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 @@ -11933,7 +11933,7 @@ :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 @@ -11945,7 +11945,7 @@ :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 @@ -11957,7 +11957,7 @@ :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 @@ -11969,7 +11969,7 @@ :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -0.3432 @@ -11981,7 +11981,7 @@ :E1_0013: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -0.3432 @@ -11993,7 +11993,7 @@ :E1_0014: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -0.3432 @@ -12005,7 +12005,7 @@ :E1_0015: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -0.3432 @@ -12017,7 +12017,7 @@ :E1_0016: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -0.3432 @@ -12029,7 +12029,7 @@ :E1_0017: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -0.3432 @@ -12041,7 +12041,7 @@ :E1_0018: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -0.3432 @@ -12053,7 +12053,7 @@ :E1_0019: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -0.3432 @@ -12065,7 +12065,7 @@ :E1_0020: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -0.3432 @@ -12077,7 +12077,7 @@ :E1_0021: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -0.3432 @@ -12089,7 +12089,7 @@ :E1_0022: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -0.3432 @@ -12101,7 +12101,7 @@ :E1_0023: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -0.3432 @@ -12113,7 +12113,7 @@ :E1_0024: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0025: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0025: E( 0)= -0.3432 @@ -12125,7 +12125,7 @@ :E1_0025: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0026: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0026: E( 0)= -0.3432 @@ -12137,7 +12137,7 @@ :E1_0026: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0027: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0027: E( 0)= -0.3432 @@ -12149,7 +12149,7 @@ :E1_0027: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0028: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0028: E( 0)= -0.3432 @@ -12161,7 +12161,7 @@ :E1_0028: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0029: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0029: E( 0)= -0.3432 @@ -12173,7 +12173,7 @@ :E1_0029: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0030: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0030: E( 0)= -0.3432 @@ -12185,7 +12185,7 @@ :E1_0030: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0031: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0031: E( 0)= -0.3432 @@ -12197,7 +12197,7 @@ :E1_0031: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0032: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0032: E( 0)= -0.3432 @@ -12209,7 +12209,7 @@ :E1_0032: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0033: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0033: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12219,7 +12219,7 @@ :E1_0033: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0034: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0034: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12229,7 +12229,7 @@ :E1_0034: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0035: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0035: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12239,7 +12239,7 @@ :E1_0035: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0036: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0036: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12249,7 +12249,7 @@ :E1_0036: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0037: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0037: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12259,7 +12259,7 @@ :E1_0037: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0038: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0038: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12269,7 +12269,7 @@ :E1_0038: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0039: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0039: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12279,7 +12279,7 @@ :E1_0039: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0040: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0040: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12289,7 +12289,7 @@ :E1_0040: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0041: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0041: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12299,7 +12299,7 @@ :E1_0041: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0042: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0042: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12309,7 +12309,7 @@ :E1_0042: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0043: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0043: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12319,7 +12319,7 @@ :E1_0043: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0044: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0044: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12329,7 +12329,7 @@ :E1_0044: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0045: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0045: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12339,7 +12339,7 @@ :E1_0045: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0046: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0046: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12349,7 +12349,7 @@ :E1_0046: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0047: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0047: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12359,7 +12359,7 @@ :E1_0047: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0048: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0048: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12369,7 +12369,7 @@ :E1_0048: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0049: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0049: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12379,7 +12379,7 @@ :E1_0049: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0050: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0050: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12389,7 +12389,7 @@ :E1_0050: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0051: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0051: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12399,7 +12399,7 @@ :E1_0051: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0052: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0052: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12409,7 +12409,7 @@ :E1_0052: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0053: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0053: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12419,7 +12419,7 @@ :E1_0053: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0054: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0054: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12429,7 +12429,7 @@ :E1_0054: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0055: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0055: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12439,7 +12439,7 @@ :E1_0055: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0056: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0056: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12449,7 +12449,7 @@ :E1_0056: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0057: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0057: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12459,7 +12459,7 @@ :E1_0057: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0058: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0058: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12469,7 +12469,7 @@ :E1_0058: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0059: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0059: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12479,7 +12479,7 @@ :E1_0059: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0060: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0060: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12489,7 +12489,7 @@ :E1_0060: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0061: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0061: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12499,7 +12499,7 @@ :E1_0061: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0062: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0062: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12509,7 +12509,7 @@ :E1_0062: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0063: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0063: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12519,7 +12519,7 @@ :E1_0063: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0064: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0064: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -12530,7 +12530,7 @@ APW+lo K= 0.25000 0.25000 0.25000 1 -:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR: +:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7377066 -3.7372281 -3.7372202 -3.7372094 -3.7372065 :EIG00006: -3.7372041 -3.7372007 -3.7371632 -3.7371541 -3.7371451 @@ -12542,7 +12542,7 @@ :EIG00036: -1.6742822 -1.6741153 -1.6741116 -1.6740847 -1.6740224 :EIG00041: -1.6739991 -1.6739990 -1.6739960 -1.6739804 -1.6739528 :EIG00046: -1.6739298 -1.6738929 -1.6738635 -1.6738427 -1.6738350 - + :EIG00051: -1.6737983 -1.6737914 -1.6737888 -1.6737607 -1.6737564 :EIG00056: -1.6737546 -1.6737407 -1.6737356 -1.6736980 -1.6736890 :EIG00061: -1.6734587 -1.6734541 -1.6734172 -1.6733831 -1.6733813 @@ -12553,7 +12553,7 @@ :EIG00086: -1.6730629 -1.6730540 -1.6730507 -1.6730271 -1.6730069 :EIG00091: -1.6729942 -1.6729857 -1.6729798 -1.6729646 -1.6729489 :EIG00096: -1.6729381 -1.6729223 -1.6729141 -1.6729038 -1.6729007 - + :EIG00101: -1.6728850 -1.6728618 -1.6728598 -1.6728509 -1.6728430 :EIG00106: -1.6728377 -1.6728334 -1.6728233 -1.6728159 -1.6728105 :EIG00111: -1.6728009 -1.6727755 -1.6727639 -1.6727628 -1.6727613 @@ -12564,7 +12564,7 @@ :EIG00136: -1.0475662 -1.0472416 -1.0472229 -1.0471987 -1.0445172 :EIG00141: -1.0444686 -1.0444552 -1.0444542 -1.0444411 -1.0444075 :EIG00146: -1.0436240 -1.0436171 -1.0436041 -1.0416613 -1.0416410 - + :EIG00151: -1.0416114 -1.0412440 -1.0412336 -1.0412256 -1.0404934 :EIG00156: -1.0404495 -1.0404460 -1.0404450 -1.0404418 -1.0403831 :EIG00161: -0.2677582 -0.2677508 -0.2677442 -0.2600595 -0.2512590 @@ -12575,7 +12575,7 @@ :EIG00186: -0.2334478 -0.2334451 -0.2334428 -0.2108016 -0.2107974 :EIG00191: -0.2107659 -0.2107645 -0.2107332 -0.2107287 -0.2067346 :EIG00196: -0.2067081 -0.2066818 -0.2053051 -0.2052889 -0.2052723 - + :EIG00201: -0.1914626 -0.1914428 -0.1914212 -0.1884397 -0.1884050 :EIG00206: -0.1883820 -0.1883811 -0.1883584 -0.1883240 -0.1813375 :EIG00211: -0.1813230 -0.1813059 -0.1813051 -0.1812883 -0.1812742 @@ -12586,7 +12586,7 @@ :EIG00236: -0.1654459 -0.1654123 -0.1654118 -0.1653740 -0.1653683 :EIG00241: -0.1623704 -0.1623695 -0.1623689 -0.1561356 -0.1561342 :EIG00246: -0.1545365 -0.1545208 -0.1545055 -0.1538413 -0.1537993 - + :EIG00251: -0.1537571 -0.1516783 -0.1516631 -0.1516471 -0.1432267 :EIG00256: -0.1432256 0.2633264 0.3358106 0.3358876 0.3359611 :EIG00261: 0.3814027 0.3818630 0.3819298 0.3820090 0.4178938 @@ -12597,7 +12597,7 @@ :EIG00286: 0.4835420 0.4836437 0.4836579 0.4836682 0.4836786 :EIG00291: 0.4837835 0.5115172 0.5115501 0.5115770 0.5288372 :EIG00296: 0.5288480 0.5289492 0.5289508 0.5290518 0.5290633 - + :EIG00301: 0.5469825 0.5470362 0.5470903 0.5566457 0.5566884 :EIG00306: 0.5567650 0.5567672 0.5568426 0.5568891 0.5727009 :EIG00311: 0.5727544 0.5728065 0.5753406 0.5753716 0.5753963 @@ -12608,7 +12608,7 @@ :EIG00336: 0.6123224 0.6123386 0.6330627 0.6330899 0.6331060 :EIG00341: 0.6333714 0.6507939 0.6508282 0.6508421 0.6512180 :EIG00346: 0.6512236 0.6512524 0.6694107 0.6694168 0.6793156 - + :EIG00351: 0.6793321 0.6793546 0.6829002 0.6829026 0.6829043 :EIG00356: 0.6864183 0.6864401 0.7026560 0.7026721 0.7026879 :EIG00361: 0.7174207 0.7174324 0.7174330 0.7268802 0.7269553 @@ -12619,7 +12619,7 @@ :EIG00386: 0.7942015 0.7942439 0.8080888 0.8081057 0.8325247 :EIG00391: 0.8325881 0.8326571 0.8460818 0.8460893 0.8460989 :EIG00396: 0.8606459 0.8607608 0.8608050 0.8608097 0.8608470 - + :EIG00401: 0.8609638 0.8626326 0.8626567 0.8626824 0.8924146 :EIG00406: 0.8924815 0.8925250 0.8929064 0.8929183 0.8929561 :EIG00411: 0.9048911 0.9048970 0.9049588 0.9049663 0.9050265 @@ -12630,7 +12630,7 @@ :EIG00436: 1.0199396 1.0199651 1.0199820 1.0319207 1.0319922 :EIG00441: 1.0320500 1.0320649 1.0321351 1.0321985 1.0352502 :EIG00446: 1.0352880 1.0353372 1.0364323 1.0364567 1.0364869 - + :EIG00451: 1.0373277 1.0373542 1.0373782 1.0555934 1.0555957 :EIG00456: 1.0555988 1.0612115 1.0612321 1.0612942 1.0612975 :EIG00461: 1.0613608 1.0613763 1.0701210 1.0701230 1.0701395 @@ -12641,7 +12641,7 @@ :EIG00486: 1.1318745 1.1319058 1.1494237 1.1494617 1.1494955 :EIG00491: 1.1494977 1.1495323 1.1495683 1.1647815 1.1647996 :EIG00496: 1.1768357 1.1769155 1.1769745 1.1815378 1.1816149 - + :EIG00501: 1.1816841 1.1816873 1.1817564 1.1818442 1.1999938 :EIG00506: 1.2000466 1.2000948 1.2051129 1.2051545 1.2051979 :EIG00511: 1.2150284 1.2161137 1.2161239 1.2161343 1.2182182 @@ -12652,7 +12652,7 @@ :EIG00536: 1.2670674 1.2670979 1.2671597 1.2671691 1.2672268 :EIG00541: 1.2672583 1.2694279 1.2694566 1.2737203 1.2737564 :EIG00546: 1.2737877 1.2764847 1.2765103 1.2765240 1.2867059 - + :EIG00551: 1.2867829 1.2868532 1.2999952 1.3000544 1.3001175 :EIG00556: 1.3375526 1.3376629 1.3376750 1.3376805 1.3376983 :EIG00561: 1.3378058 1.3435128 1.3435195 1.3435656 1.3435704 @@ -12663,7 +12663,7 @@ :EIG00586: 1.4096467 1.4097047 1.4097607 1.4156837 1.4157444 :EIG00591: 1.4158076 1.4225058 1.4225398 1.4225798 1.4388780 :EIG00596: 1.4388854 1.4388887 1.4544631 1.4544946 1.4545383 - + :EIG00601: 1.4580264 1.4580328 1.4580391 1.4636043 1.4636320 :EIG00606: 1.4637138 1.4637162 1.4637848 1.4638226 1.4655568 :EIG00611: 1.4656454 1.4657393 1.4727256 1.4727405 1.4757190 @@ -12674,7 +12674,7 @@ :EIG00636: 1.5597375 1.5597475 1.5598035 1.5598717 1.5662340 :EIG00641: 1.5662586 1.5662827 1.5985874 1.6061937 1.6062374 :EIG00646: 1.6062854 1.6197665 1.6198264 1.6198684 1.6198777 - + :EIG00651: 1.6199201 1.6199741 1.6319278 1.6319522 1.6319791 :EIG00656: 1.6343431 1.6344164 1.6344725 1.6442243 1.6443307 :EIG00661: 1.6443721 1.6443759 1.6444147 1.6445186 1.6484238 @@ -12685,7 +12685,7 @@ :EIG00686: 1.7093801 1.7094418 1.7094682 1.7108720 1.7109364 :EIG00691: 1.7110105 1.7142003 1.7142299 1.7142482 1.7206444 :EIG00696: 1.7206626 1.7206821 1.7398382 1.7399198 1.7399984 - + :EIG00701: 1.7659360 1.7660106 1.7660701 1.7742856 1.7742924 :EIG00706: 1.7742986 1.8064336 1.8064511 1.8064968 1.8065058 :EIG00711: 1.8065461 1.8065678 1.8101192 1.8101322 1.8101411 @@ -12696,7 +12696,7 @@ :EIG00736: 1.8422772 1.8422800 1.8422829 1.8555328 1.8555933 :EIG00741: 1.8556214 1.8556275 1.8556560 1.8557132 1.8670952 :EIG00746: 1.8671401 1.8671700 1.8895388 1.8895616 1.8895781 - + :EIG00751: 1.8952171 1.8952416 1.8952816 1.8952831 1.8953252 :EIG00756: 1.8953464 1.9121321 1.9121505 1.9121508 1.9219690 :EIG00761: 1.9219709 1.9220015 1.9230618 1.9230657 1.9230681 @@ -12707,7 +12707,7 @@ :EIG00786: 1.9651245 1.9651487 1.9652244 1.9652248 1.9653014 :EIG00791: 1.9653296 1.9717965 1.9903261 1.9903668 1.9904109 :EIG00796: 1.9959125 1.9959755 1.9960102 1.9974697 1.9975489 - + :EIG00801: 1.9975703 2.0318318 2.0319358 2.0320277 2.0511353 :EIG00806: 2.0660059 2.0660460 2.0660842 2.0732672 2.0733081 :EIG00811: 2.0733616 2.0733732 2.0734121 2.0734509 2.0735420 @@ -12718,7 +12718,7 @@ :EIG00836: 2.1124511 2.1124937 2.1125278 2.1144365 2.1203172 :EIG00841: 2.1203819 2.1204275 2.1204294 2.1204722 2.1204958 :EIG00846: 2.1219086 2.1219822 2.1220820 2.1343693 2.1343873 - + :EIG00851: 2.1599294 2.1599996 2.1600161 2.1600215 2.1600413 :EIG00856: 2.1600954 2.1623489 2.1623827 2.1624310 2.1725910 :EIG00861: 2.1726802 2.1727138 2.1727860 2.1728731 2.1817188 @@ -12729,7 +12729,7 @@ :EIG00886: 2.2408058 2.2408602 2.2408894 2.2408949 2.2409201 :EIG00891: 2.2409724 2.2482285 2.2482637 2.2483013 2.2601683 :EIG00896: 2.2602304 2.2602787 2.2679405 2.2679461 2.2679560 - + :EIG00901: 2.2729759 2.2730172 2.2732084 2.2732710 2.2733495 :EIG00906: 2.2825473 2.2826064 2.2826665 2.2910114 2.2965813 :EIG00911: 2.2966031 2.2966436 2.2966457 2.2966855 2.2967119 @@ -12740,7 +12740,7 @@ :EIG00936: 2.3757162 2.3775664 2.3787189 2.3787626 2.3788226 :EIG00941: 2.3847516 2.3847888 2.3848328 2.3871013 2.3871140 :EIG00946: 2.3871242 2.3972387 2.3972433 2.3972511 2.4000543 - + :EIG00951: 2.4001818 2.4003002 2.4052351 2.4052608 2.4052969 :EIG00956: 2.4052988 2.4053346 2.4053660 2.4150101 2.4150164 :EIG00961: 2.4150226 2.4219089 2.4219296 2.4237725 2.4237869 @@ -12751,7 +12751,7 @@ :EIG00986: 2.4695376 2.4695857 2.4829282 2.4829461 2.4829632 :EIG00991: 2.4854756 2.4855026 2.4855262 2.4855373 2.4855485 :EIG00996: 2.4855783 2.4888320 2.4888486 2.4888705 2.4888722 - + :EIG01001: 2.4888952 2.4889083 2.4907368 2.4958620 2.4958913 :EIG01006: 2.4959163 2.4993666 2.4993971 2.4994309 ******************************************************** @@ -12787,7 +12787,7 @@ -:POS001: ATOM -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS001: ATOM -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -12796,11 +12796,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164093 -:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -12810,7 +12810,7 @@ -:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -12819,11 +12819,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164083 -:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -12833,7 +12833,7 @@ -:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -12842,11 +12842,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164093 -:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -12856,7 +12856,7 @@ -:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -12865,11 +12865,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164083 -:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -12879,7 +12879,7 @@ -:POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -12888,11 +12888,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164093 -:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -12902,7 +12902,7 @@ -:POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -12911,11 +12911,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164083 -:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -12925,7 +12925,7 @@ -:POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -12934,11 +12934,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164093 -:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -12948,7 +12948,7 @@ -:POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -12957,11 +12957,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164083 -:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -12971,7 +12971,7 @@ -:POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -12980,11 +12980,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.163249 -:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0681 6.0464 0.0379 0.0086 2.0152 2.0156 2.0156 0.0152 0.0152 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7323 5.9709 -1.6729 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0663 -0.2368 0.0756 -0.2039 0.0348 -0.1849 0.0076 -0.1812 QXX QXY QYY QZZ UP TO R @@ -12994,7 +12994,7 @@ -:POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13003,11 +13003,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164962 -:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0686 6.0471 0.0383 0.0087 2.0159 2.0156 2.0156 0.0153 0.0154 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7311 5.9709 -1.6717 0.0031 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0667 -0.2368 0.0762 -0.2037 0.0352 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -13017,7 +13017,7 @@ -:POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13026,11 +13026,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164082 -:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1848 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -13040,7 +13040,7 @@ -:POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13049,11 +13049,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164095 -:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0433 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1846 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -13063,7 +13063,7 @@ -:POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13072,11 +13072,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 8.164082 -:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1848 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -13086,7 +13086,7 @@ -:POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13095,11 +13095,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 8.164095 -:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0433 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1846 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -13109,7 +13109,7 @@ -:POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13118,11 +13118,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 8.164087 -:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -13132,7 +13132,7 @@ -:POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13141,11 +13141,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 8.164090 -:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -13155,7 +13155,7 @@ -:POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13164,11 +13164,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 8.164087 -:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -13178,7 +13178,7 @@ -:POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13187,11 +13187,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 8.164088 -:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -13201,7 +13201,7 @@ -:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13210,11 +13210,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 8.164087 -:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -13224,7 +13224,7 @@ -:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13233,11 +13233,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 8.164088 -:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -13247,7 +13247,7 @@ -:POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13256,11 +13256,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 8.164088 -:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -13270,7 +13270,7 @@ -:POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13279,11 +13279,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 8.164088 -:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -13293,7 +13293,7 @@ -:POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13302,11 +13302,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 8.164088 -:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -13316,7 +13316,7 @@ -:POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13325,11 +13325,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 8.164088 -:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -13339,7 +13339,7 @@ -:POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13348,11 +13348,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA025: TOTAL VALENCE CHARGE INSIDE SPHERE 25 = 8.164087 -:PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL025: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL025: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH025: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -13362,7 +13362,7 @@ -:POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13371,11 +13371,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA026: TOTAL VALENCE CHARGE INSIDE SPHERE 26 = 8.164088 -:PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL026: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL026: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH026: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -13385,7 +13385,7 @@ -:POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13394,11 +13394,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA027: TOTAL VALENCE CHARGE INSIDE SPHERE 27 = 8.164088 -:PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL027: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL027: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH027: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -13408,7 +13408,7 @@ -:POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13417,11 +13417,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA028: TOTAL VALENCE CHARGE INSIDE SPHERE 28 = 8.164088 -:PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL028: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL028: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH028: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -13431,7 +13431,7 @@ -:POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13440,11 +13440,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA029: TOTAL VALENCE CHARGE INSIDE SPHERE 29 = 8.164087 -:PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL029: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL029: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH029: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -13454,7 +13454,7 @@ -:POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13463,11 +13463,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA030: TOTAL VALENCE CHARGE INSIDE SPHERE 30 = 8.164088 -:PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL030: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL030: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH030: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -13477,7 +13477,7 @@ -:POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13486,11 +13486,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA031: TOTAL VALENCE CHARGE INSIDE SPHERE 31 = 8.164088 -:PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL031: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL031: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH031: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -13500,7 +13500,7 @@ -:POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13509,11 +13509,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA032: TOTAL VALENCE CHARGE INSIDE SPHERE 32 = 8.164088 -:PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL032: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL032: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH032: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -13523,7 +13523,7 @@ -:POS033: ATOM -33 POSITION = 0.25093 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS033: ATOM -33 POSITION = 0.25093 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13532,11 +13532,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA033: TOTAL VALENCE CHARGE INSIDE SPHERE 33 = 6.400329 -:PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL033: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL033: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH033: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -13546,7 +13546,7 @@ -:POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13555,11 +13555,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA034: TOTAL VALENCE CHARGE INSIDE SPHERE 34 = 6.400319 -:PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL034: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL034: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH034: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -13569,7 +13569,7 @@ -:POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13578,11 +13578,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA035: TOTAL VALENCE CHARGE INSIDE SPHERE 35 = 6.400320 -:PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL035: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL035: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH035: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -13592,7 +13592,7 @@ -:POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13601,11 +13601,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA036: TOTAL VALENCE CHARGE INSIDE SPHERE 36 = 6.400320 -:PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL036: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL036: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH036: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -13615,7 +13615,7 @@ -:POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13624,11 +13624,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA037: TOTAL VALENCE CHARGE INSIDE SPHERE 37 = 6.400320 -:PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL037: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL037: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH037: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -13638,7 +13638,7 @@ -:POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13647,11 +13647,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA038: TOTAL VALENCE CHARGE INSIDE SPHERE 38 = 6.400320 -:PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL038: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL038: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH038: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -13661,7 +13661,7 @@ -:POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13670,11 +13670,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA039: TOTAL VALENCE CHARGE INSIDE SPHERE 39 = 6.400320 -:PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL039: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL039: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH039: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -13684,7 +13684,7 @@ -:POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13693,11 +13693,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA040: TOTAL VALENCE CHARGE INSIDE SPHERE 40 = 6.400320 -:PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL040: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL040: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH040: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -13707,7 +13707,7 @@ -:POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13716,11 +13716,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA041: TOTAL VALENCE CHARGE INSIDE SPHERE 41 = 6.400320 -:PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL041: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL041: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH041: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -13730,7 +13730,7 @@ -:POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13739,11 +13739,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA042: TOTAL VALENCE CHARGE INSIDE SPHERE 42 = 6.400320 -:PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL042: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL042: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH042: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -13753,7 +13753,7 @@ -:POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13762,11 +13762,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA043: TOTAL VALENCE CHARGE INSIDE SPHERE 43 = 6.400320 -:PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL043: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL043: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH043: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -13776,7 +13776,7 @@ -:POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13785,11 +13785,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA044: TOTAL VALENCE CHARGE INSIDE SPHERE 44 = 6.400320 -:PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL044: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL044: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH044: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -13799,7 +13799,7 @@ -:POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13808,11 +13808,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA045: TOTAL VALENCE CHARGE INSIDE SPHERE 45 = 6.400320 -:PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL045: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL045: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH045: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -13822,7 +13822,7 @@ -:POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13831,11 +13831,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA046: TOTAL VALENCE CHARGE INSIDE SPHERE 46 = 6.400320 -:PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL046: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL046: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH046: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -13845,7 +13845,7 @@ -:POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13854,11 +13854,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA047: TOTAL VALENCE CHARGE INSIDE SPHERE 47 = 6.400320 -:PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL047: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL047: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH047: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -13868,7 +13868,7 @@ -:POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13877,11 +13877,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA048: TOTAL VALENCE CHARGE INSIDE SPHERE 48 = 6.400320 -:PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL048: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL048: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH048: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -13891,7 +13891,7 @@ -:POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13900,11 +13900,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA049: TOTAL VALENCE CHARGE INSIDE SPHERE 49 = 6.400295 -:PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL049: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL049: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH049: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -13914,7 +13914,7 @@ -:POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13923,11 +13923,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA050: TOTAL VALENCE CHARGE INSIDE SPHERE 50 = 6.400344 -:PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL050: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL050: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH050: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -13937,7 +13937,7 @@ -:POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13946,11 +13946,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA051: TOTAL VALENCE CHARGE INSIDE SPHERE 51 = 6.400320 -:PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL051: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL051: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH051: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -13960,7 +13960,7 @@ -:POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13969,11 +13969,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA052: TOTAL VALENCE CHARGE INSIDE SPHERE 52 = 6.400320 -:PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL052: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL052: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH052: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -13983,7 +13983,7 @@ -:POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -13992,11 +13992,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA053: TOTAL VALENCE CHARGE INSIDE SPHERE 53 = 6.400295 -:PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL053: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL053: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH053: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -14006,7 +14006,7 @@ -:POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -14015,11 +14015,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA054: TOTAL VALENCE CHARGE INSIDE SPHERE 54 = 6.400344 -:PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL054: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL054: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH054: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -14029,7 +14029,7 @@ -:POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -14038,11 +14038,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA055: TOTAL VALENCE CHARGE INSIDE SPHERE 55 = 6.400320 -:PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL055: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL055: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH055: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -14052,7 +14052,7 @@ -:POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -14061,11 +14061,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA056: TOTAL VALENCE CHARGE INSIDE SPHERE 56 = 6.400320 -:PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL056: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL056: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH056: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -14075,7 +14075,7 @@ -:POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -14084,11 +14084,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA057: TOTAL VALENCE CHARGE INSIDE SPHERE 57 = 6.400295 -:PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL057: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5213 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL057: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH057: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -14098,7 +14098,7 @@ -:POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -14107,11 +14107,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA058: TOTAL VALENCE CHARGE INSIDE SPHERE 58 = 6.400344 -:PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL058: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5215 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL058: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH058: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -14121,7 +14121,7 @@ -:POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -14130,11 +14130,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA059: TOTAL VALENCE CHARGE INSIDE SPHERE 59 = 6.400295 -:PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL059: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5213 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL059: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH059: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -14144,7 +14144,7 @@ -:POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -14153,11 +14153,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA060: TOTAL VALENCE CHARGE INSIDE SPHERE 60 = 6.400344 -:PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL060: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5215 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL060: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH060: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -14167,7 +14167,7 @@ -:POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -14176,11 +14176,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA061: TOTAL VALENCE CHARGE INSIDE SPHERE 61 = 6.400320 -:PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL061: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL061: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH061: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -14190,7 +14190,7 @@ -:POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -14199,11 +14199,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA062: TOTAL VALENCE CHARGE INSIDE SPHERE 62 = 6.400320 -:PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL062: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL062: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH062: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -14213,7 +14213,7 @@ -:POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -14222,11 +14222,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA063: TOTAL VALENCE CHARGE INSIDE SPHERE 63 = 6.400320 -:PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL063: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL063: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH063: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -14236,7 +14236,7 @@ -:POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -14245,11 +14245,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA064: TOTAL VALENCE CHARGE INSIDE SPHERE 64 = 6.400320 -:PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL064: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL064: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH064: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -14808,7 +14808,7 @@ :RTO063: 63 25.473582 0.000000 3536.577563 3562.051145 :RTO064: 64 25.473591 0.000000 3536.577575 3562.051165 Note: symmetry trapping - + CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9388389 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640935 @@ -14877,7 +14877,7 @@ :NTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003180 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 - + CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9389636 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640935 @@ -14946,7 +14946,7 @@ :OTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003180 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 - + CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 @@ -15015,7 +15015,7 @@ :DIS : CHARGE DISTANCE ( 0.0000000 for atom 9 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.923D-10 0.794D-10 0.102D-09 - + ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * @@ -15025,9 +15025,9 @@ * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** - -:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 8.033E-09 % -:CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 6.060E-10 % + +:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 8.033E-09 % +:CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 6.060E-10 % :INFO : Dynamic rescale 1.002E+01 1.000E-01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Singular value 3.717E+00 Weight 9.995E-01 Projections -5.033E-10 7.117E-10 @@ -15037,7 +15037,7 @@ :DIRP : |BROYD|= 7.989E-10 |PRATT|= 2.071E-10 ANGLE= 25.2 DEGREES :DIRB : |BROYD|= 1.017E-09 |PRATT|= 2.981E-10 ANGLE= 50.3 DEGREES :MIX : MSR1 REGULARIZATION: 8.38E-02 GREED: 0.073 - + CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9389636 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640935 @@ -15314,9 +15314,9 @@ --------- :NATO : 64 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL - SUBSTANCE: Title + SUBSTANCE: Title - LATTICE = P + LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 @@ -16930,7 +16930,7 @@ :VZERY:v0,v0c,v0x -1.12281 -0.47243 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 :VZERX:v0,v0c,v0x -1.12294 -0.47255 -0.65039 v5,v5c,v5x -1.12269 -0.47230 -0.65038 - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 @@ -16942,7 +16942,7 @@ :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 @@ -16954,7 +16954,7 @@ :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 @@ -16966,7 +16966,7 @@ :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 @@ -16978,7 +16978,7 @@ :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 @@ -16990,7 +16990,7 @@ :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 @@ -17002,7 +17002,7 @@ :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 @@ -17014,7 +17014,7 @@ :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 @@ -17026,7 +17026,7 @@ :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 @@ -17038,7 +17038,7 @@ :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 @@ -17050,7 +17050,7 @@ :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 @@ -17062,7 +17062,7 @@ :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 @@ -17074,7 +17074,7 @@ :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -0.3432 @@ -17086,7 +17086,7 @@ :E1_0013: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -0.3432 @@ -17098,7 +17098,7 @@ :E1_0014: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -0.3432 @@ -17110,7 +17110,7 @@ :E1_0015: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -0.3432 @@ -17122,7 +17122,7 @@ :E1_0016: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -0.3432 @@ -17134,7 +17134,7 @@ :E1_0017: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -0.3432 @@ -17146,7 +17146,7 @@ :E1_0018: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -0.3432 @@ -17158,7 +17158,7 @@ :E1_0019: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -0.3432 @@ -17170,7 +17170,7 @@ :E1_0020: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -0.3432 @@ -17182,7 +17182,7 @@ :E1_0021: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -0.3432 @@ -17194,7 +17194,7 @@ :E1_0022: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -0.3432 @@ -17206,7 +17206,7 @@ :E1_0023: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -0.3432 @@ -17218,7 +17218,7 @@ :E1_0024: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0025: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0025: E( 0)= -0.3432 @@ -17230,7 +17230,7 @@ :E1_0025: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0026: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0026: E( 0)= -0.3432 @@ -17242,7 +17242,7 @@ :E1_0026: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0027: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0027: E( 0)= -0.3432 @@ -17254,7 +17254,7 @@ :E1_0027: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0028: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0028: E( 0)= -0.3432 @@ -17266,7 +17266,7 @@ :E1_0028: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0029: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0029: E( 0)= -0.3432 @@ -17278,7 +17278,7 @@ :E1_0029: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0030: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0030: E( 0)= -0.3432 @@ -17290,7 +17290,7 @@ :E1_0030: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0031: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0031: E( 0)= -0.3432 @@ -17302,7 +17302,7 @@ :E1_0031: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na :e__0032: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0032: E( 0)= -0.3432 @@ -17314,7 +17314,7 @@ :E1_0032: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0033: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0033: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17324,7 +17324,7 @@ :E1_0033: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0034: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0034: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17334,7 +17334,7 @@ :E1_0034: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0035: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0035: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17344,7 +17344,7 @@ :E1_0035: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0036: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0036: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17354,7 +17354,7 @@ :E1_0036: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0037: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0037: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17364,7 +17364,7 @@ :E1_0037: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0038: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0038: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17374,7 +17374,7 @@ :E1_0038: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0039: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0039: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17384,7 +17384,7 @@ :E1_0039: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0040: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0040: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17394,7 +17394,7 @@ :E1_0040: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0041: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0041: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17404,7 +17404,7 @@ :E1_0041: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0042: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0042: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17414,7 +17414,7 @@ :E1_0042: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0043: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0043: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17424,7 +17424,7 @@ :E1_0043: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0044: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0044: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17434,7 +17434,7 @@ :E1_0044: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0045: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0045: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17444,7 +17444,7 @@ :E1_0045: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0046: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0046: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17454,7 +17454,7 @@ :E1_0046: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0047: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0047: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17464,7 +17464,7 @@ :E1_0047: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0048: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0048: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17474,7 +17474,7 @@ :E1_0048: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0049: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0049: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17484,7 +17484,7 @@ :E1_0049: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0050: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0050: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17494,7 +17494,7 @@ :E1_0050: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0051: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0051: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17504,7 +17504,7 @@ :E1_0051: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0052: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0052: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17514,7 +17514,7 @@ :E1_0052: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0053: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0053: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17524,7 +17524,7 @@ :E1_0053: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0054: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0054: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17534,7 +17534,7 @@ :E1_0054: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0055: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0055: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17544,7 +17544,7 @@ :E1_0055: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0056: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0056: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17554,7 +17554,7 @@ :E1_0056: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0057: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0057: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17564,7 +17564,7 @@ :E1_0057: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0058: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0058: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17574,7 +17574,7 @@ :E1_0058: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0059: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0059: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17584,7 +17584,7 @@ :E1_0059: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0060: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0060: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17594,7 +17594,7 @@ :E1_0060: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0061: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0061: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17604,7 +17604,7 @@ :E1_0061: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0062: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0062: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17614,7 +17614,7 @@ :E1_0062: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0063: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0063: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17624,7 +17624,7 @@ :E1_0063: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl :e__0064: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0064: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -17635,7 +17635,7 @@ APW+lo K= 0.25000 0.25000 0.25000 1 -:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR: +:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 2.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7377066 -3.7372281 -3.7372202 -3.7372094 -3.7372065 :EIG00006: -3.7372041 -3.7372007 -3.7371632 -3.7371541 -3.7371451 @@ -17647,7 +17647,7 @@ :EIG00036: -1.6742822 -1.6741153 -1.6741116 -1.6740847 -1.6740224 :EIG00041: -1.6739991 -1.6739990 -1.6739960 -1.6739804 -1.6739528 :EIG00046: -1.6739298 -1.6738929 -1.6738635 -1.6738427 -1.6738350 - + :EIG00051: -1.6737983 -1.6737914 -1.6737888 -1.6737607 -1.6737564 :EIG00056: -1.6737546 -1.6737407 -1.6737356 -1.6736980 -1.6736890 :EIG00061: -1.6734587 -1.6734541 -1.6734172 -1.6733831 -1.6733813 @@ -17658,7 +17658,7 @@ :EIG00086: -1.6730629 -1.6730540 -1.6730507 -1.6730271 -1.6730069 :EIG00091: -1.6729942 -1.6729857 -1.6729798 -1.6729646 -1.6729489 :EIG00096: -1.6729381 -1.6729223 -1.6729141 -1.6729038 -1.6729007 - + :EIG00101: -1.6728850 -1.6728618 -1.6728598 -1.6728509 -1.6728430 :EIG00106: -1.6728377 -1.6728334 -1.6728233 -1.6728159 -1.6728105 :EIG00111: -1.6728009 -1.6727755 -1.6727639 -1.6727628 -1.6727613 @@ -17669,7 +17669,7 @@ :EIG00136: -1.0475662 -1.0472416 -1.0472229 -1.0471987 -1.0445172 :EIG00141: -1.0444686 -1.0444552 -1.0444542 -1.0444411 -1.0444075 :EIG00146: -1.0436240 -1.0436171 -1.0436041 -1.0416613 -1.0416410 - + :EIG00151: -1.0416114 -1.0412440 -1.0412336 -1.0412256 -1.0404934 :EIG00156: -1.0404495 -1.0404460 -1.0404450 -1.0404418 -1.0403831 :EIG00161: -0.2677582 -0.2677508 -0.2677442 -0.2600595 -0.2512590 @@ -17680,7 +17680,7 @@ :EIG00186: -0.2334478 -0.2334451 -0.2334428 -0.2108016 -0.2107974 :EIG00191: -0.2107659 -0.2107645 -0.2107332 -0.2107287 -0.2067346 :EIG00196: -0.2067081 -0.2066818 -0.2053051 -0.2052889 -0.2052723 - + :EIG00201: -0.1914626 -0.1914428 -0.1914212 -0.1884397 -0.1884050 :EIG00206: -0.1883820 -0.1883811 -0.1883584 -0.1883240 -0.1813375 :EIG00211: -0.1813230 -0.1813059 -0.1813051 -0.1812883 -0.1812742 @@ -17691,7 +17691,7 @@ :EIG00236: -0.1654459 -0.1654123 -0.1654118 -0.1653740 -0.1653683 :EIG00241: -0.1623704 -0.1623695 -0.1623689 -0.1561356 -0.1561342 :EIG00246: -0.1545365 -0.1545208 -0.1545055 -0.1538413 -0.1537993 - + :EIG00251: -0.1537571 -0.1516783 -0.1516631 -0.1516471 -0.1432267 :EIG00256: -0.1432256 0.2633264 0.3358106 0.3358876 0.3359611 :EIG00261: 0.3814027 0.3818630 0.3819298 0.3820090 0.4178938 @@ -17702,7 +17702,7 @@ :EIG00286: 0.4835420 0.4836437 0.4836579 0.4836682 0.4836786 :EIG00291: 0.4837835 0.5115172 0.5115501 0.5115770 0.5288372 :EIG00296: 0.5288480 0.5289492 0.5289508 0.5290518 0.5290633 - + :EIG00301: 0.5469825 0.5470362 0.5470903 0.5566457 0.5566884 :EIG00306: 0.5567650 0.5567672 0.5568426 0.5568891 0.5727009 :EIG00311: 0.5727544 0.5728065 0.5753406 0.5753716 0.5753963 @@ -17713,7 +17713,7 @@ :EIG00336: 0.6123224 0.6123386 0.6330627 0.6330899 0.6331060 :EIG00341: 0.6333714 0.6507939 0.6508282 0.6508421 0.6512180 :EIG00346: 0.6512236 0.6512524 0.6694107 0.6694168 0.6793156 - + :EIG00351: 0.6793321 0.6793546 0.6829002 0.6829026 0.6829043 :EIG00356: 0.6864183 0.6864401 0.7026560 0.7026721 0.7026879 :EIG00361: 0.7174207 0.7174324 0.7174330 0.7268802 0.7269553 @@ -17724,7 +17724,7 @@ :EIG00386: 0.7942015 0.7942439 0.8080888 0.8081057 0.8325247 :EIG00391: 0.8325881 0.8326571 0.8460818 0.8460893 0.8460989 :EIG00396: 0.8606459 0.8607608 0.8608050 0.8608097 0.8608470 - + :EIG00401: 0.8609638 0.8626326 0.8626567 0.8626824 0.8924146 :EIG00406: 0.8924815 0.8925250 0.8929064 0.8929183 0.8929561 :EIG00411: 0.9048911 0.9048970 0.9049588 0.9049663 0.9050265 @@ -17735,7 +17735,7 @@ :EIG00436: 1.0199396 1.0199651 1.0199820 1.0319207 1.0319922 :EIG00441: 1.0320500 1.0320649 1.0321351 1.0321985 1.0352502 :EIG00446: 1.0352880 1.0353372 1.0364323 1.0364567 1.0364869 - + :EIG00451: 1.0373277 1.0373542 1.0373782 1.0555934 1.0555957 :EIG00456: 1.0555988 1.0612115 1.0612321 1.0612942 1.0612975 :EIG00461: 1.0613608 1.0613763 1.0701210 1.0701230 1.0701395 @@ -17746,7 +17746,7 @@ :EIG00486: 1.1318745 1.1319058 1.1494237 1.1494617 1.1494955 :EIG00491: 1.1494977 1.1495323 1.1495683 1.1647815 1.1647996 :EIG00496: 1.1768357 1.1769155 1.1769745 1.1815378 1.1816149 - + :EIG00501: 1.1816841 1.1816873 1.1817564 1.1818442 1.1999938 :EIG00506: 1.2000466 1.2000948 1.2051129 1.2051545 1.2051979 :EIG00511: 1.2150284 1.2161137 1.2161239 1.2161343 1.2182182 @@ -17757,7 +17757,7 @@ :EIG00536: 1.2670674 1.2670979 1.2671597 1.2671691 1.2672268 :EIG00541: 1.2672583 1.2694279 1.2694566 1.2737203 1.2737564 :EIG00546: 1.2737877 1.2764847 1.2765103 1.2765240 1.2867059 - + :EIG00551: 1.2867829 1.2868532 1.2999952 1.3000544 1.3001175 :EIG00556: 1.3375526 1.3376629 1.3376750 1.3376805 1.3376983 :EIG00561: 1.3378058 1.3435128 1.3435195 1.3435656 1.3435704 @@ -17768,7 +17768,7 @@ :EIG00586: 1.4096467 1.4097047 1.4097607 1.4156837 1.4157444 :EIG00591: 1.4158076 1.4225058 1.4225398 1.4225798 1.4388780 :EIG00596: 1.4388854 1.4388887 1.4544631 1.4544946 1.4545383 - + :EIG00601: 1.4580264 1.4580328 1.4580391 1.4636043 1.4636320 :EIG00606: 1.4637138 1.4637162 1.4637848 1.4638226 1.4655568 :EIG00611: 1.4656454 1.4657393 1.4727256 1.4727405 1.4757190 @@ -17779,7 +17779,7 @@ :EIG00636: 1.5597375 1.5597475 1.5598035 1.5598717 1.5662340 :EIG00641: 1.5662586 1.5662827 1.5985874 1.6061937 1.6062374 :EIG00646: 1.6062854 1.6197665 1.6198264 1.6198684 1.6198777 - + :EIG00651: 1.6199201 1.6199741 1.6319278 1.6319522 1.6319791 :EIG00656: 1.6343431 1.6344164 1.6344725 1.6442243 1.6443307 :EIG00661: 1.6443721 1.6443759 1.6444147 1.6445186 1.6484238 @@ -17790,7 +17790,7 @@ :EIG00686: 1.7093801 1.7094418 1.7094682 1.7108720 1.7109364 :EIG00691: 1.7110105 1.7142003 1.7142299 1.7142482 1.7206444 :EIG00696: 1.7206626 1.7206821 1.7398382 1.7399198 1.7399984 - + :EIG00701: 1.7659360 1.7660106 1.7660701 1.7742856 1.7742924 :EIG00706: 1.7742986 1.8064336 1.8064511 1.8064968 1.8065058 :EIG00711: 1.8065461 1.8065678 1.8101192 1.8101322 1.8101411 @@ -17801,7 +17801,7 @@ :EIG00736: 1.8422772 1.8422800 1.8422829 1.8555328 1.8555933 :EIG00741: 1.8556214 1.8556275 1.8556560 1.8557132 1.8670952 :EIG00746: 1.8671401 1.8671700 1.8895388 1.8895616 1.8895781 - + :EIG00751: 1.8952171 1.8952416 1.8952816 1.8952831 1.8953252 :EIG00756: 1.8953464 1.9121321 1.9121505 1.9121508 1.9219690 :EIG00761: 1.9219709 1.9220015 1.9230618 1.9230657 1.9230681 @@ -17812,7 +17812,7 @@ :EIG00786: 1.9651245 1.9651487 1.9652244 1.9652248 1.9653014 :EIG00791: 1.9653296 1.9717965 1.9903261 1.9903668 1.9904109 :EIG00796: 1.9959125 1.9959755 1.9960102 1.9974697 1.9975489 - + :EIG00801: 1.9975703 2.0318318 2.0319358 2.0320277 2.0511353 :EIG00806: 2.0660059 2.0660460 2.0660842 2.0732672 2.0733081 :EIG00811: 2.0733616 2.0733732 2.0734121 2.0734509 2.0735420 @@ -17823,7 +17823,7 @@ :EIG00836: 2.1124511 2.1124937 2.1125278 2.1144365 2.1203172 :EIG00841: 2.1203819 2.1204275 2.1204294 2.1204722 2.1204958 :EIG00846: 2.1219086 2.1219822 2.1220820 2.1343693 2.1343873 - + :EIG00851: 2.1599294 2.1599996 2.1600161 2.1600215 2.1600413 :EIG00856: 2.1600954 2.1623489 2.1623827 2.1624310 2.1725910 :EIG00861: 2.1726802 2.1727138 2.1727860 2.1728731 2.1817188 @@ -17834,7 +17834,7 @@ :EIG00886: 2.2408058 2.2408602 2.2408894 2.2408949 2.2409201 :EIG00891: 2.2409724 2.2482285 2.2482637 2.2483013 2.2601683 :EIG00896: 2.2602304 2.2602787 2.2679405 2.2679461 2.2679560 - + :EIG00901: 2.2729759 2.2730172 2.2732084 2.2732710 2.2733495 :EIG00906: 2.2825473 2.2826064 2.2826665 2.2910114 2.2965813 :EIG00911: 2.2966031 2.2966436 2.2966457 2.2966855 2.2967119 @@ -17845,7 +17845,7 @@ :EIG00936: 2.3757162 2.3775664 2.3787189 2.3787626 2.3788226 :EIG00941: 2.3847516 2.3847888 2.3848328 2.3871013 2.3871140 :EIG00946: 2.3871242 2.3972387 2.3972433 2.3972511 2.4000543 - + :EIG00951: 2.4001818 2.4003002 2.4052351 2.4052608 2.4052969 :EIG00956: 2.4052988 2.4053346 2.4053660 2.4150101 2.4150164 :EIG00961: 2.4150226 2.4219089 2.4219296 2.4237725 2.4237869 @@ -17856,7 +17856,7 @@ :EIG00986: 2.4695376 2.4695857 2.4829282 2.4829461 2.4829632 :EIG00991: 2.4854756 2.4855026 2.4855262 2.4855373 2.4855485 :EIG00996: 2.4855783 2.4888320 2.4888486 2.4888705 2.4888722 - + :EIG01001: 2.4888952 2.4889083 2.4907368 2.4958620 2.4958913 :EIG01006: 2.4959163 2.4993666 2.4993971 2.4994309 ******************************************************** @@ -17892,7 +17892,7 @@ -:POS001: ATOM -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS001: ATOM -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -17901,11 +17901,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164093 -:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -17915,7 +17915,7 @@ -:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -17924,11 +17924,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164083 -:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -17938,7 +17938,7 @@ -:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -17947,11 +17947,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164093 -:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -17961,7 +17961,7 @@ -:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -17970,11 +17970,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164083 -:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -17984,7 +17984,7 @@ -:POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS005: ATOM -5 POSITION = 0.00000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -17993,11 +17993,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164093 -:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -18007,7 +18007,7 @@ -:POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS006: ATOM -6 POSITION = 0.50000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18016,11 +18016,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164083 -:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -18030,7 +18030,7 @@ -:POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS007: ATOM -7 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18039,11 +18039,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164093 -:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -18053,7 +18053,7 @@ -:POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS008: ATOM -8 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18062,11 +18062,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164083 -:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -18076,7 +18076,7 @@ -:POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS009: ATOM -9 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18085,11 +18085,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.163249 -:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0681 6.0464 0.0379 0.0086 2.0152 2.0156 2.0156 0.0152 0.0152 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7323 5.9709 -1.6729 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0663 -0.2368 0.0756 -0.2039 0.0348 -0.1849 0.0076 -0.1812 QXX QXY QYY QZZ UP TO R @@ -18099,7 +18099,7 @@ -:POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS010: ATOM -10 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18108,11 +18108,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164962 -:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0686 6.0471 0.0383 0.0087 2.0159 2.0156 2.0156 0.0153 0.0154 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7311 5.9709 -1.6717 0.0031 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0667 -0.2368 0.0762 -0.2037 0.0352 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -18122,7 +18122,7 @@ -:POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS011: ATOM -11 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18131,11 +18131,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164082 -:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1848 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -18145,7 +18145,7 @@ -:POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS012: ATOM -12 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18154,11 +18154,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164095 -:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0433 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1846 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -18168,7 +18168,7 @@ -:POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS013: ATOM -13 POSITION = 0.00000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18177,11 +18177,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 8.164082 -:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1848 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -18191,7 +18191,7 @@ -:POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS014: ATOM -14 POSITION = 0.50000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18200,11 +18200,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 8.164095 -:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0433 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1846 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -18214,7 +18214,7 @@ -:POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS015: ATOM -15 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18223,11 +18223,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 8.164087 -:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -18237,7 +18237,7 @@ -:POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS016: ATOM -16 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18246,11 +18246,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 8.164090 -:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -18260,7 +18260,7 @@ -:POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS017: ATOM -17 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18269,11 +18269,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 8.164087 -:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -18283,7 +18283,7 @@ -:POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS018: ATOM -18 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18292,11 +18292,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 8.164088 -:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -18306,7 +18306,7 @@ -:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18315,11 +18315,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 8.164087 -:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -18329,7 +18329,7 @@ -:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18338,11 +18338,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 8.164088 -:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -18352,7 +18352,7 @@ -:POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS021: ATOM -21 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18361,11 +18361,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 8.164088 -:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -18375,7 +18375,7 @@ -:POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS022: ATOM -22 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18384,11 +18384,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 8.164088 -:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -18398,7 +18398,7 @@ -:POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS023: ATOM -23 POSITION = 0.25000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18407,11 +18407,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 8.164088 -:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -18421,7 +18421,7 @@ -:POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS024: ATOM -24 POSITION = 0.75000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18430,11 +18430,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 8.164088 -:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -18444,7 +18444,7 @@ -:POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS025: ATOM -25 POSITION = 0.25000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18453,11 +18453,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA025: TOTAL VALENCE CHARGE INSIDE SPHERE 25 = 8.164087 -:PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS025: PARTIAL CHARGES SPHERE = 25 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL025: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL025: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH025: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -18467,7 +18467,7 @@ -:POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS026: ATOM -26 POSITION = 0.75000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18476,11 +18476,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA026: TOTAL VALENCE CHARGE INSIDE SPHERE 26 = 8.164088 -:PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS026: PARTIAL CHARGES SPHERE = 26 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL026: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL026: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH026: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -18490,7 +18490,7 @@ -:POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS027: ATOM -27 POSITION = 0.25000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18499,11 +18499,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA027: TOTAL VALENCE CHARGE INSIDE SPHERE 27 = 8.164088 -:PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS027: PARTIAL CHARGES SPHERE = 27 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL027: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL027: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH027: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -18513,7 +18513,7 @@ -:POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS028: ATOM -28 POSITION = 0.75000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18522,11 +18522,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA028: TOTAL VALENCE CHARGE INSIDE SPHERE 28 = 8.164088 -:PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS028: PARTIAL CHARGES SPHERE = 28 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL028: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL028: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH028: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -18536,7 +18536,7 @@ -:POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS029: ATOM -29 POSITION = 0.25000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18545,11 +18545,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA029: TOTAL VALENCE CHARGE INSIDE SPHERE 29 = 8.164087 -:PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS029: PARTIAL CHARGES SPHERE = 29 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL029: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL029: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH029: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -18559,7 +18559,7 @@ -:POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS030: ATOM -30 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18568,11 +18568,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA030: TOTAL VALENCE CHARGE INSIDE SPHERE 30 = 8.164088 -:PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS030: PARTIAL CHARGES SPHERE = 30 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL030: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL030: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH030: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -18582,7 +18582,7 @@ -:POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS031: ATOM -31 POSITION = 0.25000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18591,11 +18591,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA031: TOTAL VALENCE CHARGE INSIDE SPHERE 31 = 8.164088 -:PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS031: PARTIAL CHARGES SPHERE = 31 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL031: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL031: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH031: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -18605,7 +18605,7 @@ -:POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na +:POS032: ATOM -32 POSITION = 0.75000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18614,11 +18614,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA032: TOTAL VALENCE CHARGE INSIDE SPHERE 32 = 8.164088 -:PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS032: PARTIAL CHARGES SPHERE = 32 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL032: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL032: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH032: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -18628,7 +18628,7 @@ -:POS033: ATOM -33 POSITION = 0.25093 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS033: ATOM -33 POSITION = 0.25093 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18637,11 +18637,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA033: TOTAL VALENCE CHARGE INSIDE SPHERE 33 = 6.400329 -:PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS033: PARTIAL CHARGES SPHERE = 33 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL033: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL033: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH033: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -18651,7 +18651,7 @@ -:POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS034: ATOM -34 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18660,11 +18660,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA034: TOTAL VALENCE CHARGE INSIDE SPHERE 34 = 6.400319 -:PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS034: PARTIAL CHARGES SPHERE = 34 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL034: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL034: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH034: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -18674,7 +18674,7 @@ -:POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS035: ATOM -35 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18683,11 +18683,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA035: TOTAL VALENCE CHARGE INSIDE SPHERE 35 = 6.400320 -:PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS035: PARTIAL CHARGES SPHERE = 35 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL035: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL035: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH035: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -18697,7 +18697,7 @@ -:POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS036: ATOM -36 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18706,11 +18706,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA036: TOTAL VALENCE CHARGE INSIDE SPHERE 36 = 6.400320 -:PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS036: PARTIAL CHARGES SPHERE = 36 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL036: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL036: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH036: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -18720,7 +18720,7 @@ -:POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS037: ATOM -37 POSITION = 0.25000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18729,11 +18729,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA037: TOTAL VALENCE CHARGE INSIDE SPHERE 37 = 6.400320 -:PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS037: PARTIAL CHARGES SPHERE = 37 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL037: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL037: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH037: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -18743,7 +18743,7 @@ -:POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS038: ATOM -38 POSITION = 0.75000 0.25000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18752,11 +18752,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA038: TOTAL VALENCE CHARGE INSIDE SPHERE 38 = 6.400320 -:PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS038: PARTIAL CHARGES SPHERE = 38 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL038: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL038: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH038: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -18766,7 +18766,7 @@ -:POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS039: ATOM -39 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18775,11 +18775,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA039: TOTAL VALENCE CHARGE INSIDE SPHERE 39 = 6.400320 -:PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS039: PARTIAL CHARGES SPHERE = 39 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL039: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL039: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH039: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -18789,7 +18789,7 @@ -:POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS040: ATOM -40 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18798,11 +18798,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA040: TOTAL VALENCE CHARGE INSIDE SPHERE 40 = 6.400320 -:PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS040: PARTIAL CHARGES SPHERE = 40 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL040: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL040: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH040: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -18812,7 +18812,7 @@ -:POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS041: ATOM -41 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18821,11 +18821,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA041: TOTAL VALENCE CHARGE INSIDE SPHERE 41 = 6.400320 -:PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS041: PARTIAL CHARGES SPHERE = 41 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL041: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL041: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH041: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -18835,7 +18835,7 @@ -:POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS042: ATOM -42 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18844,11 +18844,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA042: TOTAL VALENCE CHARGE INSIDE SPHERE 42 = 6.400320 -:PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS042: PARTIAL CHARGES SPHERE = 42 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL042: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL042: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH042: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -18858,7 +18858,7 @@ -:POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS043: ATOM -43 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18867,11 +18867,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA043: TOTAL VALENCE CHARGE INSIDE SPHERE 43 = 6.400320 -:PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS043: PARTIAL CHARGES SPHERE = 43 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL043: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL043: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH043: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -18881,7 +18881,7 @@ -:POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS044: ATOM -44 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18890,11 +18890,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA044: TOTAL VALENCE CHARGE INSIDE SPHERE 44 = 6.400320 -:PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS044: PARTIAL CHARGES SPHERE = 44 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL044: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL044: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH044: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -18904,7 +18904,7 @@ -:POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS045: ATOM -45 POSITION = 0.25000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18913,11 +18913,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA045: TOTAL VALENCE CHARGE INSIDE SPHERE 45 = 6.400320 -:PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS045: PARTIAL CHARGES SPHERE = 45 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL045: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL045: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH045: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -18927,7 +18927,7 @@ -:POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS046: ATOM -46 POSITION = 0.75000 0.00000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18936,11 +18936,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA046: TOTAL VALENCE CHARGE INSIDE SPHERE 46 = 6.400320 -:PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS046: PARTIAL CHARGES SPHERE = 46 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL046: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL046: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH046: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -18950,7 +18950,7 @@ -:POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS047: ATOM -47 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18959,11 +18959,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA047: TOTAL VALENCE CHARGE INSIDE SPHERE 47 = 6.400320 -:PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS047: PARTIAL CHARGES SPHERE = 47 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL047: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL047: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH047: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -18973,7 +18973,7 @@ -:POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS048: ATOM -48 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -18982,11 +18982,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA048: TOTAL VALENCE CHARGE INSIDE SPHERE 48 = 6.400320 -:PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS048: PARTIAL CHARGES SPHERE = 48 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL048: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL048: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH048: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -18996,7 +18996,7 @@ -:POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS049: ATOM -49 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -19005,11 +19005,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA049: TOTAL VALENCE CHARGE INSIDE SPHERE 49 = 6.400295 -:PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS049: PARTIAL CHARGES SPHERE = 49 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL049: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL049: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH049: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -19019,7 +19019,7 @@ -:POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS050: ATOM -50 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -19028,11 +19028,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA050: TOTAL VALENCE CHARGE INSIDE SPHERE 50 = 6.400344 -:PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS050: PARTIAL CHARGES SPHERE = 50 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL050: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL050: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH050: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -19042,7 +19042,7 @@ -:POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS051: ATOM -51 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -19051,11 +19051,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA051: TOTAL VALENCE CHARGE INSIDE SPHERE 51 = 6.400320 -:PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS051: PARTIAL CHARGES SPHERE = 51 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL051: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL051: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH051: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -19065,7 +19065,7 @@ -:POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS052: ATOM -52 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -19074,11 +19074,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA052: TOTAL VALENCE CHARGE INSIDE SPHERE 52 = 6.400320 -:PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS052: PARTIAL CHARGES SPHERE = 52 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL052: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL052: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH052: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -19088,7 +19088,7 @@ -:POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS053: ATOM -53 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -19097,11 +19097,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA053: TOTAL VALENCE CHARGE INSIDE SPHERE 53 = 6.400295 -:PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS053: PARTIAL CHARGES SPHERE = 53 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL053: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5213 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL053: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH053: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -19111,7 +19111,7 @@ -:POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS054: ATOM -54 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -19120,11 +19120,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA054: TOTAL VALENCE CHARGE INSIDE SPHERE 54 = 6.400344 -:PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS054: PARTIAL CHARGES SPHERE = 54 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL054: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL054: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH054: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -19134,7 +19134,7 @@ -:POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS055: ATOM -55 POSITION = 0.00000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -19143,11 +19143,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA055: TOTAL VALENCE CHARGE INSIDE SPHERE 55 = 6.400320 -:PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS055: PARTIAL CHARGES SPHERE = 55 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL055: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL055: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH055: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -19157,7 +19157,7 @@ -:POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS056: ATOM -56 POSITION = 0.50000 0.75000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -19166,11 +19166,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA056: TOTAL VALENCE CHARGE INSIDE SPHERE 56 = 6.400320 -:PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS056: PARTIAL CHARGES SPHERE = 56 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL056: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL056: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH056: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -19180,7 +19180,7 @@ -:POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS057: ATOM -57 POSITION = 0.00000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -19189,11 +19189,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA057: TOTAL VALENCE CHARGE INSIDE SPHERE 57 = 6.400295 -:PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS057: PARTIAL CHARGES SPHERE = 57 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL057: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5213 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL057: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH057: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -19203,7 +19203,7 @@ -:POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS058: ATOM -58 POSITION = 0.50000 0.00000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -19212,11 +19212,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA058: TOTAL VALENCE CHARGE INSIDE SPHERE 58 = 6.400344 -:PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS058: PARTIAL CHARGES SPHERE = 58 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL058: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5215 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL058: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH058: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -19226,7 +19226,7 @@ -:POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS059: ATOM -59 POSITION = 0.00000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -19235,11 +19235,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA059: TOTAL VALENCE CHARGE INSIDE SPHERE 59 = 6.400295 -:PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS059: PARTIAL CHARGES SPHERE = 59 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL059: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5213 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL059: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH059: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -19249,7 +19249,7 @@ -:POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS060: ATOM -60 POSITION = 0.50000 0.50000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -19258,11 +19258,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA060: TOTAL VALENCE CHARGE INSIDE SPHERE 60 = 6.400344 -:PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS060: PARTIAL CHARGES SPHERE = 60 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL060: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5215 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL060: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH060: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -19272,7 +19272,7 @@ -:POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS061: ATOM -61 POSITION = 0.00000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -19281,11 +19281,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA061: TOTAL VALENCE CHARGE INSIDE SPHERE 61 = 6.400320 -:PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS061: PARTIAL CHARGES SPHERE = 61 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL061: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL061: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH061: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -19295,7 +19295,7 @@ -:POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS062: ATOM -62 POSITION = 0.50000 0.00000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -19304,11 +19304,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA062: TOTAL VALENCE CHARGE INSIDE SPHERE 62 = 6.400320 -:PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS062: PARTIAL CHARGES SPHERE = 62 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL062: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL062: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH062: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -19318,7 +19318,7 @@ -:POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS063: ATOM -63 POSITION = 0.00000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -19327,11 +19327,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA063: TOTAL VALENCE CHARGE INSIDE SPHERE 63 = 6.400320 -:PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS063: PARTIAL CHARGES SPHERE = 63 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL063: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL063: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH063: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -19341,7 +19341,7 @@ -:POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl +:POS064: ATOM -64 POSITION = 0.50000 0.50000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl LMMAX 49 LM= 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 @@ -19350,11 +19350,11 @@ -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6 :CHA064: TOTAL VALENCE CHARGE INSIDE SPHERE 64 = 6.400320 -:PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS064: PARTIAL CHARGES SPHERE = 64 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL064: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL064: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH064: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -20105,7 +20105,7 @@ :RTO063: 63 25.473582 0.000000 3536.577563 3562.051145 :RTO064: 64 25.473591 0.000000 3536.577575 3562.051165 Note: symmetry trapping - + CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9388389 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640935 @@ -20174,7 +20174,7 @@ :NTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003180 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 - + CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9389636 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640935 @@ -20243,7 +20243,7 @@ :OTO064: TOTAL CHARGE IN SPHERE 64 = 16.4003180 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 - + CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 @@ -20312,7 +20312,7 @@ :DIS : CHARGE DISTANCE ( 0.0000000 for atom 9 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.985D-10 0.727D-10 0.942D-10 - + ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * @@ -20322,9 +20322,9 @@ * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** - -:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 6.567E-09 % -:CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 5.864E-10 % + +:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 6.567E-09 % +:CHARG: CLM CHARGE /ATOM 7.61493 DISTAN 5.864E-10 % :INFO : Dynamic rescale 1.054E+01 1.000E-01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Singular value 5.615E+00 Weight 1.000E+00 Projections 3.422E-09 4.656E-10 @@ -20335,7 +20335,7 @@ :DIRP : |BROYD|= 1.877E-09 |PRATT|= 1.991E-10 ANGLE= 13.6 DEGREES :DIRB : |BROYD|= 2.577E-09 |PRATT|= 3.056E-10 ANGLE= 22.2 DEGREES :MIX : MSR1 REGULARIZATION: 3.50E-04 GREED: 0.081 - + CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9389636 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640935 diff --git a/example/NaCl-wien2k-P1/README b/example/NaCl-wien2k-P1/README index 020e62f7..6a40e296 100644 --- a/example/NaCl-wien2k-P1/README +++ b/example/NaCl-wien2k-P1/README @@ -11,4 +11,4 @@ FORCE_SETS is obtained by Phonon analysis is done such as -% phonopy --wien2k -c NaCl.struct -p band.conf +% phonopy --wien2k -c NaCl.struct -p band.conf diff --git a/example/NaCl-wien2k/NaCl-001.scf b/example/NaCl-wien2k/NaCl-001.scf index aaba92a5..26e25dac 100644 --- a/example/NaCl-wien2k/NaCl-001.scf +++ b/example/NaCl-wien2k/NaCl-001.scf @@ -9,9 +9,9 @@ --------- :NATO : 24 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL - SUBSTANCE: Title + SUBSTANCE: Title - LATTICE = P + LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 @@ -625,7 +625,7 @@ :VZERY:v0,v0c,v0x -1.71492 -0.94486 -0.77006 v5,v5c,v5x -1.71492 -0.94486 -0.77006 :VZERX:v0,v0c,v0x -1.12280 -0.47242 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 @@ -637,7 +637,7 @@ :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 @@ -649,7 +649,7 @@ :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 @@ -661,7 +661,7 @@ :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 @@ -673,7 +673,7 @@ :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 @@ -685,7 +685,7 @@ :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 @@ -697,7 +697,7 @@ :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 @@ -709,7 +709,7 @@ :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 @@ -721,7 +721,7 @@ :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 @@ -733,7 +733,7 @@ :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 @@ -745,7 +745,7 @@ :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 @@ -757,7 +757,7 @@ :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 @@ -769,7 +769,7 @@ :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -779,7 +779,7 @@ :E1_0013: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -789,7 +789,7 @@ :E1_0014: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -799,7 +799,7 @@ :E1_0015: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -809,7 +809,7 @@ :E1_0016: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -819,7 +819,7 @@ :E1_0017: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -829,7 +829,7 @@ :E1_0018: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -839,7 +839,7 @@ :E1_0019: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -849,7 +849,7 @@ :E1_0020: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -859,7 +859,7 @@ :E1_0021: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -869,7 +869,7 @@ :E1_0022: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -879,7 +879,7 @@ :E1_0023: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -890,7 +890,7 @@ APW+lo K= 0.25000 0.25000 0.25000 1 -:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: +:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7372871 -3.7372757 -3.7372751 -3.7372668 -3.7371833 :EIG00006: -3.7371679 -3.7371671 -3.7371569 -3.7371560 -3.7371441 @@ -902,7 +902,7 @@ :EIG00036: -1.6742397 -1.6740455 -1.6740345 -1.6740170 -1.6740095 :EIG00041: -1.6740085 -1.6740040 -1.6739961 -1.6739886 -1.6739699 :EIG00046: -1.6739010 -1.6738701 -1.6738631 -1.6738326 -1.6738243 - + :EIG00051: -1.6737990 -1.6737932 -1.6737922 -1.6737724 -1.6737607 :EIG00056: -1.6737539 -1.6737438 -1.6737360 -1.6737331 -1.6737190 :EIG00061: -1.6733994 -1.6733975 -1.6733904 -1.6733851 -1.6733831 @@ -913,7 +913,7 @@ :EIG00086: -1.6730668 -1.6730597 -1.6730513 -1.6730420 -1.6730196 :EIG00091: -1.6729951 -1.6729887 -1.6729826 -1.6729581 -1.6729488 :EIG00096: -1.6729340 -1.6729282 -1.6729192 -1.6729105 -1.6729055 - + :EIG00101: -1.6728821 -1.6728663 -1.6728662 -1.6728539 -1.6728426 :EIG00106: -1.6728407 -1.6728331 -1.6728314 -1.6728253 -1.6728184 :EIG00111: -1.6728016 -1.6727805 -1.6727785 -1.6727734 -1.6727598 @@ -924,7 +924,7 @@ :EIG00136: -1.0475723 -1.0472764 -1.0472186 -1.0471629 -1.0445830 :EIG00141: -1.0444527 -1.0444525 -1.0444513 -1.0444495 -1.0443541 :EIG00146: -1.0436205 -1.0436153 -1.0436068 -1.0417039 -1.0416339 - + :EIG00151: -1.0415902 -1.0412362 -1.0412274 -1.0412112 -1.0405354 :EIG00156: -1.0404459 -1.0404459 -1.0404454 -1.0404439 -1.0402997 :EIG00161: -0.2677514 -0.2677491 -0.2677452 -0.2600573 -0.2512547 @@ -935,7 +935,7 @@ :EIG00186: -0.2334470 -0.2334425 -0.2334372 -0.2107894 -0.2107855 :EIG00191: -0.2107632 -0.2107624 -0.2107403 -0.2107373 -0.2067276 :EIG00196: -0.2067070 -0.2066857 -0.2053034 -0.2052850 -0.2052667 - + :EIG00201: -0.1914429 -0.1914401 -0.1914381 -0.1884253 -0.1884078 :EIG00206: -0.1883793 -0.1883788 -0.1883502 -0.1883369 -0.1813536 :EIG00211: -0.1813381 -0.1813041 -0.1813032 -0.1812676 -0.1812562 @@ -946,7 +946,7 @@ :EIG00236: -0.1654231 -0.1654104 -0.1654095 -0.1653964 -0.1653243 :EIG00241: -0.1623681 -0.1623675 -0.1623672 -0.1561347 -0.1561339 :EIG00246: -0.1545487 -0.1545176 -0.1544891 -0.1538597 -0.1537984 - + :EIG00251: -0.1537339 -0.1516913 -0.1516591 -0.1516311 -0.1432242 :EIG00256: -0.1432239 0.2633356 0.3358610 0.3358952 0.3359298 :EIG00261: 0.3814215 0.3819038 0.3819377 0.3819743 0.4178994 @@ -957,7 +957,7 @@ :EIG00286: 0.4836159 0.4836487 0.4836661 0.4836766 0.4837023 :EIG00291: 0.4837139 0.5115175 0.5115528 0.5115920 0.5289001 :EIG00296: 0.5289206 0.5289571 0.5289578 0.5289962 0.5290098 - + :EIG00301: 0.5470272 0.5470461 0.5470645 0.5567182 0.5567460 :EIG00306: 0.5567728 0.5567765 0.5568059 0.5568228 0.5727507 :EIG00311: 0.5727599 0.5727739 0.5753389 0.5753744 0.5754094 @@ -968,7 +968,7 @@ :EIG00336: 0.6123289 0.6123427 0.6330845 0.6330934 0.6330935 :EIG00341: 0.6333840 0.6508351 0.6508386 0.6508421 0.6512041 :EIG00346: 0.6512261 0.6512515 0.6694191 0.6694209 0.6793131 - + :EIG00351: 0.6793401 0.6793705 0.6829014 0.6829034 0.6829211 :EIG00356: 0.6864345 0.6864381 0.7026399 0.7026798 0.7027170 :EIG00361: 0.7173898 0.7174374 0.7174816 0.7269405 0.7269709 @@ -979,7 +979,7 @@ :EIG00386: 0.7942110 0.7942378 0.8081002 0.8081023 0.8325868 :EIG00391: 0.8325982 0.8326101 0.8460889 0.8460956 0.8461075 :EIG00396: 0.8607593 0.8607902 0.8608097 0.8608100 0.8608395 - + :EIG00401: 0.8608763 0.8626361 0.8626590 0.8626777 0.8924830 :EIG00406: 0.8924949 0.8925200 0.8929087 0.8929192 0.8929334 :EIG00411: 0.9049505 0.9049512 0.9049682 0.9049714 0.9049850 @@ -990,7 +990,7 @@ :EIG00436: 1.0199469 1.0199601 1.0200011 1.0320458 1.0320485 :EIG00441: 1.0320687 1.0320691 1.0320795 1.0321128 1.0352883 :EIG00446: 1.0352930 1.0352986 1.0364534 1.0364588 1.0364650 - + :EIG00451: 1.0373515 1.0373580 1.0373673 1.0555355 1.0556079 :EIG00456: 1.0556808 1.0612696 1.0612738 1.0612950 1.0612978 :EIG00461: 1.0613172 1.0613230 1.0701208 1.0701230 1.0701418 @@ -1001,7 +1001,7 @@ :EIG00486: 1.1318820 1.1319029 1.1494102 1.1494613 1.1495065 :EIG00491: 1.1495109 1.1495427 1.1496054 1.1648039 1.1648059 :EIG00496: 1.1769026 1.1769187 1.1769365 1.1816467 1.1816556 - + :EIG00501: 1.1816879 1.1816887 1.1817243 1.1817278 1.2000435 :EIG00506: 1.2000480 1.2000523 1.2051322 1.2051605 1.2051870 :EIG00511: 1.2150301 1.2161129 1.2161391 1.2161666 1.2182323 @@ -1012,7 +1012,7 @@ :EIG00536: 1.2671399 1.2671460 1.2671669 1.2671687 1.2671912 :EIG00541: 1.2671914 1.2694462 1.2694486 1.2737322 1.2737560 :EIG00546: 1.2737822 1.2764599 1.2765086 1.2765539 1.2867778 - + :EIG00551: 1.2867818 1.2867912 1.3000413 1.3000635 1.3000884 :EIG00556: 1.3375929 1.3376527 1.3376892 1.3376920 1.3377179 :EIG00561: 1.3377953 1.3435179 1.3435278 1.3435769 1.3435777 @@ -1023,7 +1023,7 @@ :EIG00586: 1.4096639 1.4097066 1.4097507 1.4157235 1.4157471 :EIG00591: 1.4157711 1.4225425 1.4225489 1.4225699 1.4388648 :EIG00596: 1.4388948 1.4389198 1.4544899 1.4545240 1.4545257 - + :EIG00601: 1.4580258 1.4580403 1.4580544 1.4636845 1.4636942 :EIG00606: 1.4637279 1.4637291 1.4637488 1.4637655 1.4656409 :EIG00611: 1.4656509 1.4656563 1.4727393 1.4727404 1.4757219 @@ -1034,7 +1034,7 @@ :EIG00636: 1.5597496 1.5597515 1.5597798 1.5598075 1.5662552 :EIG00641: 1.5662598 1.5662761 1.5985888 1.6062189 1.6062397 :EIG00646: 1.6062676 1.6198300 1.6198487 1.6198845 1.6198848 - + :EIG00651: 1.6199151 1.6199237 1.6319219 1.6319758 1.6320046 :EIG00656: 1.6343703 1.6344142 1.6344564 1.6442762 1.6443485 :EIG00661: 1.6443818 1.6443899 1.6444078 1.6444858 1.6484279 @@ -1045,7 +1045,7 @@ :EIG00686: 1.7093809 1.7094257 1.7094438 1.7109373 1.7109522 :EIG00691: 1.7109533 1.7142021 1.7142181 1.7142743 1.7206338 :EIG00696: 1.7206679 1.7207013 1.7399244 1.7399253 1.7399270 - + :EIG00701: 1.7659875 1.7660130 1.7660439 1.7742210 1.7742892 :EIG00706: 1.7743750 1.8064709 1.8064827 1.8065090 1.8065108 :EIG00711: 1.8065383 1.8065399 1.8101071 1.8101397 1.8101653 @@ -1056,7 +1056,7 @@ :EIG00736: 1.8422773 1.8422898 1.8422984 1.8555801 1.8555885 :EIG00741: 1.8556292 1.8556299 1.8556699 1.8556947 1.8671202 :EIG00746: 1.8671496 1.8671617 1.8895509 1.8895618 1.8895860 - + :EIG00751: 1.8952065 1.8952683 1.8952867 1.8952887 1.8953062 :EIG00756: 1.8953692 1.9121043 1.9121562 1.9122015 1.9219752 :EIG00761: 1.9219871 1.9220111 1.9230432 1.9230714 1.9231036 @@ -1067,7 +1067,7 @@ :EIG00786: 1.9651859 1.9651914 1.9652272 1.9652384 1.9652676 :EIG00791: 1.9652828 1.9718043 1.9903604 1.9903763 1.9903920 :EIG00796: 1.9959506 1.9959776 1.9960102 1.9975172 1.9975226 - + :EIG00801: 1.9975355 2.0319369 2.0319381 2.0319428 2.0511389 :EIG00806: 2.0660478 2.0660488 2.0660642 2.0732883 2.0733346 :EIG00811: 2.0733730 2.0733787 2.0734300 2.0734581 2.0735418 @@ -1078,7 +1078,7 @@ :EIG00836: 2.1125011 2.1125020 2.1125064 2.1144387 2.1203417 :EIG00841: 2.1203502 2.1204291 2.1204305 2.1205244 2.1205291 :EIG00846: 2.1219541 2.1219808 2.1220155 2.1343807 2.1343841 - + :EIG00851: 2.1599732 2.1600114 2.1600215 2.1600260 2.1600295 :EIG00856: 2.1600809 2.1623314 2.1623850 2.1624541 2.1726830 :EIG00861: 2.1726854 2.1727080 2.1727874 2.1728029 2.1817556 @@ -1089,7 +1089,7 @@ :EIG00886: 2.2407804 2.2408400 2.2408962 2.2409003 2.2409556 :EIG00891: 2.2410142 2.2482159 2.2482614 2.2483089 2.2602023 :EIG00896: 2.2602344 2.2602691 2.2679113 2.2679492 2.2679986 - + :EIG00901: 2.2730437 2.2730455 2.2731981 2.2732460 2.2732993 :EIG00906: 2.2825861 2.2826085 2.2826288 2.2910190 2.2966144 :EIG00911: 2.2966323 2.2966498 2.2966504 2.2966698 2.2966939 @@ -1100,7 +1100,7 @@ :EIG00936: 2.3757206 2.3775910 2.3787467 2.3787753 2.3787909 :EIG00941: 2.3847954 2.3847994 2.3848018 2.3871061 2.3871100 :EIG00946: 2.3871137 2.3971727 2.3972475 2.3973226 2.4001660 - + :EIG00951: 2.4001752 2.4001837 2.4052225 2.4052670 2.4052997 :EIG00956: 2.4053022 2.4053367 2.4053786 2.4149861 2.4150140 :EIG00961: 2.4150585 2.4219268 2.4219292 2.4237521 2.4237923 @@ -1111,7 +1111,7 @@ :EIG00986: 2.4695639 2.4695913 2.4829185 2.4829520 2.4829905 :EIG00991: 2.4854617 2.4855119 2.4855312 2.4855370 2.4855596 :EIG00996: 2.4856087 2.4888397 2.4888405 2.4888753 2.4888766 - + :EIG01001: 2.4889054 2.4889189 2.4907390 2.4958956 2.4958967 :EIG01006: 2.4959043 2.4994028 2.4994188 2.4994189 ******************************************************** @@ -1147,51 +1147,51 @@ -:POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na1 +:POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na1 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164119 -:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ001: EFG INSIDE SPHERE 1 = -0.000294 UP TO R = 2.50000 -:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na2 +:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164089 -:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ002: EFG INSIDE SPHERE 2 = 0.000193 UP TO R = 2.50000 -:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na3 +:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na3 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164089 -:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 VXX VYY VZZ UP TO R @@ -1201,17 +1201,17 @@ -:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na4 +:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na4 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164089 -:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 VXX VYY VZZ UP TO R @@ -1221,52 +1221,52 @@ -:POS005: ATOM -5 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na5 +:POS005: ATOM -5 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na5 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164089 -:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ005: EFG INSIDE SPHERE 5 = 0.000194 UP TO R = 2.50000 -:POS006: ATOM -6 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na6 +:POS006: ATOM -6 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na6 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164089 -:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ006: EFG INSIDE SPHERE 6 = 0.000193 UP TO R = 2.50000 -:POS007: ATOM -7 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na7 +:POS007: ATOM -7 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na7 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164078 -:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0664 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -1276,18 +1276,18 @@ -:POS008: ATOM -8 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na8 +:POS008: ATOM -8 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na8 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164078 -:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0664 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -1297,18 +1297,18 @@ -:POS009: ATOM -9 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na9 +:POS009: ATOM -9 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na9 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164112 -:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -1318,18 +1318,18 @@ -:POS010: ATOM -10 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 +:POS010: ATOM -10 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164066 -:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -1339,18 +1339,18 @@ -:POS011: ATOM -11 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 +:POS011: ATOM -11 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164087 -:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -1360,18 +1360,18 @@ -:POS012: ATOM -12 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na12 +:POS012: ATOM -12 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na12 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164090 -:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -1381,18 +1381,18 @@ -:POS013: ATOM -13 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl13 +:POS013: ATOM -13 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl13 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 6.400318 -:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -1402,18 +1402,18 @@ -:POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl14 +:POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl14 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 6.400320 -:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -1423,51 +1423,51 @@ -:POS015: ATOM -15 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl15 +:POS015: ATOM -15 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl15 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 6.400754 -:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL015: 1.8311 4.5646 0.0042 0.0007 1.5216 3.0430 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 1.8245 -1.0471 0.0015 -1.6220 0.0006 -1.6980 0.0002 -1.7336 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0066 -0.2235 4.5631 -0.1950 0.0036 -0.2004 0.0004 -0.1870 :VZZ015: EFG INSIDE SPHERE 15 = -0.003655 UP TO R = 2.50000 -:POS016: ATOM -16 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl16 +:POS016: ATOM -16 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl16 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 6.399897 -:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL016: 1.8311 4.5638 0.0042 0.0007 1.5212 3.0426 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 1.8245 -1.0457 0.0015 -1.6202 0.0006 -1.6966 0.0002 -1.7324 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0066 -0.2233 4.5623 -0.1936 0.0036 -0.2003 0.0004 -0.1868 :VZZ016: EFG INSIDE SPHERE 16 = 0.003068 UP TO R = 2.50000 -:POS017: ATOM -17 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl17 +:POS017: ATOM -17 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl17 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 6.400321 -:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R @@ -1477,17 +1477,17 @@ -:POS018: ATOM -18 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl18 +:POS018: ATOM -18 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl18 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 6.400319 -:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R @@ -1497,52 +1497,52 @@ -:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl19 +:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl19 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 6.400319 -:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL019: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ019: EFG INSIDE SPHERE 19 = -0.000582 UP TO R = 2.50000 -:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl20 +:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl20 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 6.400321 -:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL020: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 :VZZ020: EFG INSIDE SPHERE 20 = 0.000989 UP TO R = 2.50000 -:POS021: ATOM -21 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 +:POS021: ATOM -21 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 6.400333 -:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -1552,18 +1552,18 @@ -:POS022: ATOM -22 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 +:POS022: ATOM -22 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 6.400332 -:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -1573,18 +1573,18 @@ -:POS023: ATOM -23 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 +:POS023: ATOM -23 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 6.400333 -:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -1594,18 +1594,18 @@ -:POS024: ATOM -24 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 +:POS024: ATOM -24 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 6.400333 -:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -1824,7 +1824,7 @@ :RTO023: 23 25.473548 0.000000 3536.577561 3562.051109 :RTO024: 24 25.473550 0.000000 3536.577561 3562.051111 Note: symmetry trapping - + CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9386999 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 @@ -1853,7 +1853,7 @@ :NTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003310 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 - + CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9388246 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 @@ -1882,7 +1882,7 @@ :OTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003310 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 - + CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 @@ -1911,7 +1911,7 @@ :DIS : CHARGE DISTANCE ( 0.0000000 for atom 15 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.143D-07 0.128D-07 0.155D-07 - + ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * @@ -1921,11 +1921,11 @@ * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** - -:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 7.825E-07 % -:CHARG: CLM CHARGE /ATOM 13.53765 DISTAN 1.253E-07 % + +:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 7.825E-07 % +:CHARG: CLM CHARGE /ATOM 13.53765 DISTAN 1.253E-07 % :MIX : PRATT REGULARIZATION: 3.50E-04 GREED: 0.035 - + CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9388246 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 @@ -2042,9 +2042,9 @@ --------- :NATO : 24 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL - SUBSTANCE: Title + SUBSTANCE: Title - LATTICE = P + LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 @@ -2658,7 +2658,7 @@ :VZERY:v0,v0c,v0x -1.71492 -0.94486 -0.77006 v5,v5c,v5x -1.71492 -0.94486 -0.77006 :VZERX:v0,v0c,v0x -1.12280 -0.47242 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 @@ -2670,7 +2670,7 @@ :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 @@ -2682,7 +2682,7 @@ :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 @@ -2694,7 +2694,7 @@ :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 @@ -2706,7 +2706,7 @@ :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 @@ -2718,7 +2718,7 @@ :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 @@ -2730,7 +2730,7 @@ :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 @@ -2742,7 +2742,7 @@ :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 @@ -2754,7 +2754,7 @@ :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 @@ -2766,7 +2766,7 @@ :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 @@ -2778,7 +2778,7 @@ :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 @@ -2790,7 +2790,7 @@ :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 @@ -2802,7 +2802,7 @@ :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2812,7 +2812,7 @@ :E1_0013: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2822,7 +2822,7 @@ :E1_0014: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2832,7 +2832,7 @@ :E1_0015: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2842,7 +2842,7 @@ :E1_0016: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2852,7 +2852,7 @@ :E1_0017: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2862,7 +2862,7 @@ :E1_0018: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2872,7 +2872,7 @@ :E1_0019: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2882,7 +2882,7 @@ :E1_0020: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2892,7 +2892,7 @@ :E1_0021: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2902,7 +2902,7 @@ :E1_0022: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2912,7 +2912,7 @@ :E1_0023: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2923,7 +2923,7 @@ APW+lo K= 0.25000 0.25000 0.25000 1 -:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: +:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7372871 -3.7372757 -3.7372751 -3.7372668 -3.7371833 :EIG00006: -3.7371679 -3.7371671 -3.7371569 -3.7371560 -3.7371441 @@ -2935,7 +2935,7 @@ :EIG00036: -1.6742397 -1.6740455 -1.6740345 -1.6740170 -1.6740095 :EIG00041: -1.6740085 -1.6740040 -1.6739961 -1.6739886 -1.6739699 :EIG00046: -1.6739010 -1.6738701 -1.6738631 -1.6738326 -1.6738243 - + :EIG00051: -1.6737990 -1.6737932 -1.6737922 -1.6737724 -1.6737607 :EIG00056: -1.6737539 -1.6737438 -1.6737360 -1.6737331 -1.6737190 :EIG00061: -1.6733994 -1.6733975 -1.6733904 -1.6733851 -1.6733831 @@ -2946,7 +2946,7 @@ :EIG00086: -1.6730668 -1.6730597 -1.6730513 -1.6730420 -1.6730196 :EIG00091: -1.6729951 -1.6729887 -1.6729826 -1.6729581 -1.6729488 :EIG00096: -1.6729340 -1.6729282 -1.6729192 -1.6729105 -1.6729055 - + :EIG00101: -1.6728821 -1.6728663 -1.6728662 -1.6728539 -1.6728426 :EIG00106: -1.6728407 -1.6728331 -1.6728314 -1.6728253 -1.6728184 :EIG00111: -1.6728016 -1.6727805 -1.6727785 -1.6727734 -1.6727598 @@ -2957,7 +2957,7 @@ :EIG00136: -1.0475723 -1.0472764 -1.0472186 -1.0471629 -1.0445830 :EIG00141: -1.0444527 -1.0444525 -1.0444513 -1.0444495 -1.0443541 :EIG00146: -1.0436205 -1.0436153 -1.0436068 -1.0417039 -1.0416339 - + :EIG00151: -1.0415902 -1.0412362 -1.0412274 -1.0412112 -1.0405354 :EIG00156: -1.0404459 -1.0404459 -1.0404454 -1.0404439 -1.0402997 :EIG00161: -0.2677514 -0.2677491 -0.2677452 -0.2600573 -0.2512547 @@ -2968,7 +2968,7 @@ :EIG00186: -0.2334470 -0.2334425 -0.2334372 -0.2107894 -0.2107855 :EIG00191: -0.2107632 -0.2107624 -0.2107403 -0.2107373 -0.2067276 :EIG00196: -0.2067070 -0.2066857 -0.2053034 -0.2052850 -0.2052667 - + :EIG00201: -0.1914429 -0.1914401 -0.1914381 -0.1884253 -0.1884078 :EIG00206: -0.1883793 -0.1883788 -0.1883502 -0.1883369 -0.1813536 :EIG00211: -0.1813381 -0.1813041 -0.1813032 -0.1812676 -0.1812562 @@ -2979,7 +2979,7 @@ :EIG00236: -0.1654231 -0.1654104 -0.1654095 -0.1653964 -0.1653243 :EIG00241: -0.1623681 -0.1623675 -0.1623672 -0.1561347 -0.1561339 :EIG00246: -0.1545487 -0.1545176 -0.1544891 -0.1538597 -0.1537984 - + :EIG00251: -0.1537339 -0.1516913 -0.1516591 -0.1516311 -0.1432242 :EIG00256: -0.1432239 0.2633356 0.3358610 0.3358952 0.3359298 :EIG00261: 0.3814215 0.3819038 0.3819377 0.3819743 0.4178994 @@ -2990,7 +2990,7 @@ :EIG00286: 0.4836159 0.4836487 0.4836661 0.4836766 0.4837023 :EIG00291: 0.4837139 0.5115175 0.5115528 0.5115920 0.5289001 :EIG00296: 0.5289206 0.5289571 0.5289578 0.5289962 0.5290098 - + :EIG00301: 0.5470272 0.5470461 0.5470645 0.5567182 0.5567460 :EIG00306: 0.5567728 0.5567765 0.5568059 0.5568228 0.5727507 :EIG00311: 0.5727599 0.5727739 0.5753389 0.5753744 0.5754094 @@ -3001,7 +3001,7 @@ :EIG00336: 0.6123289 0.6123427 0.6330845 0.6330934 0.6330935 :EIG00341: 0.6333840 0.6508351 0.6508386 0.6508421 0.6512041 :EIG00346: 0.6512261 0.6512515 0.6694191 0.6694209 0.6793131 - + :EIG00351: 0.6793401 0.6793705 0.6829014 0.6829034 0.6829211 :EIG00356: 0.6864345 0.6864381 0.7026399 0.7026798 0.7027170 :EIG00361: 0.7173898 0.7174374 0.7174816 0.7269405 0.7269709 @@ -3012,7 +3012,7 @@ :EIG00386: 0.7942110 0.7942378 0.8081002 0.8081023 0.8325868 :EIG00391: 0.8325982 0.8326101 0.8460889 0.8460956 0.8461075 :EIG00396: 0.8607593 0.8607902 0.8608097 0.8608100 0.8608395 - + :EIG00401: 0.8608763 0.8626361 0.8626590 0.8626777 0.8924830 :EIG00406: 0.8924949 0.8925200 0.8929087 0.8929192 0.8929334 :EIG00411: 0.9049505 0.9049512 0.9049682 0.9049714 0.9049850 @@ -3023,7 +3023,7 @@ :EIG00436: 1.0199469 1.0199601 1.0200011 1.0320458 1.0320485 :EIG00441: 1.0320687 1.0320691 1.0320795 1.0321128 1.0352883 :EIG00446: 1.0352930 1.0352986 1.0364534 1.0364588 1.0364650 - + :EIG00451: 1.0373515 1.0373580 1.0373673 1.0555355 1.0556079 :EIG00456: 1.0556808 1.0612696 1.0612738 1.0612950 1.0612978 :EIG00461: 1.0613172 1.0613230 1.0701208 1.0701230 1.0701418 @@ -3034,7 +3034,7 @@ :EIG00486: 1.1318820 1.1319029 1.1494102 1.1494613 1.1495065 :EIG00491: 1.1495109 1.1495427 1.1496054 1.1648039 1.1648059 :EIG00496: 1.1769026 1.1769187 1.1769365 1.1816467 1.1816556 - + :EIG00501: 1.1816879 1.1816887 1.1817243 1.1817278 1.2000435 :EIG00506: 1.2000480 1.2000523 1.2051322 1.2051605 1.2051870 :EIG00511: 1.2150301 1.2161129 1.2161391 1.2161666 1.2182323 @@ -3045,7 +3045,7 @@ :EIG00536: 1.2671399 1.2671460 1.2671669 1.2671687 1.2671912 :EIG00541: 1.2671914 1.2694462 1.2694486 1.2737322 1.2737560 :EIG00546: 1.2737822 1.2764599 1.2765086 1.2765539 1.2867778 - + :EIG00551: 1.2867818 1.2867912 1.3000413 1.3000635 1.3000884 :EIG00556: 1.3375929 1.3376527 1.3376892 1.3376920 1.3377179 :EIG00561: 1.3377953 1.3435179 1.3435278 1.3435769 1.3435777 @@ -3056,7 +3056,7 @@ :EIG00586: 1.4096639 1.4097066 1.4097507 1.4157235 1.4157471 :EIG00591: 1.4157711 1.4225425 1.4225489 1.4225699 1.4388648 :EIG00596: 1.4388948 1.4389198 1.4544899 1.4545240 1.4545257 - + :EIG00601: 1.4580258 1.4580403 1.4580544 1.4636845 1.4636942 :EIG00606: 1.4637279 1.4637291 1.4637488 1.4637655 1.4656409 :EIG00611: 1.4656509 1.4656563 1.4727393 1.4727404 1.4757219 @@ -3067,7 +3067,7 @@ :EIG00636: 1.5597496 1.5597515 1.5597798 1.5598075 1.5662552 :EIG00641: 1.5662598 1.5662761 1.5985888 1.6062189 1.6062397 :EIG00646: 1.6062676 1.6198300 1.6198487 1.6198845 1.6198848 - + :EIG00651: 1.6199151 1.6199237 1.6319219 1.6319758 1.6320046 :EIG00656: 1.6343703 1.6344142 1.6344564 1.6442762 1.6443485 :EIG00661: 1.6443818 1.6443899 1.6444078 1.6444858 1.6484279 @@ -3078,7 +3078,7 @@ :EIG00686: 1.7093809 1.7094257 1.7094438 1.7109373 1.7109522 :EIG00691: 1.7109533 1.7142021 1.7142181 1.7142743 1.7206338 :EIG00696: 1.7206679 1.7207013 1.7399244 1.7399253 1.7399270 - + :EIG00701: 1.7659875 1.7660130 1.7660439 1.7742210 1.7742892 :EIG00706: 1.7743750 1.8064709 1.8064827 1.8065090 1.8065108 :EIG00711: 1.8065383 1.8065399 1.8101071 1.8101397 1.8101653 @@ -3089,7 +3089,7 @@ :EIG00736: 1.8422773 1.8422898 1.8422984 1.8555801 1.8555885 :EIG00741: 1.8556292 1.8556299 1.8556699 1.8556947 1.8671202 :EIG00746: 1.8671496 1.8671617 1.8895509 1.8895618 1.8895860 - + :EIG00751: 1.8952065 1.8952683 1.8952867 1.8952887 1.8953062 :EIG00756: 1.8953692 1.9121043 1.9121562 1.9122015 1.9219752 :EIG00761: 1.9219871 1.9220111 1.9230432 1.9230714 1.9231036 @@ -3100,7 +3100,7 @@ :EIG00786: 1.9651859 1.9651914 1.9652272 1.9652384 1.9652676 :EIG00791: 1.9652828 1.9718043 1.9903604 1.9903763 1.9903920 :EIG00796: 1.9959506 1.9959776 1.9960102 1.9975172 1.9975226 - + :EIG00801: 1.9975355 2.0319369 2.0319381 2.0319428 2.0511389 :EIG00806: 2.0660478 2.0660488 2.0660642 2.0732883 2.0733346 :EIG00811: 2.0733730 2.0733787 2.0734300 2.0734581 2.0735418 @@ -3111,7 +3111,7 @@ :EIG00836: 2.1125011 2.1125020 2.1125064 2.1144387 2.1203417 :EIG00841: 2.1203502 2.1204291 2.1204305 2.1205244 2.1205291 :EIG00846: 2.1219541 2.1219808 2.1220155 2.1343807 2.1343841 - + :EIG00851: 2.1599732 2.1600114 2.1600215 2.1600260 2.1600295 :EIG00856: 2.1600809 2.1623314 2.1623850 2.1624541 2.1726830 :EIG00861: 2.1726854 2.1727080 2.1727874 2.1728029 2.1817556 @@ -3122,7 +3122,7 @@ :EIG00886: 2.2407804 2.2408400 2.2408962 2.2409003 2.2409556 :EIG00891: 2.2410142 2.2482159 2.2482614 2.2483089 2.2602023 :EIG00896: 2.2602344 2.2602691 2.2679113 2.2679492 2.2679986 - + :EIG00901: 2.2730437 2.2730455 2.2731981 2.2732460 2.2732993 :EIG00906: 2.2825861 2.2826085 2.2826288 2.2910190 2.2966144 :EIG00911: 2.2966323 2.2966498 2.2966504 2.2966698 2.2966939 @@ -3133,7 +3133,7 @@ :EIG00936: 2.3757206 2.3775910 2.3787467 2.3787753 2.3787909 :EIG00941: 2.3847954 2.3847994 2.3848018 2.3871061 2.3871100 :EIG00946: 2.3871137 2.3971727 2.3972475 2.3973226 2.4001660 - + :EIG00951: 2.4001752 2.4001837 2.4052225 2.4052670 2.4052997 :EIG00956: 2.4053022 2.4053367 2.4053786 2.4149861 2.4150140 :EIG00961: 2.4150585 2.4219268 2.4219292 2.4237521 2.4237923 @@ -3144,7 +3144,7 @@ :EIG00986: 2.4695639 2.4695913 2.4829185 2.4829520 2.4829905 :EIG00991: 2.4854617 2.4855119 2.4855312 2.4855370 2.4855596 :EIG00996: 2.4856087 2.4888397 2.4888405 2.4888753 2.4888766 - + :EIG01001: 2.4889054 2.4889189 2.4907390 2.4958956 2.4958967 :EIG01006: 2.4959043 2.4994028 2.4994188 2.4994189 ******************************************************** @@ -3180,51 +3180,51 @@ -:POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na1 +:POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na1 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164119 -:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ001: EFG INSIDE SPHERE 1 = -0.000294 UP TO R = 2.50000 -:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na2 +:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164089 -:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ002: EFG INSIDE SPHERE 2 = 0.000193 UP TO R = 2.50000 -:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na3 +:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na3 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164089 -:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 VXX VYY VZZ UP TO R @@ -3234,17 +3234,17 @@ -:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na4 +:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na4 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164089 -:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 VXX VYY VZZ UP TO R @@ -3254,52 +3254,52 @@ -:POS005: ATOM -5 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na5 +:POS005: ATOM -5 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na5 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164089 -:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ005: EFG INSIDE SPHERE 5 = 0.000194 UP TO R = 2.50000 -:POS006: ATOM -6 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na6 +:POS006: ATOM -6 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na6 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164089 -:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ006: EFG INSIDE SPHERE 6 = 0.000193 UP TO R = 2.50000 -:POS007: ATOM -7 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na7 +:POS007: ATOM -7 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na7 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164078 -:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0664 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -3309,18 +3309,18 @@ -:POS008: ATOM -8 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na8 +:POS008: ATOM -8 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na8 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164078 -:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0664 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -3330,18 +3330,18 @@ -:POS009: ATOM -9 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na9 +:POS009: ATOM -9 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na9 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164112 -:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -3351,18 +3351,18 @@ -:POS010: ATOM -10 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 +:POS010: ATOM -10 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164066 -:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -3372,18 +3372,18 @@ -:POS011: ATOM -11 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 +:POS011: ATOM -11 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164087 -:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -3393,18 +3393,18 @@ -:POS012: ATOM -12 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na12 +:POS012: ATOM -12 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na12 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164090 -:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -3414,18 +3414,18 @@ -:POS013: ATOM -13 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl13 +:POS013: ATOM -13 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl13 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 6.400318 -:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -3435,18 +3435,18 @@ -:POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl14 +:POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl14 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 6.400320 -:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3456,51 +3456,51 @@ -:POS015: ATOM -15 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl15 +:POS015: ATOM -15 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl15 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 6.400754 -:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL015: 1.8311 4.5646 0.0042 0.0007 1.5216 3.0430 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 1.8245 -1.0471 0.0015 -1.6220 0.0006 -1.6980 0.0002 -1.7336 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0066 -0.2235 4.5631 -0.1950 0.0036 -0.2004 0.0004 -0.1870 :VZZ015: EFG INSIDE SPHERE 15 = -0.003655 UP TO R = 2.50000 -:POS016: ATOM -16 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl16 +:POS016: ATOM -16 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl16 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 6.399897 -:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL016: 1.8311 4.5638 0.0042 0.0007 1.5212 3.0426 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 1.8245 -1.0457 0.0015 -1.6202 0.0006 -1.6966 0.0002 -1.7324 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0066 -0.2233 4.5623 -0.1936 0.0036 -0.2003 0.0004 -0.1868 :VZZ016: EFG INSIDE SPHERE 16 = 0.003068 UP TO R = 2.50000 -:POS017: ATOM -17 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl17 +:POS017: ATOM -17 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl17 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 6.400321 -:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R @@ -3510,17 +3510,17 @@ -:POS018: ATOM -18 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl18 +:POS018: ATOM -18 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl18 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 6.400319 -:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R @@ -3530,52 +3530,52 @@ -:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl19 +:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl19 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 6.400319 -:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL019: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ019: EFG INSIDE SPHERE 19 = -0.000582 UP TO R = 2.50000 -:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl20 +:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl20 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 6.400321 -:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL020: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 :VZZ020: EFG INSIDE SPHERE 20 = 0.000989 UP TO R = 2.50000 -:POS021: ATOM -21 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 +:POS021: ATOM -21 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 6.400333 -:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3585,18 +3585,18 @@ -:POS022: ATOM -22 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 +:POS022: ATOM -22 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 6.400332 -:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3606,18 +3606,18 @@ -:POS023: ATOM -23 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 +:POS023: ATOM -23 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 6.400333 -:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3627,18 +3627,18 @@ -:POS024: ATOM -24 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 +:POS024: ATOM -24 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 6.400333 -:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3857,7 +3857,7 @@ :RTO023: 23 25.473548 0.000000 3536.577561 3562.051109 :RTO024: 24 25.473550 0.000000 3536.577561 3562.051111 Note: symmetry trapping - + CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9386999 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 @@ -3886,7 +3886,7 @@ :NTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003310 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 - + CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9388246 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 @@ -3915,7 +3915,7 @@ :OTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003310 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 - + CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 @@ -3944,7 +3944,7 @@ :DIS : CHARGE DISTANCE ( 0.0000000 for atom 15 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.133D-07 0.122D-07 0.147D-07 - + ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * @@ -3954,9 +3954,9 @@ * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** - -:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 7.399E-07 % -:CHARG: CLM CHARGE /ATOM 13.53765 DISTAN 1.180E-07 % + +:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 7.399E-07 % +:CHARG: CLM CHARGE /ATOM 13.53765 DISTAN 1.180E-07 % :INFO : Dynamic rescale 1.465E+01 1.000E-01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.371D-01 0.200D+00 0.219D+00 0.371D-01 @@ -3964,7 +3964,7 @@ :DIRP : |BROYD|= 1.942E-07 |PRATT|= 1.425E-08 ANGLE= 0.1 DEGREES :DIRB : |BROYD|= 2.743E-07 |PRATT|= 2.013E-08 ANGLE= 0.2 DEGREES :MIX : MSR1 REGULARIZATION: 3.50E-04 GREED: 0.037 - + CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9388247 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 @@ -4081,9 +4081,9 @@ --------- :NATO : 24 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL - SUBSTANCE: Title + SUBSTANCE: Title - LATTICE = P + LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 @@ -4697,7 +4697,7 @@ :VZERY:v0,v0c,v0x -1.71492 -0.94486 -0.77006 v5,v5c,v5x -1.71492 -0.94486 -0.77006 :VZERX:v0,v0c,v0x -1.12280 -0.47242 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 @@ -4709,7 +4709,7 @@ :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 @@ -4721,7 +4721,7 @@ :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 @@ -4733,7 +4733,7 @@ :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 @@ -4745,7 +4745,7 @@ :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 @@ -4757,7 +4757,7 @@ :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 @@ -4769,7 +4769,7 @@ :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 @@ -4781,7 +4781,7 @@ :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 @@ -4793,7 +4793,7 @@ :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 @@ -4805,7 +4805,7 @@ :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 @@ -4817,7 +4817,7 @@ :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 @@ -4829,7 +4829,7 @@ :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 @@ -4841,7 +4841,7 @@ :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -4851,7 +4851,7 @@ :E1_0013: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -4861,7 +4861,7 @@ :E1_0014: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -4871,7 +4871,7 @@ :E1_0015: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -4881,7 +4881,7 @@ :E1_0016: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -4891,7 +4891,7 @@ :E1_0017: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -4901,7 +4901,7 @@ :E1_0018: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -4911,7 +4911,7 @@ :E1_0019: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -4921,7 +4921,7 @@ :E1_0020: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -4931,7 +4931,7 @@ :E1_0021: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -4941,7 +4941,7 @@ :E1_0022: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -4951,7 +4951,7 @@ :E1_0023: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -4962,7 +4962,7 @@ APW+lo K= 0.25000 0.25000 0.25000 1 -:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: +:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7372871 -3.7372757 -3.7372750 -3.7372667 -3.7371833 :EIG00006: -3.7371679 -3.7371671 -3.7371569 -3.7371560 -3.7371441 @@ -4974,7 +4974,7 @@ :EIG00036: -1.6742397 -1.6740455 -1.6740345 -1.6740170 -1.6740095 :EIG00041: -1.6740085 -1.6740040 -1.6739961 -1.6739886 -1.6739699 :EIG00046: -1.6739010 -1.6738701 -1.6738631 -1.6738326 -1.6738243 - + :EIG00051: -1.6737990 -1.6737932 -1.6737922 -1.6737724 -1.6737607 :EIG00056: -1.6737539 -1.6737438 -1.6737360 -1.6737332 -1.6737190 :EIG00061: -1.6733994 -1.6733975 -1.6733904 -1.6733851 -1.6733831 @@ -4985,7 +4985,7 @@ :EIG00086: -1.6730668 -1.6730597 -1.6730513 -1.6730420 -1.6730196 :EIG00091: -1.6729951 -1.6729887 -1.6729826 -1.6729581 -1.6729488 :EIG00096: -1.6729340 -1.6729282 -1.6729192 -1.6729105 -1.6729055 - + :EIG00101: -1.6728821 -1.6728663 -1.6728662 -1.6728539 -1.6728426 :EIG00106: -1.6728407 -1.6728331 -1.6728314 -1.6728253 -1.6728184 :EIG00111: -1.6728016 -1.6727805 -1.6727785 -1.6727734 -1.6727598 @@ -4996,7 +4996,7 @@ :EIG00136: -1.0475723 -1.0472764 -1.0472186 -1.0471629 -1.0445830 :EIG00141: -1.0444527 -1.0444525 -1.0444513 -1.0444495 -1.0443541 :EIG00146: -1.0436205 -1.0436153 -1.0436068 -1.0417039 -1.0416339 - + :EIG00151: -1.0415902 -1.0412362 -1.0412274 -1.0412112 -1.0405354 :EIG00156: -1.0404459 -1.0404459 -1.0404454 -1.0404439 -1.0402997 :EIG00161: -0.2677514 -0.2677491 -0.2677452 -0.2600573 -0.2512547 @@ -5007,7 +5007,7 @@ :EIG00186: -0.2334470 -0.2334425 -0.2334372 -0.2107894 -0.2107855 :EIG00191: -0.2107632 -0.2107624 -0.2107403 -0.2107373 -0.2067276 :EIG00196: -0.2067070 -0.2066857 -0.2053034 -0.2052850 -0.2052667 - + :EIG00201: -0.1914429 -0.1914401 -0.1914381 -0.1884253 -0.1884078 :EIG00206: -0.1883793 -0.1883788 -0.1883502 -0.1883369 -0.1813536 :EIG00211: -0.1813381 -0.1813041 -0.1813032 -0.1812676 -0.1812562 @@ -5018,7 +5018,7 @@ :EIG00236: -0.1654231 -0.1654104 -0.1654095 -0.1653964 -0.1653243 :EIG00241: -0.1623681 -0.1623675 -0.1623672 -0.1561347 -0.1561339 :EIG00246: -0.1545487 -0.1545176 -0.1544891 -0.1538597 -0.1537984 - + :EIG00251: -0.1537339 -0.1516913 -0.1516591 -0.1516311 -0.1432242 :EIG00256: -0.1432239 0.2633356 0.3358610 0.3358952 0.3359298 :EIG00261: 0.3814215 0.3819038 0.3819377 0.3819743 0.4178994 @@ -5029,7 +5029,7 @@ :EIG00286: 0.4836160 0.4836486 0.4836661 0.4836766 0.4837023 :EIG00291: 0.4837139 0.5115175 0.5115528 0.5115920 0.5289001 :EIG00296: 0.5289206 0.5289571 0.5289578 0.5289962 0.5290098 - + :EIG00301: 0.5470272 0.5470461 0.5470645 0.5567182 0.5567460 :EIG00306: 0.5567728 0.5567765 0.5568059 0.5568228 0.5727507 :EIG00311: 0.5727599 0.5727739 0.5753389 0.5753744 0.5754094 @@ -5040,7 +5040,7 @@ :EIG00336: 0.6123289 0.6123427 0.6330845 0.6330934 0.6330935 :EIG00341: 0.6333840 0.6508351 0.6508386 0.6508421 0.6512041 :EIG00346: 0.6512261 0.6512515 0.6694191 0.6694209 0.6793131 - + :EIG00351: 0.6793401 0.6793705 0.6829014 0.6829034 0.6829211 :EIG00356: 0.6864345 0.6864381 0.7026399 0.7026798 0.7027170 :EIG00361: 0.7173898 0.7174374 0.7174816 0.7269405 0.7269709 @@ -5051,7 +5051,7 @@ :EIG00386: 0.7942110 0.7942378 0.8081002 0.8081023 0.8325868 :EIG00391: 0.8325982 0.8326101 0.8460889 0.8460956 0.8461075 :EIG00396: 0.8607593 0.8607902 0.8608097 0.8608100 0.8608395 - + :EIG00401: 0.8608763 0.8626361 0.8626590 0.8626777 0.8924830 :EIG00406: 0.8924949 0.8925200 0.8929087 0.8929192 0.8929334 :EIG00411: 0.9049505 0.9049512 0.9049682 0.9049714 0.9049850 @@ -5062,7 +5062,7 @@ :EIG00436: 1.0199469 1.0199601 1.0200011 1.0320458 1.0320485 :EIG00441: 1.0320687 1.0320691 1.0320795 1.0321128 1.0352883 :EIG00446: 1.0352930 1.0352986 1.0364534 1.0364588 1.0364650 - + :EIG00451: 1.0373515 1.0373580 1.0373673 1.0555355 1.0556079 :EIG00456: 1.0556808 1.0612696 1.0612738 1.0612950 1.0612978 :EIG00461: 1.0613172 1.0613230 1.0701208 1.0701230 1.0701418 @@ -5073,7 +5073,7 @@ :EIG00486: 1.1318820 1.1319029 1.1494102 1.1494613 1.1495065 :EIG00491: 1.1495109 1.1495427 1.1496054 1.1648039 1.1648059 :EIG00496: 1.1769026 1.1769187 1.1769365 1.1816467 1.1816556 - + :EIG00501: 1.1816879 1.1816887 1.1817243 1.1817278 1.2000435 :EIG00506: 1.2000480 1.2000523 1.2051322 1.2051605 1.2051870 :EIG00511: 1.2150301 1.2161129 1.2161391 1.2161666 1.2182323 @@ -5084,7 +5084,7 @@ :EIG00536: 1.2671399 1.2671460 1.2671669 1.2671687 1.2671912 :EIG00541: 1.2671914 1.2694462 1.2694486 1.2737322 1.2737560 :EIG00546: 1.2737822 1.2764599 1.2765086 1.2765539 1.2867778 - + :EIG00551: 1.2867818 1.2867912 1.3000413 1.3000635 1.3000884 :EIG00556: 1.3375929 1.3376527 1.3376892 1.3376920 1.3377179 :EIG00561: 1.3377953 1.3435179 1.3435278 1.3435769 1.3435777 @@ -5095,7 +5095,7 @@ :EIG00586: 1.4096639 1.4097066 1.4097507 1.4157235 1.4157471 :EIG00591: 1.4157711 1.4225425 1.4225489 1.4225699 1.4388648 :EIG00596: 1.4388948 1.4389198 1.4544899 1.4545240 1.4545257 - + :EIG00601: 1.4580258 1.4580403 1.4580544 1.4636845 1.4636942 :EIG00606: 1.4637279 1.4637291 1.4637488 1.4637655 1.4656409 :EIG00611: 1.4656509 1.4656563 1.4727393 1.4727404 1.4757219 @@ -5106,7 +5106,7 @@ :EIG00636: 1.5597496 1.5597515 1.5597798 1.5598075 1.5662552 :EIG00641: 1.5662598 1.5662761 1.5985888 1.6062189 1.6062397 :EIG00646: 1.6062676 1.6198300 1.6198487 1.6198845 1.6198848 - + :EIG00651: 1.6199151 1.6199237 1.6319219 1.6319758 1.6320046 :EIG00656: 1.6343703 1.6344142 1.6344564 1.6442762 1.6443485 :EIG00661: 1.6443818 1.6443899 1.6444078 1.6444858 1.6484279 @@ -5117,7 +5117,7 @@ :EIG00686: 1.7093809 1.7094257 1.7094438 1.7109373 1.7109522 :EIG00691: 1.7109533 1.7142021 1.7142181 1.7142743 1.7206338 :EIG00696: 1.7206679 1.7207013 1.7399244 1.7399253 1.7399270 - + :EIG00701: 1.7659875 1.7660130 1.7660439 1.7742210 1.7742892 :EIG00706: 1.7743750 1.8064709 1.8064827 1.8065090 1.8065108 :EIG00711: 1.8065383 1.8065399 1.8101071 1.8101397 1.8101653 @@ -5128,7 +5128,7 @@ :EIG00736: 1.8422773 1.8422898 1.8422984 1.8555801 1.8555885 :EIG00741: 1.8556292 1.8556299 1.8556699 1.8556947 1.8671202 :EIG00746: 1.8671496 1.8671617 1.8895509 1.8895618 1.8895860 - + :EIG00751: 1.8952065 1.8952683 1.8952867 1.8952887 1.8953062 :EIG00756: 1.8953692 1.9121043 1.9121562 1.9122015 1.9219752 :EIG00761: 1.9219871 1.9220111 1.9230432 1.9230714 1.9231036 @@ -5139,7 +5139,7 @@ :EIG00786: 1.9651859 1.9651914 1.9652272 1.9652384 1.9652676 :EIG00791: 1.9652828 1.9718043 1.9903604 1.9903763 1.9903920 :EIG00796: 1.9959506 1.9959776 1.9960102 1.9975172 1.9975226 - + :EIG00801: 1.9975355 2.0319369 2.0319381 2.0319428 2.0511389 :EIG00806: 2.0660478 2.0660488 2.0660642 2.0732883 2.0733346 :EIG00811: 2.0733730 2.0733787 2.0734300 2.0734581 2.0735418 @@ -5150,7 +5150,7 @@ :EIG00836: 2.1125011 2.1125020 2.1125064 2.1144387 2.1203417 :EIG00841: 2.1203502 2.1204291 2.1204305 2.1205244 2.1205291 :EIG00846: 2.1219541 2.1219808 2.1220155 2.1343807 2.1343841 - + :EIG00851: 2.1599732 2.1600114 2.1600215 2.1600260 2.1600295 :EIG00856: 2.1600809 2.1623314 2.1623850 2.1624541 2.1726830 :EIG00861: 2.1726854 2.1727080 2.1727874 2.1728029 2.1817556 @@ -5161,7 +5161,7 @@ :EIG00886: 2.2407804 2.2408400 2.2408962 2.2409003 2.2409556 :EIG00891: 2.2410142 2.2482159 2.2482614 2.2483089 2.2602023 :EIG00896: 2.2602344 2.2602691 2.2679113 2.2679492 2.2679986 - + :EIG00901: 2.2730437 2.2730455 2.2731981 2.2732460 2.2732993 :EIG00906: 2.2825861 2.2826085 2.2826288 2.2910190 2.2966144 :EIG00911: 2.2966323 2.2966498 2.2966504 2.2966698 2.2966939 @@ -5172,7 +5172,7 @@ :EIG00936: 2.3757206 2.3775910 2.3787467 2.3787753 2.3787909 :EIG00941: 2.3847954 2.3847994 2.3848018 2.3871061 2.3871100 :EIG00946: 2.3871137 2.3971727 2.3972475 2.3973226 2.4001660 - + :EIG00951: 2.4001752 2.4001837 2.4052225 2.4052670 2.4052997 :EIG00956: 2.4053022 2.4053367 2.4053786 2.4149861 2.4150140 :EIG00961: 2.4150585 2.4219268 2.4219292 2.4237521 2.4237923 @@ -5183,7 +5183,7 @@ :EIG00986: 2.4695639 2.4695913 2.4829185 2.4829520 2.4829905 :EIG00991: 2.4854617 2.4855119 2.4855312 2.4855370 2.4855596 :EIG00996: 2.4856087 2.4888397 2.4888405 2.4888753 2.4888766 - + :EIG01001: 2.4889054 2.4889189 2.4907390 2.4958956 2.4958967 :EIG01006: 2.4959043 2.4994028 2.4994188 2.4994189 ******************************************************** @@ -5219,51 +5219,51 @@ -:POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na1 +:POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na1 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164119 -:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ001: EFG INSIDE SPHERE 1 = -0.000294 UP TO R = 2.50000 -:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na2 +:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164089 -:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ002: EFG INSIDE SPHERE 2 = 0.000193 UP TO R = 2.50000 -:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na3 +:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na3 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164089 -:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 VXX VYY VZZ UP TO R @@ -5273,17 +5273,17 @@ -:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na4 +:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na4 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164089 -:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 VXX VYY VZZ UP TO R @@ -5293,52 +5293,52 @@ -:POS005: ATOM -5 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na5 +:POS005: ATOM -5 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na5 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164089 -:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ005: EFG INSIDE SPHERE 5 = 0.000194 UP TO R = 2.50000 -:POS006: ATOM -6 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na6 +:POS006: ATOM -6 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na6 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164089 -:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ006: EFG INSIDE SPHERE 6 = 0.000193 UP TO R = 2.50000 -:POS007: ATOM -7 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na7 +:POS007: ATOM -7 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na7 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164078 -:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0664 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -5348,18 +5348,18 @@ -:POS008: ATOM -8 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na8 +:POS008: ATOM -8 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na8 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164078 -:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0664 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -5369,18 +5369,18 @@ -:POS009: ATOM -9 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na9 +:POS009: ATOM -9 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na9 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164112 -:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -5390,18 +5390,18 @@ -:POS010: ATOM -10 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 +:POS010: ATOM -10 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164066 -:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -5411,18 +5411,18 @@ -:POS011: ATOM -11 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 +:POS011: ATOM -11 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164087 -:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -5432,18 +5432,18 @@ -:POS012: ATOM -12 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na12 +:POS012: ATOM -12 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na12 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164090 -:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -5453,18 +5453,18 @@ -:POS013: ATOM -13 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl13 +:POS013: ATOM -13 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl13 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 6.400318 -:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -5474,18 +5474,18 @@ -:POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl14 +:POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl14 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 6.400320 -:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -5495,51 +5495,51 @@ -:POS015: ATOM -15 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl15 +:POS015: ATOM -15 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl15 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 6.400754 -:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL015: 1.8311 4.5646 0.0042 0.0007 1.5216 3.0430 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 1.8245 -1.0471 0.0015 -1.6220 0.0006 -1.6980 0.0002 -1.7336 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0066 -0.2235 4.5631 -0.1950 0.0036 -0.2004 0.0004 -0.1870 :VZZ015: EFG INSIDE SPHERE 15 = -0.003655 UP TO R = 2.50000 -:POS016: ATOM -16 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl16 +:POS016: ATOM -16 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl16 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 6.399897 -:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL016: 1.8311 4.5638 0.0042 0.0007 1.5212 3.0426 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 1.8245 -1.0457 0.0015 -1.6202 0.0006 -1.6966 0.0002 -1.7324 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0066 -0.2233 4.5623 -0.1936 0.0036 -0.2003 0.0004 -0.1868 :VZZ016: EFG INSIDE SPHERE 16 = 0.003068 UP TO R = 2.50000 -:POS017: ATOM -17 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl17 +:POS017: ATOM -17 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl17 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 6.400321 -:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R @@ -5549,17 +5549,17 @@ -:POS018: ATOM -18 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl18 +:POS018: ATOM -18 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl18 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 6.400319 -:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R @@ -5569,52 +5569,52 @@ -:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl19 +:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl19 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 6.400319 -:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL019: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ019: EFG INSIDE SPHERE 19 = -0.000582 UP TO R = 2.50000 -:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl20 +:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl20 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 6.400321 -:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL020: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 :VZZ020: EFG INSIDE SPHERE 20 = 0.000989 UP TO R = 2.50000 -:POS021: ATOM -21 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 +:POS021: ATOM -21 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 6.400333 -:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -5624,18 +5624,18 @@ -:POS022: ATOM -22 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 +:POS022: ATOM -22 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 6.400332 -:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -5645,18 +5645,18 @@ -:POS023: ATOM -23 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 +:POS023: ATOM -23 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 6.400333 -:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -5666,18 +5666,18 @@ -:POS024: ATOM -24 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 +:POS024: ATOM -24 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 6.400333 -:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -5896,7 +5896,7 @@ :RTO023: 23 25.473548 0.000000 3536.577561 3562.051109 :RTO024: 24 25.473550 0.000000 3536.577561 3562.051111 Note: symmetry trapping - + CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9386998 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 @@ -5925,7 +5925,7 @@ :NTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003310 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 - + CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9388247 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 @@ -5954,7 +5954,7 @@ :OTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003310 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 - + CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 @@ -5983,7 +5983,7 @@ :DIS : CHARGE DISTANCE ( 0.0000000 for atom 16 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.626D-08 0.560D-08 0.677D-08 - + ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * @@ -5993,9 +5993,9 @@ * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** - -:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 3.708E-07 % -:CHARG: CLM CHARGE /ATOM 13.53765 DISTAN 4.159E-08 % + +:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 3.708E-07 % +:CHARG: CLM CHARGE /ATOM 13.53765 DISTAN 4.159E-08 % :INFO : Dynamic rescale 1.303E+01 1.000E-01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Singular value 3.040E+00 Weight 9.952E-01 Projections -2.424E-08 3.429E-08 @@ -6005,7 +6005,7 @@ :DIRP : |BROYD|= 2.569E-08 |PRATT|= 1.270E-08 ANGLE= 32.7 DEGREES :DIRB : |BROYD|= 3.600E-08 |PRATT|= 1.618E-08 ANGLE= 35.3 DEGREES :MIX : MSR1 REGULARIZATION: 2.11E-01 GREED: 0.074 - + CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9388247 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 @@ -6122,9 +6122,9 @@ --------- :NATO : 24 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL - SUBSTANCE: Title + SUBSTANCE: Title - LATTICE = P + LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 @@ -6738,7 +6738,7 @@ :VZERY:v0,v0c,v0x -1.71492 -0.94486 -0.77006 v5,v5c,v5x -1.71492 -0.94486 -0.77006 :VZERX:v0,v0c,v0x -1.12280 -0.47242 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 @@ -6750,7 +6750,7 @@ :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 @@ -6762,7 +6762,7 @@ :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 @@ -6774,7 +6774,7 @@ :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 @@ -6786,7 +6786,7 @@ :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 @@ -6798,7 +6798,7 @@ :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 @@ -6810,7 +6810,7 @@ :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 @@ -6822,7 +6822,7 @@ :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 @@ -6834,7 +6834,7 @@ :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 @@ -6846,7 +6846,7 @@ :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 @@ -6858,7 +6858,7 @@ :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 @@ -6870,7 +6870,7 @@ :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 @@ -6882,7 +6882,7 @@ :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -6892,7 +6892,7 @@ :E1_0013: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -6902,7 +6902,7 @@ :E1_0014: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -6912,7 +6912,7 @@ :E1_0015: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -6922,7 +6922,7 @@ :E1_0016: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -6932,7 +6932,7 @@ :E1_0017: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -6942,7 +6942,7 @@ :E1_0018: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -6952,7 +6952,7 @@ :E1_0019: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -6962,7 +6962,7 @@ :E1_0020: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -6972,7 +6972,7 @@ :E1_0021: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -6982,7 +6982,7 @@ :E1_0022: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -6992,7 +6992,7 @@ :E1_0023: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7003,7 +7003,7 @@ APW+lo K= 0.25000 0.25000 0.25000 1 -:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: +:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7372871 -3.7372757 -3.7372750 -3.7372667 -3.7371833 :EIG00006: -3.7371679 -3.7371671 -3.7371569 -3.7371560 -3.7371441 @@ -7015,7 +7015,7 @@ :EIG00036: -1.6742397 -1.6740455 -1.6740345 -1.6740170 -1.6740095 :EIG00041: -1.6740085 -1.6740040 -1.6739961 -1.6739886 -1.6739699 :EIG00046: -1.6739010 -1.6738701 -1.6738631 -1.6738326 -1.6738243 - + :EIG00051: -1.6737990 -1.6737932 -1.6737922 -1.6737724 -1.6737607 :EIG00056: -1.6737539 -1.6737438 -1.6737360 -1.6737332 -1.6737190 :EIG00061: -1.6733994 -1.6733975 -1.6733904 -1.6733851 -1.6733831 @@ -7026,7 +7026,7 @@ :EIG00086: -1.6730668 -1.6730597 -1.6730513 -1.6730420 -1.6730196 :EIG00091: -1.6729951 -1.6729887 -1.6729826 -1.6729581 -1.6729488 :EIG00096: -1.6729340 -1.6729282 -1.6729192 -1.6729105 -1.6729055 - + :EIG00101: -1.6728821 -1.6728663 -1.6728662 -1.6728539 -1.6728426 :EIG00106: -1.6728407 -1.6728331 -1.6728314 -1.6728253 -1.6728184 :EIG00111: -1.6728016 -1.6727805 -1.6727785 -1.6727734 -1.6727598 @@ -7037,7 +7037,7 @@ :EIG00136: -1.0475723 -1.0472764 -1.0472186 -1.0471629 -1.0445830 :EIG00141: -1.0444527 -1.0444525 -1.0444513 -1.0444495 -1.0443541 :EIG00146: -1.0436205 -1.0436153 -1.0436068 -1.0417039 -1.0416339 - + :EIG00151: -1.0415902 -1.0412362 -1.0412274 -1.0412112 -1.0405354 :EIG00156: -1.0404459 -1.0404459 -1.0404454 -1.0404439 -1.0402998 :EIG00161: -0.2677514 -0.2677491 -0.2677452 -0.2600573 -0.2512547 @@ -7048,7 +7048,7 @@ :EIG00186: -0.2334470 -0.2334425 -0.2334372 -0.2107894 -0.2107855 :EIG00191: -0.2107632 -0.2107624 -0.2107403 -0.2107373 -0.2067276 :EIG00196: -0.2067070 -0.2066857 -0.2053034 -0.2052850 -0.2052667 - + :EIG00201: -0.1914429 -0.1914401 -0.1914381 -0.1884253 -0.1884078 :EIG00206: -0.1883793 -0.1883788 -0.1883502 -0.1883369 -0.1813536 :EIG00211: -0.1813381 -0.1813041 -0.1813032 -0.1812676 -0.1812562 @@ -7059,7 +7059,7 @@ :EIG00236: -0.1654231 -0.1654104 -0.1654095 -0.1653964 -0.1653243 :EIG00241: -0.1623681 -0.1623675 -0.1623672 -0.1561347 -0.1561339 :EIG00246: -0.1545487 -0.1545176 -0.1544891 -0.1538597 -0.1537984 - + :EIG00251: -0.1537339 -0.1516913 -0.1516591 -0.1516311 -0.1432242 :EIG00256: -0.1432239 0.2633356 0.3358610 0.3358952 0.3359298 :EIG00261: 0.3814215 0.3819038 0.3819377 0.3819743 0.4178994 @@ -7070,7 +7070,7 @@ :EIG00286: 0.4836160 0.4836486 0.4836661 0.4836766 0.4837023 :EIG00291: 0.4837139 0.5115175 0.5115528 0.5115920 0.5289001 :EIG00296: 0.5289206 0.5289571 0.5289578 0.5289962 0.5290098 - + :EIG00301: 0.5470272 0.5470461 0.5470645 0.5567182 0.5567460 :EIG00306: 0.5567728 0.5567765 0.5568059 0.5568228 0.5727507 :EIG00311: 0.5727599 0.5727739 0.5753389 0.5753744 0.5754094 @@ -7081,7 +7081,7 @@ :EIG00336: 0.6123289 0.6123427 0.6330845 0.6330934 0.6330935 :EIG00341: 0.6333840 0.6508351 0.6508386 0.6508421 0.6512041 :EIG00346: 0.6512261 0.6512515 0.6694191 0.6694209 0.6793131 - + :EIG00351: 0.6793401 0.6793705 0.6829014 0.6829034 0.6829211 :EIG00356: 0.6864345 0.6864381 0.7026399 0.7026798 0.7027170 :EIG00361: 0.7173898 0.7174374 0.7174816 0.7269405 0.7269709 @@ -7092,7 +7092,7 @@ :EIG00386: 0.7942110 0.7942378 0.8081002 0.8081023 0.8325868 :EIG00391: 0.8325982 0.8326101 0.8460889 0.8460956 0.8461075 :EIG00396: 0.8607593 0.8607902 0.8608097 0.8608100 0.8608395 - + :EIG00401: 0.8608763 0.8626361 0.8626590 0.8626777 0.8924830 :EIG00406: 0.8924949 0.8925200 0.8929087 0.8929192 0.8929334 :EIG00411: 0.9049505 0.9049512 0.9049682 0.9049714 0.9049850 @@ -7103,7 +7103,7 @@ :EIG00436: 1.0199469 1.0199601 1.0200011 1.0320458 1.0320485 :EIG00441: 1.0320687 1.0320691 1.0320795 1.0321128 1.0352883 :EIG00446: 1.0352930 1.0352986 1.0364534 1.0364588 1.0364650 - + :EIG00451: 1.0373515 1.0373580 1.0373673 1.0555355 1.0556079 :EIG00456: 1.0556808 1.0612696 1.0612738 1.0612950 1.0612978 :EIG00461: 1.0613172 1.0613230 1.0701208 1.0701230 1.0701418 @@ -7114,7 +7114,7 @@ :EIG00486: 1.1318820 1.1319029 1.1494102 1.1494613 1.1495065 :EIG00491: 1.1495109 1.1495427 1.1496054 1.1648039 1.1648059 :EIG00496: 1.1769026 1.1769187 1.1769365 1.1816467 1.1816556 - + :EIG00501: 1.1816879 1.1816887 1.1817243 1.1817278 1.2000435 :EIG00506: 1.2000480 1.2000523 1.2051322 1.2051605 1.2051870 :EIG00511: 1.2150301 1.2161129 1.2161391 1.2161666 1.2182323 @@ -7125,7 +7125,7 @@ :EIG00536: 1.2671399 1.2671460 1.2671669 1.2671687 1.2671912 :EIG00541: 1.2671914 1.2694462 1.2694486 1.2737322 1.2737560 :EIG00546: 1.2737822 1.2764599 1.2765086 1.2765539 1.2867778 - + :EIG00551: 1.2867818 1.2867912 1.3000413 1.3000635 1.3000884 :EIG00556: 1.3375929 1.3376527 1.3376892 1.3376920 1.3377179 :EIG00561: 1.3377953 1.3435179 1.3435278 1.3435769 1.3435777 @@ -7136,7 +7136,7 @@ :EIG00586: 1.4096639 1.4097066 1.4097507 1.4157235 1.4157471 :EIG00591: 1.4157711 1.4225425 1.4225489 1.4225699 1.4388648 :EIG00596: 1.4388948 1.4389198 1.4544899 1.4545240 1.4545257 - + :EIG00601: 1.4580258 1.4580403 1.4580544 1.4636845 1.4636942 :EIG00606: 1.4637279 1.4637291 1.4637488 1.4637655 1.4656409 :EIG00611: 1.4656509 1.4656563 1.4727393 1.4727404 1.4757219 @@ -7147,7 +7147,7 @@ :EIG00636: 1.5597496 1.5597515 1.5597798 1.5598075 1.5662552 :EIG00641: 1.5662598 1.5662761 1.5985888 1.6062189 1.6062397 :EIG00646: 1.6062676 1.6198300 1.6198487 1.6198845 1.6198848 - + :EIG00651: 1.6199151 1.6199237 1.6319219 1.6319758 1.6320046 :EIG00656: 1.6343703 1.6344142 1.6344564 1.6442762 1.6443485 :EIG00661: 1.6443818 1.6443899 1.6444078 1.6444858 1.6484279 @@ -7158,7 +7158,7 @@ :EIG00686: 1.7093809 1.7094257 1.7094438 1.7109373 1.7109522 :EIG00691: 1.7109533 1.7142021 1.7142181 1.7142743 1.7206338 :EIG00696: 1.7206679 1.7207013 1.7399244 1.7399253 1.7399270 - + :EIG00701: 1.7659875 1.7660130 1.7660439 1.7742210 1.7742892 :EIG00706: 1.7743750 1.8064709 1.8064827 1.8065090 1.8065108 :EIG00711: 1.8065383 1.8065399 1.8101071 1.8101397 1.8101653 @@ -7169,7 +7169,7 @@ :EIG00736: 1.8422773 1.8422898 1.8422984 1.8555801 1.8555885 :EIG00741: 1.8556292 1.8556299 1.8556699 1.8556947 1.8671202 :EIG00746: 1.8671496 1.8671617 1.8895509 1.8895618 1.8895860 - + :EIG00751: 1.8952065 1.8952683 1.8952867 1.8952887 1.8953062 :EIG00756: 1.8953692 1.9121043 1.9121562 1.9122015 1.9219752 :EIG00761: 1.9219871 1.9220111 1.9230432 1.9230714 1.9231036 @@ -7180,7 +7180,7 @@ :EIG00786: 1.9651859 1.9651914 1.9652272 1.9652384 1.9652676 :EIG00791: 1.9652828 1.9718043 1.9903604 1.9903763 1.9903920 :EIG00796: 1.9959506 1.9959776 1.9960102 1.9975172 1.9975226 - + :EIG00801: 1.9975355 2.0319369 2.0319381 2.0319428 2.0511389 :EIG00806: 2.0660478 2.0660488 2.0660642 2.0732883 2.0733346 :EIG00811: 2.0733730 2.0733787 2.0734300 2.0734581 2.0735418 @@ -7191,7 +7191,7 @@ :EIG00836: 2.1125011 2.1125020 2.1125064 2.1144387 2.1203417 :EIG00841: 2.1203502 2.1204291 2.1204305 2.1205244 2.1205291 :EIG00846: 2.1219541 2.1219808 2.1220155 2.1343807 2.1343841 - + :EIG00851: 2.1599732 2.1600114 2.1600215 2.1600260 2.1600295 :EIG00856: 2.1600809 2.1623314 2.1623850 2.1624541 2.1726830 :EIG00861: 2.1726854 2.1727080 2.1727874 2.1728029 2.1817556 @@ -7202,7 +7202,7 @@ :EIG00886: 2.2407804 2.2408400 2.2408962 2.2409003 2.2409556 :EIG00891: 2.2410142 2.2482159 2.2482614 2.2483089 2.2602023 :EIG00896: 2.2602344 2.2602691 2.2679113 2.2679492 2.2679986 - + :EIG00901: 2.2730437 2.2730455 2.2731981 2.2732460 2.2732993 :EIG00906: 2.2825861 2.2826085 2.2826288 2.2910190 2.2966144 :EIG00911: 2.2966323 2.2966498 2.2966504 2.2966698 2.2966939 @@ -7213,7 +7213,7 @@ :EIG00936: 2.3757206 2.3775910 2.3787467 2.3787753 2.3787909 :EIG00941: 2.3847954 2.3847994 2.3848018 2.3871061 2.3871100 :EIG00946: 2.3871137 2.3971727 2.3972475 2.3973226 2.4001660 - + :EIG00951: 2.4001752 2.4001837 2.4052225 2.4052670 2.4052997 :EIG00956: 2.4053022 2.4053367 2.4053786 2.4149861 2.4150140 :EIG00961: 2.4150585 2.4219268 2.4219292 2.4237521 2.4237923 @@ -7224,7 +7224,7 @@ :EIG00986: 2.4695639 2.4695913 2.4829185 2.4829520 2.4829905 :EIG00991: 2.4854617 2.4855119 2.4855312 2.4855370 2.4855596 :EIG00996: 2.4856087 2.4888397 2.4888405 2.4888753 2.4888766 - + :EIG01001: 2.4889054 2.4889189 2.4907390 2.4958956 2.4958967 :EIG01006: 2.4959043 2.4994028 2.4994188 2.4994189 ******************************************************** @@ -7260,51 +7260,51 @@ -:POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na1 +:POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na1 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164119 -:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ001: EFG INSIDE SPHERE 1 = -0.000294 UP TO R = 2.50000 -:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na2 +:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164089 -:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ002: EFG INSIDE SPHERE 2 = 0.000193 UP TO R = 2.50000 -:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na3 +:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na3 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164089 -:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 VXX VYY VZZ UP TO R @@ -7314,17 +7314,17 @@ -:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na4 +:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na4 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164089 -:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 VXX VYY VZZ UP TO R @@ -7334,52 +7334,52 @@ -:POS005: ATOM -5 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na5 +:POS005: ATOM -5 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na5 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164089 -:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ005: EFG INSIDE SPHERE 5 = 0.000194 UP TO R = 2.50000 -:POS006: ATOM -6 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na6 +:POS006: ATOM -6 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na6 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164089 -:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ006: EFG INSIDE SPHERE 6 = 0.000193 UP TO R = 2.50000 -:POS007: ATOM -7 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na7 +:POS007: ATOM -7 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na7 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164078 -:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0664 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -7389,18 +7389,18 @@ -:POS008: ATOM -8 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na8 +:POS008: ATOM -8 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na8 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164078 -:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0664 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -7410,18 +7410,18 @@ -:POS009: ATOM -9 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na9 +:POS009: ATOM -9 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na9 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164112 -:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -7431,18 +7431,18 @@ -:POS010: ATOM -10 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 +:POS010: ATOM -10 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164066 -:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -7452,18 +7452,18 @@ -:POS011: ATOM -11 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 +:POS011: ATOM -11 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164087 -:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -7473,18 +7473,18 @@ -:POS012: ATOM -12 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na12 +:POS012: ATOM -12 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na12 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164090 -:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -7494,18 +7494,18 @@ -:POS013: ATOM -13 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl13 +:POS013: ATOM -13 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl13 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 6.400318 -:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -7515,18 +7515,18 @@ -:POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl14 +:POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl14 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 6.400320 -:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -7536,51 +7536,51 @@ -:POS015: ATOM -15 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl15 +:POS015: ATOM -15 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl15 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 6.400754 -:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL015: 1.8311 4.5646 0.0042 0.0007 1.5216 3.0430 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 1.8245 -1.0471 0.0015 -1.6220 0.0006 -1.6980 0.0002 -1.7336 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0066 -0.2235 4.5631 -0.1950 0.0036 -0.2004 0.0004 -0.1870 :VZZ015: EFG INSIDE SPHERE 15 = -0.003655 UP TO R = 2.50000 -:POS016: ATOM -16 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl16 +:POS016: ATOM -16 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl16 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 6.399897 -:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL016: 1.8311 4.5638 0.0042 0.0007 1.5212 3.0426 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 1.8245 -1.0457 0.0015 -1.6202 0.0006 -1.6966 0.0002 -1.7324 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0066 -0.2233 4.5623 -0.1936 0.0036 -0.2003 0.0004 -0.1868 :VZZ016: EFG INSIDE SPHERE 16 = 0.003068 UP TO R = 2.50000 -:POS017: ATOM -17 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl17 +:POS017: ATOM -17 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl17 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 6.400321 -:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R @@ -7590,17 +7590,17 @@ -:POS018: ATOM -18 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl18 +:POS018: ATOM -18 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl18 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 6.400319 -:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R @@ -7610,52 +7610,52 @@ -:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl19 +:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl19 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 6.400319 -:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL019: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ019: EFG INSIDE SPHERE 19 = -0.000582 UP TO R = 2.50000 -:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl20 +:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl20 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 6.400321 -:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL020: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 :VZZ020: EFG INSIDE SPHERE 20 = 0.000989 UP TO R = 2.50000 -:POS021: ATOM -21 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 +:POS021: ATOM -21 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 6.400333 -:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -7665,18 +7665,18 @@ -:POS022: ATOM -22 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 +:POS022: ATOM -22 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 6.400332 -:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -7686,18 +7686,18 @@ -:POS023: ATOM -23 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 +:POS023: ATOM -23 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 6.400333 -:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -7707,18 +7707,18 @@ -:POS024: ATOM -24 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 +:POS024: ATOM -24 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 6.400333 -:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -7937,7 +7937,7 @@ :RTO023: 23 25.473548 0.000000 3536.577561 3562.051109 :RTO024: 24 25.473550 0.000000 3536.577561 3562.051111 Note: symmetry trapping - + CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9386998 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 @@ -7966,7 +7966,7 @@ :NTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003310 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 - + CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9388247 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 @@ -7995,7 +7995,7 @@ :OTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003310 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 - + CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 @@ -8024,7 +8024,7 @@ :DIS : CHARGE DISTANCE ( 0.0000000 for atom 16 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.601D-08 0.487D-08 0.589D-08 - + ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * @@ -8034,9 +8034,9 @@ * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** - -:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 3.364E-07 % -:CHARG: CLM CHARGE /ATOM 13.53765 DISTAN 3.532E-08 % + +:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 3.364E-07 % +:CHARG: CLM CHARGE /ATOM 13.53765 DISTAN 3.532E-08 % :INFO : Dynamic rescale 1.207E+01 1.000E-01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Singular value 4.523E+00 Weight 1.000E+00 Projections 1.292E-07 3.611E-08 @@ -8047,7 +8047,7 @@ :DIRP : |BROYD|= 1.041E-07 |PRATT|= 1.209E-08 ANGLE= 15.6 DEGREES :DIRB : |BROYD|= 1.368E-07 |PRATT|= 1.546E-08 ANGLE= 18.9 DEGREES :MIX : MSR1 REGULARIZATION: 3.50E-04 GREED: 0.084 - + CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9388247 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 @@ -8164,9 +8164,9 @@ --------- :NATO : 24 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL - SUBSTANCE: Title + SUBSTANCE: Title - LATTICE = P + LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 @@ -8780,7 +8780,7 @@ :VZERY:v0,v0c,v0x -1.71492 -0.94486 -0.77006 v5,v5c,v5x -1.71492 -0.94486 -0.77006 :VZERX:v0,v0c,v0x -1.12280 -0.47242 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 @@ -8792,7 +8792,7 @@ :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 @@ -8804,7 +8804,7 @@ :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 @@ -8816,7 +8816,7 @@ :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 @@ -8828,7 +8828,7 @@ :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 @@ -8840,7 +8840,7 @@ :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 @@ -8852,7 +8852,7 @@ :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 @@ -8864,7 +8864,7 @@ :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 @@ -8876,7 +8876,7 @@ :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 @@ -8888,7 +8888,7 @@ :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 @@ -8900,7 +8900,7 @@ :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 @@ -8912,7 +8912,7 @@ :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 @@ -8924,7 +8924,7 @@ :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -8934,7 +8934,7 @@ :E1_0013: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -8944,7 +8944,7 @@ :E1_0014: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -8954,7 +8954,7 @@ :E1_0015: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -8964,7 +8964,7 @@ :E1_0016: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -8974,7 +8974,7 @@ :E1_0017: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -8984,7 +8984,7 @@ :E1_0018: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -8994,7 +8994,7 @@ :E1_0019: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -9004,7 +9004,7 @@ :E1_0020: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -9014,7 +9014,7 @@ :E1_0021: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -9024,7 +9024,7 @@ :E1_0022: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -9034,7 +9034,7 @@ :E1_0023: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -9045,7 +9045,7 @@ APW+lo K= 0.25000 0.25000 0.25000 1 -:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: +:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7372871 -3.7372757 -3.7372750 -3.7372667 -3.7371833 :EIG00006: -3.7371679 -3.7371671 -3.7371569 -3.7371560 -3.7371441 @@ -9057,7 +9057,7 @@ :EIG00036: -1.6742397 -1.6740455 -1.6740345 -1.6740170 -1.6740095 :EIG00041: -1.6740085 -1.6740040 -1.6739961 -1.6739886 -1.6739699 :EIG00046: -1.6739010 -1.6738701 -1.6738631 -1.6738326 -1.6738243 - + :EIG00051: -1.6737990 -1.6737932 -1.6737922 -1.6737724 -1.6737607 :EIG00056: -1.6737539 -1.6737438 -1.6737360 -1.6737332 -1.6737190 :EIG00061: -1.6733994 -1.6733975 -1.6733904 -1.6733851 -1.6733831 @@ -9068,7 +9068,7 @@ :EIG00086: -1.6730668 -1.6730597 -1.6730513 -1.6730420 -1.6730196 :EIG00091: -1.6729951 -1.6729887 -1.6729826 -1.6729581 -1.6729488 :EIG00096: -1.6729340 -1.6729282 -1.6729192 -1.6729105 -1.6729055 - + :EIG00101: -1.6728821 -1.6728663 -1.6728662 -1.6728539 -1.6728426 :EIG00106: -1.6728407 -1.6728331 -1.6728314 -1.6728253 -1.6728184 :EIG00111: -1.6728016 -1.6727805 -1.6727785 -1.6727734 -1.6727598 @@ -9079,7 +9079,7 @@ :EIG00136: -1.0475723 -1.0472764 -1.0472186 -1.0471629 -1.0445830 :EIG00141: -1.0444527 -1.0444525 -1.0444513 -1.0444495 -1.0443541 :EIG00146: -1.0436205 -1.0436153 -1.0436068 -1.0417039 -1.0416339 - + :EIG00151: -1.0415902 -1.0412362 -1.0412274 -1.0412112 -1.0405354 :EIG00156: -1.0404459 -1.0404459 -1.0404454 -1.0404439 -1.0402997 :EIG00161: -0.2677514 -0.2677491 -0.2677452 -0.2600573 -0.2512547 @@ -9090,7 +9090,7 @@ :EIG00186: -0.2334470 -0.2334425 -0.2334372 -0.2107894 -0.2107855 :EIG00191: -0.2107632 -0.2107624 -0.2107403 -0.2107373 -0.2067276 :EIG00196: -0.2067070 -0.2066857 -0.2053034 -0.2052850 -0.2052667 - + :EIG00201: -0.1914429 -0.1914401 -0.1914381 -0.1884253 -0.1884078 :EIG00206: -0.1883793 -0.1883788 -0.1883502 -0.1883369 -0.1813536 :EIG00211: -0.1813381 -0.1813041 -0.1813032 -0.1812676 -0.1812562 @@ -9101,7 +9101,7 @@ :EIG00236: -0.1654231 -0.1654104 -0.1654095 -0.1653964 -0.1653243 :EIG00241: -0.1623681 -0.1623675 -0.1623672 -0.1561347 -0.1561339 :EIG00246: -0.1545487 -0.1545176 -0.1544891 -0.1538597 -0.1537984 - + :EIG00251: -0.1537339 -0.1516913 -0.1516591 -0.1516311 -0.1432242 :EIG00256: -0.1432239 0.2633356 0.3358610 0.3358952 0.3359298 :EIG00261: 0.3814215 0.3819038 0.3819377 0.3819743 0.4178994 @@ -9112,7 +9112,7 @@ :EIG00286: 0.4836159 0.4836486 0.4836661 0.4836766 0.4837023 :EIG00291: 0.4837139 0.5115175 0.5115528 0.5115920 0.5289001 :EIG00296: 0.5289206 0.5289571 0.5289578 0.5289962 0.5290098 - + :EIG00301: 0.5470272 0.5470461 0.5470645 0.5567182 0.5567460 :EIG00306: 0.5567728 0.5567765 0.5568059 0.5568228 0.5727507 :EIG00311: 0.5727599 0.5727739 0.5753389 0.5753744 0.5754094 @@ -9123,7 +9123,7 @@ :EIG00336: 0.6123289 0.6123427 0.6330845 0.6330934 0.6330935 :EIG00341: 0.6333840 0.6508351 0.6508386 0.6508421 0.6512041 :EIG00346: 0.6512261 0.6512515 0.6694191 0.6694209 0.6793131 - + :EIG00351: 0.6793401 0.6793705 0.6829014 0.6829034 0.6829211 :EIG00356: 0.6864345 0.6864381 0.7026399 0.7026798 0.7027170 :EIG00361: 0.7173898 0.7174374 0.7174816 0.7269405 0.7269709 @@ -9134,7 +9134,7 @@ :EIG00386: 0.7942110 0.7942378 0.8081002 0.8081023 0.8325868 :EIG00391: 0.8325982 0.8326101 0.8460889 0.8460956 0.8461075 :EIG00396: 0.8607593 0.8607902 0.8608097 0.8608100 0.8608395 - + :EIG00401: 0.8608763 0.8626361 0.8626590 0.8626777 0.8924830 :EIG00406: 0.8924949 0.8925200 0.8929087 0.8929192 0.8929334 :EIG00411: 0.9049505 0.9049512 0.9049682 0.9049714 0.9049850 @@ -9145,7 +9145,7 @@ :EIG00436: 1.0199469 1.0199601 1.0200011 1.0320458 1.0320485 :EIG00441: 1.0320687 1.0320691 1.0320795 1.0321128 1.0352883 :EIG00446: 1.0352930 1.0352986 1.0364534 1.0364588 1.0364650 - + :EIG00451: 1.0373515 1.0373580 1.0373673 1.0555355 1.0556079 :EIG00456: 1.0556808 1.0612696 1.0612738 1.0612950 1.0612978 :EIG00461: 1.0613172 1.0613230 1.0701208 1.0701230 1.0701418 @@ -9156,7 +9156,7 @@ :EIG00486: 1.1318820 1.1319029 1.1494102 1.1494613 1.1495065 :EIG00491: 1.1495109 1.1495427 1.1496054 1.1648039 1.1648059 :EIG00496: 1.1769026 1.1769187 1.1769365 1.1816467 1.1816556 - + :EIG00501: 1.1816879 1.1816887 1.1817243 1.1817278 1.2000435 :EIG00506: 1.2000480 1.2000523 1.2051322 1.2051605 1.2051870 :EIG00511: 1.2150301 1.2161129 1.2161391 1.2161666 1.2182323 @@ -9167,7 +9167,7 @@ :EIG00536: 1.2671399 1.2671460 1.2671669 1.2671687 1.2671912 :EIG00541: 1.2671914 1.2694462 1.2694486 1.2737322 1.2737560 :EIG00546: 1.2737822 1.2764599 1.2765086 1.2765539 1.2867778 - + :EIG00551: 1.2867818 1.2867912 1.3000413 1.3000635 1.3000884 :EIG00556: 1.3375929 1.3376527 1.3376892 1.3376920 1.3377179 :EIG00561: 1.3377953 1.3435179 1.3435278 1.3435769 1.3435777 @@ -9178,7 +9178,7 @@ :EIG00586: 1.4096639 1.4097066 1.4097507 1.4157235 1.4157471 :EIG00591: 1.4157711 1.4225425 1.4225489 1.4225699 1.4388648 :EIG00596: 1.4388948 1.4389198 1.4544899 1.4545240 1.4545257 - + :EIG00601: 1.4580257 1.4580403 1.4580544 1.4636845 1.4636942 :EIG00606: 1.4637279 1.4637291 1.4637488 1.4637655 1.4656409 :EIG00611: 1.4656509 1.4656563 1.4727393 1.4727404 1.4757218 @@ -9189,7 +9189,7 @@ :EIG00636: 1.5597496 1.5597515 1.5597798 1.5598075 1.5662552 :EIG00641: 1.5662598 1.5662761 1.5985888 1.6062189 1.6062397 :EIG00646: 1.6062676 1.6198300 1.6198487 1.6198845 1.6198848 - + :EIG00651: 1.6199151 1.6199237 1.6319219 1.6319758 1.6320046 :EIG00656: 1.6343703 1.6344142 1.6344564 1.6442762 1.6443485 :EIG00661: 1.6443818 1.6443899 1.6444078 1.6444858 1.6484279 @@ -9200,7 +9200,7 @@ :EIG00686: 1.7093809 1.7094257 1.7094438 1.7109373 1.7109522 :EIG00691: 1.7109533 1.7142021 1.7142181 1.7142743 1.7206338 :EIG00696: 1.7206679 1.7207013 1.7399244 1.7399253 1.7399270 - + :EIG00701: 1.7659875 1.7660130 1.7660439 1.7742210 1.7742892 :EIG00706: 1.7743750 1.8064709 1.8064827 1.8065090 1.8065108 :EIG00711: 1.8065383 1.8065399 1.8101071 1.8101397 1.8101653 @@ -9211,7 +9211,7 @@ :EIG00736: 1.8422773 1.8422898 1.8422984 1.8555801 1.8555885 :EIG00741: 1.8556292 1.8556299 1.8556699 1.8556947 1.8671202 :EIG00746: 1.8671496 1.8671617 1.8895509 1.8895618 1.8895860 - + :EIG00751: 1.8952065 1.8952683 1.8952867 1.8952887 1.8953062 :EIG00756: 1.8953692 1.9121043 1.9121562 1.9122015 1.9219752 :EIG00761: 1.9219871 1.9220111 1.9230431 1.9230714 1.9231036 @@ -9222,7 +9222,7 @@ :EIG00786: 1.9651859 1.9651914 1.9652272 1.9652384 1.9652676 :EIG00791: 1.9652828 1.9718043 1.9903604 1.9903763 1.9903920 :EIG00796: 1.9959506 1.9959776 1.9960102 1.9975172 1.9975226 - + :EIG00801: 1.9975355 2.0319369 2.0319381 2.0319428 2.0511389 :EIG00806: 2.0660478 2.0660488 2.0660642 2.0732883 2.0733346 :EIG00811: 2.0733730 2.0733787 2.0734300 2.0734581 2.0735418 @@ -9233,7 +9233,7 @@ :EIG00836: 2.1125011 2.1125020 2.1125064 2.1144387 2.1203417 :EIG00841: 2.1203502 2.1204291 2.1204305 2.1205244 2.1205291 :EIG00846: 2.1219541 2.1219808 2.1220155 2.1343807 2.1343841 - + :EIG00851: 2.1599732 2.1600114 2.1600215 2.1600260 2.1600295 :EIG00856: 2.1600809 2.1623314 2.1623850 2.1624541 2.1726830 :EIG00861: 2.1726854 2.1727080 2.1727874 2.1728029 2.1817556 @@ -9244,7 +9244,7 @@ :EIG00886: 2.2407804 2.2408400 2.2408962 2.2409003 2.2409556 :EIG00891: 2.2410142 2.2482159 2.2482614 2.2483089 2.2602023 :EIG00896: 2.2602344 2.2602691 2.2679113 2.2679492 2.2679986 - + :EIG00901: 2.2730437 2.2730455 2.2731981 2.2732460 2.2732993 :EIG00906: 2.2825861 2.2826085 2.2826288 2.2910190 2.2966144 :EIG00911: 2.2966323 2.2966498 2.2966504 2.2966698 2.2966939 @@ -9255,7 +9255,7 @@ :EIG00936: 2.3757206 2.3775910 2.3787467 2.3787753 2.3787909 :EIG00941: 2.3847954 2.3847994 2.3848018 2.3871061 2.3871100 :EIG00946: 2.3871137 2.3971727 2.3972475 2.3973226 2.4001660 - + :EIG00951: 2.4001752 2.4001837 2.4052225 2.4052670 2.4052997 :EIG00956: 2.4053022 2.4053367 2.4053786 2.4149861 2.4150140 :EIG00961: 2.4150585 2.4219268 2.4219292 2.4237521 2.4237923 @@ -9266,7 +9266,7 @@ :EIG00986: 2.4695639 2.4695913 2.4829185 2.4829520 2.4829905 :EIG00991: 2.4854617 2.4855119 2.4855312 2.4855370 2.4855596 :EIG00996: 2.4856087 2.4888397 2.4888405 2.4888753 2.4888766 - + :EIG01001: 2.4889054 2.4889189 2.4907390 2.4958956 2.4958967 :EIG01006: 2.4959043 2.4994028 2.4994188 2.4994189 ******************************************************** @@ -9302,51 +9302,51 @@ -:POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na1 +:POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na1 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164119 -:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ001: EFG INSIDE SPHERE 1 = -0.000294 UP TO R = 2.50000 -:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na2 +:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164089 -:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ002: EFG INSIDE SPHERE 2 = 0.000193 UP TO R = 2.50000 -:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na3 +:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na3 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164089 -:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 VXX VYY VZZ UP TO R @@ -9356,17 +9356,17 @@ -:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na4 +:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na4 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164089 -:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 VXX VYY VZZ UP TO R @@ -9376,52 +9376,52 @@ -:POS005: ATOM -5 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na5 +:POS005: ATOM -5 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na5 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164089 -:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ005: EFG INSIDE SPHERE 5 = 0.000194 UP TO R = 2.50000 -:POS006: ATOM -6 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na6 +:POS006: ATOM -6 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na6 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164089 -:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ006: EFG INSIDE SPHERE 6 = 0.000193 UP TO R = 2.50000 -:POS007: ATOM -7 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na7 +:POS007: ATOM -7 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na7 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164078 -:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0664 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -9431,18 +9431,18 @@ -:POS008: ATOM -8 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na8 +:POS008: ATOM -8 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na8 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164078 -:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0664 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -9452,18 +9452,18 @@ -:POS009: ATOM -9 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na9 +:POS009: ATOM -9 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na9 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164112 -:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -9473,18 +9473,18 @@ -:POS010: ATOM -10 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 +:POS010: ATOM -10 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164066 -:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -9494,18 +9494,18 @@ -:POS011: ATOM -11 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 +:POS011: ATOM -11 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164087 -:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -9515,18 +9515,18 @@ -:POS012: ATOM -12 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na12 +:POS012: ATOM -12 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na12 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164090 -:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -9536,18 +9536,18 @@ -:POS013: ATOM -13 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl13 +:POS013: ATOM -13 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl13 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 6.400318 -:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -9557,18 +9557,18 @@ -:POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl14 +:POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl14 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 6.400320 -:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -9578,51 +9578,51 @@ -:POS015: ATOM -15 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl15 +:POS015: ATOM -15 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl15 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 6.400754 -:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL015: 1.8311 4.5646 0.0042 0.0007 1.5216 3.0430 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 1.8245 -1.0471 0.0015 -1.6220 0.0006 -1.6980 0.0002 -1.7336 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0066 -0.2235 4.5631 -0.1950 0.0036 -0.2004 0.0004 -0.1870 :VZZ015: EFG INSIDE SPHERE 15 = -0.003655 UP TO R = 2.50000 -:POS016: ATOM -16 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl16 +:POS016: ATOM -16 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl16 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 6.399897 -:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL016: 1.8311 4.5638 0.0042 0.0007 1.5212 3.0426 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 1.8245 -1.0457 0.0015 -1.6202 0.0006 -1.6966 0.0002 -1.7324 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0066 -0.2233 4.5623 -0.1936 0.0036 -0.2003 0.0004 -0.1868 :VZZ016: EFG INSIDE SPHERE 16 = 0.003068 UP TO R = 2.50000 -:POS017: ATOM -17 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl17 +:POS017: ATOM -17 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl17 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 6.400321 -:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R @@ -9632,17 +9632,17 @@ -:POS018: ATOM -18 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl18 +:POS018: ATOM -18 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl18 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 6.400319 -:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R @@ -9652,52 +9652,52 @@ -:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl19 +:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl19 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 6.400319 -:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL019: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ019: EFG INSIDE SPHERE 19 = -0.000582 UP TO R = 2.50000 -:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl20 +:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl20 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 6.400321 -:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL020: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 :VZZ020: EFG INSIDE SPHERE 20 = 0.000989 UP TO R = 2.50000 -:POS021: ATOM -21 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 +:POS021: ATOM -21 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 6.400333 -:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -9707,18 +9707,18 @@ -:POS022: ATOM -22 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 +:POS022: ATOM -22 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 6.400332 -:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -9728,18 +9728,18 @@ -:POS023: ATOM -23 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 +:POS023: ATOM -23 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 6.400333 -:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -9749,18 +9749,18 @@ -:POS024: ATOM -24 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 +:POS024: ATOM -24 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 6.400333 -:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -9979,7 +9979,7 @@ :RTO023: 23 25.473548 0.000000 3536.577561 3562.051109 :RTO024: 24 25.473550 0.000000 3536.577561 3562.051111 Note: symmetry trapping - + CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9386999 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 @@ -10008,7 +10008,7 @@ :NTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003310 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 - + CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9388247 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 @@ -10037,7 +10037,7 @@ :OTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003310 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 - + CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 @@ -10066,7 +10066,7 @@ :DIS : CHARGE DISTANCE ( 0.0000000 for atom 16 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.904D-09 0.125D-08 0.158D-08 - + ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * @@ -10076,9 +10076,9 @@ * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** - -:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 7.962E-08 % -:CHARG: CLM CHARGE /ATOM 13.53765 DISTAN 1.039E-08 % + +:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 7.962E-08 % +:CHARG: CLM CHARGE /ATOM 13.53765 DISTAN 1.039E-08 % :INFO : Dynamic rescale 1.205E+01 1.000E-01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Singular value 5.250E+00 Weight 9.994E-01 Projections 4.316E-10 1.324E-09 @@ -10090,7 +10090,7 @@ :DIRP : |BROYD|= 4.758E-09 |PRATT|= 3.400E-09 ANGLE= 9.7 DEGREES :DIRB : |BROYD|= 5.596E-09 |PRATT|= 4.791E-09 ANGLE= 19.6 DEGREES :MIX : MSR1 REGULARIZATION: 1.24E-01 GREED: 0.100 - + CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9388247 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 @@ -10207,9 +10207,9 @@ --------- :NATO : 24 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL - SUBSTANCE: Title + SUBSTANCE: Title - LATTICE = P + LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 @@ -10823,7 +10823,7 @@ :VZERY:v0,v0c,v0x -1.71492 -0.94486 -0.77006 v5,v5c,v5x -1.71492 -0.94486 -0.77006 :VZERX:v0,v0c,v0x -1.12280 -0.47242 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 @@ -10835,7 +10835,7 @@ :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 @@ -10847,7 +10847,7 @@ :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 @@ -10859,7 +10859,7 @@ :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 @@ -10871,7 +10871,7 @@ :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 @@ -10883,7 +10883,7 @@ :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 @@ -10895,7 +10895,7 @@ :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 @@ -10907,7 +10907,7 @@ :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 @@ -10919,7 +10919,7 @@ :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 @@ -10931,7 +10931,7 @@ :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 @@ -10943,7 +10943,7 @@ :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 @@ -10955,7 +10955,7 @@ :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 @@ -10967,7 +10967,7 @@ :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -10977,7 +10977,7 @@ :E1_0013: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -10987,7 +10987,7 @@ :E1_0014: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -10997,7 +10997,7 @@ :E1_0015: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -11007,7 +11007,7 @@ :E1_0016: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -11017,7 +11017,7 @@ :E1_0017: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -11027,7 +11027,7 @@ :E1_0018: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -11037,7 +11037,7 @@ :E1_0019: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -11047,7 +11047,7 @@ :E1_0020: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -11057,7 +11057,7 @@ :E1_0021: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -11067,7 +11067,7 @@ :E1_0022: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -11077,7 +11077,7 @@ :E1_0023: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -11088,7 +11088,7 @@ APW+lo K= 0.25000 0.25000 0.25000 1 -:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: +:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7372871 -3.7372757 -3.7372750 -3.7372667 -3.7371833 :EIG00006: -3.7371679 -3.7371671 -3.7371569 -3.7371560 -3.7371441 @@ -11100,7 +11100,7 @@ :EIG00036: -1.6742397 -1.6740455 -1.6740345 -1.6740170 -1.6740095 :EIG00041: -1.6740085 -1.6740040 -1.6739961 -1.6739886 -1.6739699 :EIG00046: -1.6739010 -1.6738701 -1.6738631 -1.6738326 -1.6738243 - + :EIG00051: -1.6737990 -1.6737932 -1.6737922 -1.6737724 -1.6737607 :EIG00056: -1.6737539 -1.6737438 -1.6737360 -1.6737332 -1.6737190 :EIG00061: -1.6733994 -1.6733975 -1.6733904 -1.6733851 -1.6733831 @@ -11111,7 +11111,7 @@ :EIG00086: -1.6730668 -1.6730597 -1.6730513 -1.6730420 -1.6730196 :EIG00091: -1.6729951 -1.6729887 -1.6729826 -1.6729581 -1.6729488 :EIG00096: -1.6729340 -1.6729282 -1.6729192 -1.6729105 -1.6729055 - + :EIG00101: -1.6728821 -1.6728663 -1.6728662 -1.6728539 -1.6728426 :EIG00106: -1.6728407 -1.6728331 -1.6728314 -1.6728253 -1.6728184 :EIG00111: -1.6728016 -1.6727805 -1.6727785 -1.6727734 -1.6727598 @@ -11122,7 +11122,7 @@ :EIG00136: -1.0475723 -1.0472764 -1.0472186 -1.0471629 -1.0445830 :EIG00141: -1.0444527 -1.0444525 -1.0444513 -1.0444495 -1.0443541 :EIG00146: -1.0436205 -1.0436153 -1.0436068 -1.0417039 -1.0416339 - + :EIG00151: -1.0415902 -1.0412362 -1.0412274 -1.0412112 -1.0405354 :EIG00156: -1.0404459 -1.0404459 -1.0404454 -1.0404439 -1.0402997 :EIG00161: -0.2677514 -0.2677491 -0.2677452 -0.2600573 -0.2512547 @@ -11133,7 +11133,7 @@ :EIG00186: -0.2334470 -0.2334425 -0.2334372 -0.2107894 -0.2107855 :EIG00191: -0.2107632 -0.2107624 -0.2107403 -0.2107373 -0.2067276 :EIG00196: -0.2067070 -0.2066857 -0.2053034 -0.2052850 -0.2052667 - + :EIG00201: -0.1914429 -0.1914401 -0.1914381 -0.1884253 -0.1884078 :EIG00206: -0.1883793 -0.1883788 -0.1883502 -0.1883369 -0.1813536 :EIG00211: -0.1813381 -0.1813041 -0.1813032 -0.1812676 -0.1812562 @@ -11144,7 +11144,7 @@ :EIG00236: -0.1654231 -0.1654104 -0.1654095 -0.1653964 -0.1653243 :EIG00241: -0.1623681 -0.1623675 -0.1623672 -0.1561347 -0.1561339 :EIG00246: -0.1545487 -0.1545176 -0.1544891 -0.1538597 -0.1537984 - + :EIG00251: -0.1537339 -0.1516913 -0.1516591 -0.1516311 -0.1432242 :EIG00256: -0.1432239 0.2633356 0.3358610 0.3358952 0.3359298 :EIG00261: 0.3814215 0.3819038 0.3819377 0.3819743 0.4178994 @@ -11155,7 +11155,7 @@ :EIG00286: 0.4836159 0.4836486 0.4836661 0.4836766 0.4837023 :EIG00291: 0.4837139 0.5115175 0.5115528 0.5115920 0.5289001 :EIG00296: 0.5289206 0.5289571 0.5289578 0.5289962 0.5290098 - + :EIG00301: 0.5470272 0.5470461 0.5470645 0.5567182 0.5567460 :EIG00306: 0.5567728 0.5567765 0.5568059 0.5568228 0.5727507 :EIG00311: 0.5727599 0.5727739 0.5753389 0.5753744 0.5754094 @@ -11166,7 +11166,7 @@ :EIG00336: 0.6123289 0.6123427 0.6330845 0.6330934 0.6330935 :EIG00341: 0.6333840 0.6508351 0.6508386 0.6508421 0.6512041 :EIG00346: 0.6512261 0.6512515 0.6694191 0.6694209 0.6793131 - + :EIG00351: 0.6793401 0.6793705 0.6829014 0.6829034 0.6829211 :EIG00356: 0.6864345 0.6864381 0.7026399 0.7026798 0.7027170 :EIG00361: 0.7173898 0.7174374 0.7174816 0.7269405 0.7269709 @@ -11177,7 +11177,7 @@ :EIG00386: 0.7942110 0.7942378 0.8081002 0.8081023 0.8325868 :EIG00391: 0.8325982 0.8326101 0.8460889 0.8460956 0.8461075 :EIG00396: 0.8607593 0.8607902 0.8608097 0.8608100 0.8608395 - + :EIG00401: 0.8608763 0.8626361 0.8626590 0.8626777 0.8924830 :EIG00406: 0.8924949 0.8925200 0.8929087 0.8929192 0.8929334 :EIG00411: 0.9049505 0.9049512 0.9049682 0.9049714 0.9049850 @@ -11188,7 +11188,7 @@ :EIG00436: 1.0199469 1.0199601 1.0200011 1.0320458 1.0320485 :EIG00441: 1.0320687 1.0320691 1.0320795 1.0321128 1.0352883 :EIG00446: 1.0352930 1.0352986 1.0364534 1.0364588 1.0364650 - + :EIG00451: 1.0373515 1.0373580 1.0373673 1.0555355 1.0556079 :EIG00456: 1.0556808 1.0612696 1.0612738 1.0612950 1.0612978 :EIG00461: 1.0613172 1.0613230 1.0701208 1.0701230 1.0701418 @@ -11199,7 +11199,7 @@ :EIG00486: 1.1318820 1.1319029 1.1494102 1.1494613 1.1495065 :EIG00491: 1.1495109 1.1495427 1.1496054 1.1648039 1.1648059 :EIG00496: 1.1769026 1.1769187 1.1769365 1.1816467 1.1816556 - + :EIG00501: 1.1816879 1.1816887 1.1817243 1.1817278 1.2000435 :EIG00506: 1.2000480 1.2000523 1.2051322 1.2051605 1.2051870 :EIG00511: 1.2150301 1.2161129 1.2161391 1.2161666 1.2182323 @@ -11210,7 +11210,7 @@ :EIG00536: 1.2671399 1.2671460 1.2671669 1.2671687 1.2671912 :EIG00541: 1.2671914 1.2694462 1.2694486 1.2737322 1.2737560 :EIG00546: 1.2737822 1.2764599 1.2765086 1.2765539 1.2867778 - + :EIG00551: 1.2867818 1.2867912 1.3000413 1.3000635 1.3000884 :EIG00556: 1.3375929 1.3376527 1.3376892 1.3376920 1.3377179 :EIG00561: 1.3377953 1.3435179 1.3435278 1.3435769 1.3435777 @@ -11221,7 +11221,7 @@ :EIG00586: 1.4096639 1.4097066 1.4097507 1.4157235 1.4157471 :EIG00591: 1.4157711 1.4225425 1.4225489 1.4225699 1.4388648 :EIG00596: 1.4388948 1.4389198 1.4544899 1.4545240 1.4545257 - + :EIG00601: 1.4580257 1.4580403 1.4580544 1.4636845 1.4636942 :EIG00606: 1.4637279 1.4637291 1.4637488 1.4637655 1.4656409 :EIG00611: 1.4656509 1.4656563 1.4727393 1.4727404 1.4757218 @@ -11232,7 +11232,7 @@ :EIG00636: 1.5597496 1.5597515 1.5597798 1.5598075 1.5662552 :EIG00641: 1.5662598 1.5662761 1.5985888 1.6062189 1.6062397 :EIG00646: 1.6062676 1.6198300 1.6198487 1.6198845 1.6198848 - + :EIG00651: 1.6199151 1.6199237 1.6319219 1.6319758 1.6320046 :EIG00656: 1.6343703 1.6344142 1.6344564 1.6442762 1.6443485 :EIG00661: 1.6443818 1.6443899 1.6444078 1.6444858 1.6484279 @@ -11243,7 +11243,7 @@ :EIG00686: 1.7093809 1.7094257 1.7094438 1.7109373 1.7109522 :EIG00691: 1.7109533 1.7142021 1.7142181 1.7142743 1.7206338 :EIG00696: 1.7206679 1.7207013 1.7399244 1.7399253 1.7399270 - + :EIG00701: 1.7659875 1.7660130 1.7660439 1.7742210 1.7742892 :EIG00706: 1.7743750 1.8064709 1.8064827 1.8065090 1.8065108 :EIG00711: 1.8065383 1.8065399 1.8101071 1.8101397 1.8101653 @@ -11254,7 +11254,7 @@ :EIG00736: 1.8422773 1.8422898 1.8422984 1.8555801 1.8555885 :EIG00741: 1.8556292 1.8556299 1.8556699 1.8556947 1.8671202 :EIG00746: 1.8671496 1.8671617 1.8895509 1.8895618 1.8895860 - + :EIG00751: 1.8952065 1.8952683 1.8952867 1.8952887 1.8953062 :EIG00756: 1.8953692 1.9121043 1.9121562 1.9122015 1.9219752 :EIG00761: 1.9219871 1.9220111 1.9230431 1.9230714 1.9231036 @@ -11265,7 +11265,7 @@ :EIG00786: 1.9651859 1.9651914 1.9652272 1.9652384 1.9652676 :EIG00791: 1.9652828 1.9718043 1.9903604 1.9903763 1.9903920 :EIG00796: 1.9959506 1.9959776 1.9960102 1.9975172 1.9975226 - + :EIG00801: 1.9975355 2.0319369 2.0319381 2.0319428 2.0511389 :EIG00806: 2.0660478 2.0660488 2.0660642 2.0732883 2.0733346 :EIG00811: 2.0733730 2.0733787 2.0734300 2.0734581 2.0735418 @@ -11276,7 +11276,7 @@ :EIG00836: 2.1125011 2.1125020 2.1125064 2.1144387 2.1203417 :EIG00841: 2.1203502 2.1204291 2.1204305 2.1205244 2.1205291 :EIG00846: 2.1219541 2.1219808 2.1220155 2.1343807 2.1343841 - + :EIG00851: 2.1599732 2.1600114 2.1600215 2.1600260 2.1600295 :EIG00856: 2.1600809 2.1623314 2.1623850 2.1624541 2.1726830 :EIG00861: 2.1726854 2.1727080 2.1727874 2.1728029 2.1817556 @@ -11287,7 +11287,7 @@ :EIG00886: 2.2407804 2.2408400 2.2408962 2.2409003 2.2409556 :EIG00891: 2.2410142 2.2482159 2.2482614 2.2483089 2.2602023 :EIG00896: 2.2602344 2.2602691 2.2679113 2.2679492 2.2679986 - + :EIG00901: 2.2730437 2.2730455 2.2731981 2.2732460 2.2732993 :EIG00906: 2.2825861 2.2826085 2.2826288 2.2910190 2.2966144 :EIG00911: 2.2966323 2.2966498 2.2966504 2.2966698 2.2966939 @@ -11298,7 +11298,7 @@ :EIG00936: 2.3757206 2.3775910 2.3787467 2.3787753 2.3787909 :EIG00941: 2.3847954 2.3847994 2.3848018 2.3871061 2.3871100 :EIG00946: 2.3871137 2.3971727 2.3972475 2.3973226 2.4001660 - + :EIG00951: 2.4001752 2.4001837 2.4052225 2.4052670 2.4052997 :EIG00956: 2.4053022 2.4053367 2.4053786 2.4149861 2.4150140 :EIG00961: 2.4150585 2.4219268 2.4219292 2.4237521 2.4237923 @@ -11309,7 +11309,7 @@ :EIG00986: 2.4695639 2.4695913 2.4829185 2.4829520 2.4829905 :EIG00991: 2.4854617 2.4855119 2.4855312 2.4855370 2.4855596 :EIG00996: 2.4856087 2.4888397 2.4888405 2.4888753 2.4888766 - + :EIG01001: 2.4889054 2.4889189 2.4907390 2.4958956 2.4958967 :EIG01006: 2.4959043 2.4994028 2.4994188 2.4994189 ******************************************************** @@ -11345,51 +11345,51 @@ -:POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na1 +:POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na1 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164119 -:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ001: EFG INSIDE SPHERE 1 = -0.000294 UP TO R = 2.50000 -:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na2 +:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164089 -:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ002: EFG INSIDE SPHERE 2 = 0.000193 UP TO R = 2.50000 -:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na3 +:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na3 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164089 -:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 VXX VYY VZZ UP TO R @@ -11399,17 +11399,17 @@ -:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na4 +:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na4 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164089 -:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 VXX VYY VZZ UP TO R @@ -11419,52 +11419,52 @@ -:POS005: ATOM -5 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na5 +:POS005: ATOM -5 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na5 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164089 -:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ005: EFG INSIDE SPHERE 5 = 0.000194 UP TO R = 2.50000 -:POS006: ATOM -6 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na6 +:POS006: ATOM -6 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na6 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164089 -:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ006: EFG INSIDE SPHERE 6 = 0.000193 UP TO R = 2.50000 -:POS007: ATOM -7 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na7 +:POS007: ATOM -7 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na7 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164078 -:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0664 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -11474,18 +11474,18 @@ -:POS008: ATOM -8 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na8 +:POS008: ATOM -8 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na8 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164078 -:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0664 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -11495,18 +11495,18 @@ -:POS009: ATOM -9 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na9 +:POS009: ATOM -9 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na9 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164112 -:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -11516,18 +11516,18 @@ -:POS010: ATOM -10 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 +:POS010: ATOM -10 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164066 -:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -11537,18 +11537,18 @@ -:POS011: ATOM -11 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 +:POS011: ATOM -11 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164087 -:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -11558,18 +11558,18 @@ -:POS012: ATOM -12 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na12 +:POS012: ATOM -12 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na12 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164090 -:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -11579,18 +11579,18 @@ -:POS013: ATOM -13 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl13 +:POS013: ATOM -13 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl13 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 6.400318 -:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -11600,18 +11600,18 @@ -:POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl14 +:POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl14 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 6.400320 -:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -11621,51 +11621,51 @@ -:POS015: ATOM -15 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl15 +:POS015: ATOM -15 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl15 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 6.400754 -:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL015: 1.8311 4.5646 0.0042 0.0007 1.5216 3.0430 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 1.8245 -1.0471 0.0015 -1.6220 0.0006 -1.6980 0.0002 -1.7336 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0066 -0.2235 4.5631 -0.1950 0.0036 -0.2004 0.0004 -0.1870 :VZZ015: EFG INSIDE SPHERE 15 = -0.003655 UP TO R = 2.50000 -:POS016: ATOM -16 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl16 +:POS016: ATOM -16 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl16 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 6.399897 -:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL016: 1.8311 4.5638 0.0042 0.0007 1.5212 3.0426 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 1.8245 -1.0457 0.0015 -1.6202 0.0006 -1.6966 0.0002 -1.7324 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0066 -0.2233 4.5623 -0.1936 0.0036 -0.2003 0.0004 -0.1868 :VZZ016: EFG INSIDE SPHERE 16 = 0.003068 UP TO R = 2.50000 -:POS017: ATOM -17 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl17 +:POS017: ATOM -17 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl17 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 6.400321 -:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R @@ -11675,17 +11675,17 @@ -:POS018: ATOM -18 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl18 +:POS018: ATOM -18 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl18 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 6.400319 -:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R @@ -11695,52 +11695,52 @@ -:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl19 +:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl19 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 6.400319 -:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL019: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ019: EFG INSIDE SPHERE 19 = -0.000582 UP TO R = 2.50000 -:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl20 +:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl20 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 6.400321 -:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL020: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 :VZZ020: EFG INSIDE SPHERE 20 = 0.000989 UP TO R = 2.50000 -:POS021: ATOM -21 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 +:POS021: ATOM -21 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 6.400333 -:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -11750,18 +11750,18 @@ -:POS022: ATOM -22 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 +:POS022: ATOM -22 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 6.400332 -:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -11771,18 +11771,18 @@ -:POS023: ATOM -23 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 +:POS023: ATOM -23 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 6.400333 -:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -11792,18 +11792,18 @@ -:POS024: ATOM -24 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 +:POS024: ATOM -24 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 6.400333 -:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -12022,7 +12022,7 @@ :RTO023: 23 25.473548 0.000000 3536.577561 3562.051109 :RTO024: 24 25.473550 0.000000 3536.577561 3562.051111 Note: symmetry trapping - + CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9386999 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 @@ -12051,7 +12051,7 @@ :NTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003310 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 - + CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9388247 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 @@ -12080,7 +12080,7 @@ :OTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003310 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 - + CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 @@ -12109,7 +12109,7 @@ :DIS : CHARGE DISTANCE ( 0.0000000 for atom 16 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.766D-09 0.108D-08 0.134D-08 - + ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * @@ -12119,9 +12119,9 @@ * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** - -:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 6.952E-08 % -:CHARG: CLM CHARGE /ATOM 13.53765 DISTAN 9.130E-09 % + +:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 6.952E-08 % +:CHARG: CLM CHARGE /ATOM 13.53765 DISTAN 9.130E-09 % :INFO : Dynamic rescale 1.205E+01 1.000E-01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Singular value 5.356E+00 Weight 1.000E+00 Projections -6.587E-10 3.434E-09 @@ -12134,7 +12134,7 @@ :DIRP : |BROYD|= 2.855E-08 |PRATT|= 3.389E-09 ANGLE= 7.6 DEGREES :DIRB : |BROYD|= 3.483E-08 |PRATT|= 4.791E-09 ANGLE= 14.3 DEGREES :MIX : MSR1 REGULARIZATION: 3.50E-04 GREED: 0.114 - + CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9388247 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 @@ -12251,9 +12251,9 @@ --------- :NATO : 24 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL - SUBSTANCE: Title + SUBSTANCE: Title - LATTICE = P + LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 @@ -12867,7 +12867,7 @@ :VZERY:v0,v0c,v0x -1.71492 -0.94486 -0.77006 v5,v5c,v5x -1.71492 -0.94486 -0.77006 :VZERX:v0,v0c,v0x -1.12280 -0.47242 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 @@ -12879,7 +12879,7 @@ :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 @@ -12891,7 +12891,7 @@ :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 @@ -12903,7 +12903,7 @@ :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 @@ -12915,7 +12915,7 @@ :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 @@ -12927,7 +12927,7 @@ :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 @@ -12939,7 +12939,7 @@ :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 @@ -12951,7 +12951,7 @@ :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 @@ -12963,7 +12963,7 @@ :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 @@ -12975,7 +12975,7 @@ :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 @@ -12987,7 +12987,7 @@ :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 @@ -12999,7 +12999,7 @@ :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 @@ -13011,7 +13011,7 @@ :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -13021,7 +13021,7 @@ :E1_0013: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -13031,7 +13031,7 @@ :E1_0014: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -13041,7 +13041,7 @@ :E1_0015: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -13051,7 +13051,7 @@ :E1_0016: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -13061,7 +13061,7 @@ :E1_0017: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -13071,7 +13071,7 @@ :E1_0018: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -13081,7 +13081,7 @@ :E1_0019: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -13091,7 +13091,7 @@ :E1_0020: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -13101,7 +13101,7 @@ :E1_0021: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -13111,7 +13111,7 @@ :E1_0022: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -13121,7 +13121,7 @@ :E1_0023: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -13132,7 +13132,7 @@ APW+lo K= 0.25000 0.25000 0.25000 1 -:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: +:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7372871 -3.7372757 -3.7372750 -3.7372667 -3.7371833 :EIG00006: -3.7371679 -3.7371671 -3.7371569 -3.7371560 -3.7371441 @@ -13144,7 +13144,7 @@ :EIG00036: -1.6742397 -1.6740455 -1.6740345 -1.6740170 -1.6740095 :EIG00041: -1.6740085 -1.6740040 -1.6739961 -1.6739886 -1.6739699 :EIG00046: -1.6739010 -1.6738701 -1.6738631 -1.6738326 -1.6738243 - + :EIG00051: -1.6737990 -1.6737932 -1.6737922 -1.6737724 -1.6737607 :EIG00056: -1.6737539 -1.6737438 -1.6737360 -1.6737332 -1.6737190 :EIG00061: -1.6733994 -1.6733975 -1.6733904 -1.6733851 -1.6733831 @@ -13155,7 +13155,7 @@ :EIG00086: -1.6730668 -1.6730597 -1.6730513 -1.6730420 -1.6730196 :EIG00091: -1.6729951 -1.6729887 -1.6729826 -1.6729581 -1.6729488 :EIG00096: -1.6729340 -1.6729282 -1.6729192 -1.6729105 -1.6729055 - + :EIG00101: -1.6728821 -1.6728663 -1.6728662 -1.6728539 -1.6728426 :EIG00106: -1.6728407 -1.6728331 -1.6728314 -1.6728253 -1.6728184 :EIG00111: -1.6728016 -1.6727805 -1.6727785 -1.6727734 -1.6727598 @@ -13166,7 +13166,7 @@ :EIG00136: -1.0475723 -1.0472764 -1.0472186 -1.0471629 -1.0445830 :EIG00141: -1.0444527 -1.0444525 -1.0444513 -1.0444495 -1.0443541 :EIG00146: -1.0436205 -1.0436153 -1.0436068 -1.0417039 -1.0416339 - + :EIG00151: -1.0415902 -1.0412362 -1.0412274 -1.0412112 -1.0405354 :EIG00156: -1.0404459 -1.0404459 -1.0404454 -1.0404439 -1.0402997 :EIG00161: -0.2677514 -0.2677491 -0.2677452 -0.2600573 -0.2512547 @@ -13177,7 +13177,7 @@ :EIG00186: -0.2334470 -0.2334425 -0.2334372 -0.2107894 -0.2107855 :EIG00191: -0.2107632 -0.2107624 -0.2107403 -0.2107373 -0.2067276 :EIG00196: -0.2067070 -0.2066857 -0.2053034 -0.2052850 -0.2052667 - + :EIG00201: -0.1914429 -0.1914401 -0.1914381 -0.1884253 -0.1884078 :EIG00206: -0.1883793 -0.1883788 -0.1883502 -0.1883369 -0.1813536 :EIG00211: -0.1813381 -0.1813041 -0.1813032 -0.1812676 -0.1812562 @@ -13188,7 +13188,7 @@ :EIG00236: -0.1654231 -0.1654104 -0.1654095 -0.1653964 -0.1653243 :EIG00241: -0.1623681 -0.1623675 -0.1623672 -0.1561347 -0.1561339 :EIG00246: -0.1545487 -0.1545176 -0.1544891 -0.1538597 -0.1537984 - + :EIG00251: -0.1537339 -0.1516913 -0.1516591 -0.1516311 -0.1432242 :EIG00256: -0.1432239 0.2633356 0.3358610 0.3358952 0.3359298 :EIG00261: 0.3814215 0.3819038 0.3819377 0.3819743 0.4178994 @@ -13199,7 +13199,7 @@ :EIG00286: 0.4836159 0.4836486 0.4836661 0.4836766 0.4837023 :EIG00291: 0.4837139 0.5115175 0.5115528 0.5115920 0.5289001 :EIG00296: 0.5289206 0.5289571 0.5289578 0.5289962 0.5290098 - + :EIG00301: 0.5470272 0.5470461 0.5470645 0.5567182 0.5567460 :EIG00306: 0.5567728 0.5567765 0.5568059 0.5568228 0.5727507 :EIG00311: 0.5727599 0.5727739 0.5753389 0.5753744 0.5754094 @@ -13210,7 +13210,7 @@ :EIG00336: 0.6123289 0.6123427 0.6330845 0.6330934 0.6330935 :EIG00341: 0.6333840 0.6508351 0.6508386 0.6508421 0.6512041 :EIG00346: 0.6512261 0.6512515 0.6694191 0.6694209 0.6793131 - + :EIG00351: 0.6793401 0.6793705 0.6829014 0.6829034 0.6829211 :EIG00356: 0.6864345 0.6864381 0.7026399 0.7026798 0.7027170 :EIG00361: 0.7173898 0.7174374 0.7174816 0.7269405 0.7269709 @@ -13221,7 +13221,7 @@ :EIG00386: 0.7942110 0.7942378 0.8081002 0.8081023 0.8325868 :EIG00391: 0.8325982 0.8326101 0.8460889 0.8460956 0.8461075 :EIG00396: 0.8607593 0.8607902 0.8608097 0.8608100 0.8608395 - + :EIG00401: 0.8608763 0.8626361 0.8626590 0.8626777 0.8924830 :EIG00406: 0.8924949 0.8925200 0.8929087 0.8929192 0.8929334 :EIG00411: 0.9049505 0.9049512 0.9049682 0.9049714 0.9049850 @@ -13232,7 +13232,7 @@ :EIG00436: 1.0199469 1.0199601 1.0200011 1.0320458 1.0320485 :EIG00441: 1.0320687 1.0320691 1.0320795 1.0321128 1.0352883 :EIG00446: 1.0352930 1.0352986 1.0364534 1.0364588 1.0364650 - + :EIG00451: 1.0373515 1.0373580 1.0373673 1.0555355 1.0556079 :EIG00456: 1.0556808 1.0612696 1.0612738 1.0612950 1.0612978 :EIG00461: 1.0613172 1.0613230 1.0701208 1.0701230 1.0701418 @@ -13243,7 +13243,7 @@ :EIG00486: 1.1318820 1.1319029 1.1494102 1.1494613 1.1495065 :EIG00491: 1.1495109 1.1495427 1.1496054 1.1648039 1.1648059 :EIG00496: 1.1769026 1.1769187 1.1769365 1.1816467 1.1816556 - + :EIG00501: 1.1816879 1.1816887 1.1817243 1.1817278 1.2000435 :EIG00506: 1.2000480 1.2000523 1.2051322 1.2051605 1.2051870 :EIG00511: 1.2150301 1.2161129 1.2161391 1.2161666 1.2182323 @@ -13254,7 +13254,7 @@ :EIG00536: 1.2671399 1.2671460 1.2671669 1.2671687 1.2671912 :EIG00541: 1.2671914 1.2694462 1.2694486 1.2737322 1.2737560 :EIG00546: 1.2737822 1.2764599 1.2765086 1.2765539 1.2867778 - + :EIG00551: 1.2867818 1.2867912 1.3000413 1.3000635 1.3000884 :EIG00556: 1.3375929 1.3376527 1.3376892 1.3376920 1.3377179 :EIG00561: 1.3377953 1.3435179 1.3435278 1.3435769 1.3435777 @@ -13265,7 +13265,7 @@ :EIG00586: 1.4096639 1.4097066 1.4097507 1.4157235 1.4157471 :EIG00591: 1.4157711 1.4225425 1.4225489 1.4225699 1.4388648 :EIG00596: 1.4388948 1.4389198 1.4544899 1.4545240 1.4545257 - + :EIG00601: 1.4580257 1.4580403 1.4580544 1.4636845 1.4636942 :EIG00606: 1.4637279 1.4637291 1.4637488 1.4637655 1.4656409 :EIG00611: 1.4656509 1.4656563 1.4727393 1.4727404 1.4757218 @@ -13276,7 +13276,7 @@ :EIG00636: 1.5597496 1.5597515 1.5597798 1.5598075 1.5662552 :EIG00641: 1.5662598 1.5662761 1.5985888 1.6062189 1.6062397 :EIG00646: 1.6062676 1.6198300 1.6198487 1.6198845 1.6198848 - + :EIG00651: 1.6199151 1.6199237 1.6319219 1.6319758 1.6320046 :EIG00656: 1.6343703 1.6344142 1.6344564 1.6442762 1.6443485 :EIG00661: 1.6443818 1.6443899 1.6444078 1.6444858 1.6484279 @@ -13287,7 +13287,7 @@ :EIG00686: 1.7093809 1.7094257 1.7094438 1.7109373 1.7109522 :EIG00691: 1.7109533 1.7142021 1.7142181 1.7142743 1.7206338 :EIG00696: 1.7206679 1.7207013 1.7399244 1.7399253 1.7399270 - + :EIG00701: 1.7659875 1.7660130 1.7660439 1.7742210 1.7742892 :EIG00706: 1.7743750 1.8064709 1.8064827 1.8065090 1.8065108 :EIG00711: 1.8065383 1.8065399 1.8101071 1.8101397 1.8101653 @@ -13298,7 +13298,7 @@ :EIG00736: 1.8422773 1.8422898 1.8422984 1.8555801 1.8555885 :EIG00741: 1.8556292 1.8556299 1.8556699 1.8556947 1.8671202 :EIG00746: 1.8671496 1.8671617 1.8895509 1.8895618 1.8895860 - + :EIG00751: 1.8952065 1.8952683 1.8952867 1.8952887 1.8953062 :EIG00756: 1.8953692 1.9121043 1.9121562 1.9122015 1.9219752 :EIG00761: 1.9219871 1.9220111 1.9230431 1.9230714 1.9231036 @@ -13309,7 +13309,7 @@ :EIG00786: 1.9651859 1.9651914 1.9652272 1.9652384 1.9652676 :EIG00791: 1.9652828 1.9718043 1.9903604 1.9903763 1.9903920 :EIG00796: 1.9959506 1.9959776 1.9960102 1.9975172 1.9975226 - + :EIG00801: 1.9975355 2.0319369 2.0319381 2.0319428 2.0511389 :EIG00806: 2.0660478 2.0660488 2.0660642 2.0732883 2.0733346 :EIG00811: 2.0733730 2.0733787 2.0734300 2.0734581 2.0735418 @@ -13320,7 +13320,7 @@ :EIG00836: 2.1125011 2.1125020 2.1125064 2.1144387 2.1203417 :EIG00841: 2.1203502 2.1204291 2.1204305 2.1205244 2.1205291 :EIG00846: 2.1219541 2.1219808 2.1220155 2.1343807 2.1343841 - + :EIG00851: 2.1599732 2.1600114 2.1600215 2.1600260 2.1600295 :EIG00856: 2.1600809 2.1623314 2.1623850 2.1624541 2.1726830 :EIG00861: 2.1726854 2.1727080 2.1727874 2.1728029 2.1817556 @@ -13331,7 +13331,7 @@ :EIG00886: 2.2407804 2.2408400 2.2408962 2.2409003 2.2409556 :EIG00891: 2.2410142 2.2482159 2.2482614 2.2483089 2.2602023 :EIG00896: 2.2602344 2.2602691 2.2679113 2.2679492 2.2679986 - + :EIG00901: 2.2730437 2.2730455 2.2731981 2.2732460 2.2732993 :EIG00906: 2.2825861 2.2826085 2.2826288 2.2910190 2.2966144 :EIG00911: 2.2966323 2.2966498 2.2966504 2.2966698 2.2966939 @@ -13342,7 +13342,7 @@ :EIG00936: 2.3757206 2.3775910 2.3787467 2.3787753 2.3787909 :EIG00941: 2.3847954 2.3847994 2.3848018 2.3871061 2.3871100 :EIG00946: 2.3871137 2.3971727 2.3972475 2.3973226 2.4001660 - + :EIG00951: 2.4001752 2.4001837 2.4052225 2.4052670 2.4052997 :EIG00956: 2.4053022 2.4053367 2.4053786 2.4149861 2.4150140 :EIG00961: 2.4150585 2.4219268 2.4219292 2.4237521 2.4237923 @@ -13353,7 +13353,7 @@ :EIG00986: 2.4695639 2.4695913 2.4829185 2.4829520 2.4829905 :EIG00991: 2.4854617 2.4855119 2.4855312 2.4855370 2.4855596 :EIG00996: 2.4856087 2.4888397 2.4888405 2.4888753 2.4888766 - + :EIG01001: 2.4889054 2.4889189 2.4907390 2.4958956 2.4958967 :EIG01006: 2.4959043 2.4994028 2.4994188 2.4994189 ******************************************************** @@ -13389,51 +13389,51 @@ -:POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na1 +:POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na1 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164119 -:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ001: EFG INSIDE SPHERE 1 = -0.000294 UP TO R = 2.50000 -:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na2 +:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164089 -:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ002: EFG INSIDE SPHERE 2 = 0.000193 UP TO R = 2.50000 -:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na3 +:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na3 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164089 -:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 VXX VYY VZZ UP TO R @@ -13443,17 +13443,17 @@ -:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na4 +:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na4 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164089 -:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 VXX VYY VZZ UP TO R @@ -13463,52 +13463,52 @@ -:POS005: ATOM -5 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na5 +:POS005: ATOM -5 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na5 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164089 -:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ005: EFG INSIDE SPHERE 5 = 0.000194 UP TO R = 2.50000 -:POS006: ATOM -6 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na6 +:POS006: ATOM -6 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na6 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164089 -:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ006: EFG INSIDE SPHERE 6 = 0.000193 UP TO R = 2.50000 -:POS007: ATOM -7 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na7 +:POS007: ATOM -7 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na7 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164078 -:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0664 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -13518,18 +13518,18 @@ -:POS008: ATOM -8 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na8 +:POS008: ATOM -8 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na8 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164078 -:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0664 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -13539,18 +13539,18 @@ -:POS009: ATOM -9 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na9 +:POS009: ATOM -9 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na9 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164112 -:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -13560,18 +13560,18 @@ -:POS010: ATOM -10 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 +:POS010: ATOM -10 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164066 -:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -13581,18 +13581,18 @@ -:POS011: ATOM -11 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 +:POS011: ATOM -11 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164087 -:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -13602,18 +13602,18 @@ -:POS012: ATOM -12 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na12 +:POS012: ATOM -12 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na12 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164090 -:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -13623,18 +13623,18 @@ -:POS013: ATOM -13 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl13 +:POS013: ATOM -13 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl13 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 6.400318 -:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -13644,18 +13644,18 @@ -:POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl14 +:POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl14 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 6.400320 -:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -13665,51 +13665,51 @@ -:POS015: ATOM -15 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl15 +:POS015: ATOM -15 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl15 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 6.400754 -:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL015: 1.8311 4.5646 0.0042 0.0007 1.5216 3.0430 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 1.8245 -1.0471 0.0015 -1.6220 0.0006 -1.6980 0.0002 -1.7336 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0066 -0.2235 4.5631 -0.1950 0.0036 -0.2004 0.0004 -0.1870 :VZZ015: EFG INSIDE SPHERE 15 = -0.003655 UP TO R = 2.50000 -:POS016: ATOM -16 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl16 +:POS016: ATOM -16 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl16 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 6.399897 -:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL016: 1.8311 4.5638 0.0042 0.0007 1.5212 3.0426 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 1.8245 -1.0457 0.0015 -1.6202 0.0006 -1.6966 0.0002 -1.7324 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0066 -0.2233 4.5623 -0.1936 0.0036 -0.2003 0.0004 -0.1868 :VZZ016: EFG INSIDE SPHERE 16 = 0.003068 UP TO R = 2.50000 -:POS017: ATOM -17 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl17 +:POS017: ATOM -17 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl17 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 6.400321 -:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R @@ -13719,17 +13719,17 @@ -:POS018: ATOM -18 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl18 +:POS018: ATOM -18 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl18 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 6.400319 -:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R @@ -13739,52 +13739,52 @@ -:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl19 +:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl19 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 6.400319 -:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL019: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ019: EFG INSIDE SPHERE 19 = -0.000582 UP TO R = 2.50000 -:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl20 +:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl20 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 6.400321 -:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL020: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 :VZZ020: EFG INSIDE SPHERE 20 = 0.000989 UP TO R = 2.50000 -:POS021: ATOM -21 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 +:POS021: ATOM -21 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 6.400333 -:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -13794,18 +13794,18 @@ -:POS022: ATOM -22 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 +:POS022: ATOM -22 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 6.400332 -:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -13815,18 +13815,18 @@ -:POS023: ATOM -23 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 +:POS023: ATOM -23 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 6.400333 -:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -13836,18 +13836,18 @@ -:POS024: ATOM -24 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 +:POS024: ATOM -24 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 6.400333 -:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -14066,7 +14066,7 @@ :RTO023: 23 25.473548 0.000000 3536.577561 3562.051109 :RTO024: 24 25.473550 0.000000 3536.577561 3562.051111 Note: symmetry trapping - + CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9386999 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 @@ -14095,7 +14095,7 @@ :NTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003310 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 - + CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9388247 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 @@ -14124,7 +14124,7 @@ :OTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003310 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 - + CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 @@ -14153,7 +14153,7 @@ :DIS : CHARGE DISTANCE ( 0.0000000 for atom 16 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.356D-09 0.376D-09 0.494D-09 - + ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * @@ -14163,9 +14163,9 @@ * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** - -:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 1.714E-08 % -:CHARG: CLM CHARGE /ATOM 13.53765 DISTAN 2.660E-09 % + +:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 1.714E-08 % +:CHARG: CLM CHARGE /ATOM 13.53765 DISTAN 2.660E-09 % :INFO : Dynamic rescale 1.234E+01 1.000E-01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Singular value 5.990E+00 Weight 1.000E+00 Projections 1.774E-10 5.635E-10 @@ -14179,7 +14179,7 @@ :DIRP : |BROYD|= 2.003E-09 |PRATT|= 7.909E-10 ANGLE= 32.0 DEGREES :DIRB : |BROYD|= 2.430E-09 |PRATT|= 1.207E-09 ANGLE= 35.8 DEGREES :MIX : MSR1 REGULARIZATION: 3.50E-04 GREED: 0.105 - + CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9388247 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 @@ -14296,9 +14296,9 @@ --------- :NATO : 24 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL - SUBSTANCE: Title + SUBSTANCE: Title - LATTICE = P + LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 @@ -14912,7 +14912,7 @@ :VZERY:v0,v0c,v0x -1.71492 -0.94486 -0.77006 v5,v5c,v5x -1.71492 -0.94486 -0.77006 :VZERX:v0,v0c,v0x -1.12280 -0.47242 -0.65038 v5,v5c,v5x -1.12281 -0.47243 -0.65038 - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 @@ -14924,7 +14924,7 @@ :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 @@ -14936,7 +14936,7 @@ :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 @@ -14948,7 +14948,7 @@ :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 @@ -14960,7 +14960,7 @@ :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 @@ -14972,7 +14972,7 @@ :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 @@ -14984,7 +14984,7 @@ :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 @@ -14996,7 +14996,7 @@ :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 @@ -15008,7 +15008,7 @@ :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 @@ -15020,7 +15020,7 @@ :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 @@ -15032,7 +15032,7 @@ :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 @@ -15044,7 +15044,7 @@ :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 @@ -15056,7 +15056,7 @@ :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -15066,7 +15066,7 @@ :E1_0013: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -15076,7 +15076,7 @@ :E1_0014: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -15086,7 +15086,7 @@ :E1_0015: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -15096,7 +15096,7 @@ :E1_0016: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -15106,7 +15106,7 @@ :E1_0017: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -15116,7 +15116,7 @@ :E1_0018: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -15126,7 +15126,7 @@ :E1_0019: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -15136,7 +15136,7 @@ :E1_0020: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -15146,7 +15146,7 @@ :E1_0021: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -15156,7 +15156,7 @@ :E1_0022: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -15166,7 +15166,7 @@ :E1_0023: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -15177,7 +15177,7 @@ APW+lo K= 0.25000 0.25000 0.25000 1 -:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: +:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7372871 -3.7372757 -3.7372750 -3.7372667 -3.7371833 :EIG00006: -3.7371679 -3.7371671 -3.7371569 -3.7371560 -3.7371441 @@ -15189,7 +15189,7 @@ :EIG00036: -1.6742397 -1.6740455 -1.6740345 -1.6740170 -1.6740095 :EIG00041: -1.6740085 -1.6740040 -1.6739961 -1.6739886 -1.6739699 :EIG00046: -1.6739010 -1.6738701 -1.6738631 -1.6738326 -1.6738243 - + :EIG00051: -1.6737990 -1.6737932 -1.6737922 -1.6737724 -1.6737607 :EIG00056: -1.6737539 -1.6737438 -1.6737360 -1.6737332 -1.6737190 :EIG00061: -1.6733994 -1.6733975 -1.6733904 -1.6733851 -1.6733831 @@ -15200,7 +15200,7 @@ :EIG00086: -1.6730668 -1.6730597 -1.6730513 -1.6730420 -1.6730196 :EIG00091: -1.6729951 -1.6729887 -1.6729826 -1.6729581 -1.6729488 :EIG00096: -1.6729340 -1.6729282 -1.6729192 -1.6729105 -1.6729055 - + :EIG00101: -1.6728821 -1.6728663 -1.6728662 -1.6728539 -1.6728426 :EIG00106: -1.6728407 -1.6728331 -1.6728314 -1.6728253 -1.6728184 :EIG00111: -1.6728016 -1.6727805 -1.6727785 -1.6727734 -1.6727598 @@ -15211,7 +15211,7 @@ :EIG00136: -1.0475723 -1.0472764 -1.0472186 -1.0471629 -1.0445830 :EIG00141: -1.0444527 -1.0444525 -1.0444513 -1.0444495 -1.0443541 :EIG00146: -1.0436205 -1.0436153 -1.0436068 -1.0417039 -1.0416339 - + :EIG00151: -1.0415902 -1.0412362 -1.0412274 -1.0412112 -1.0405354 :EIG00156: -1.0404459 -1.0404459 -1.0404454 -1.0404439 -1.0402997 :EIG00161: -0.2677514 -0.2677491 -0.2677452 -0.2600573 -0.2512547 @@ -15222,7 +15222,7 @@ :EIG00186: -0.2334470 -0.2334425 -0.2334372 -0.2107894 -0.2107855 :EIG00191: -0.2107632 -0.2107624 -0.2107403 -0.2107373 -0.2067276 :EIG00196: -0.2067070 -0.2066857 -0.2053034 -0.2052850 -0.2052667 - + :EIG00201: -0.1914429 -0.1914401 -0.1914381 -0.1884253 -0.1884078 :EIG00206: -0.1883793 -0.1883788 -0.1883502 -0.1883369 -0.1813536 :EIG00211: -0.1813381 -0.1813041 -0.1813032 -0.1812676 -0.1812562 @@ -15233,7 +15233,7 @@ :EIG00236: -0.1654231 -0.1654104 -0.1654095 -0.1653964 -0.1653243 :EIG00241: -0.1623681 -0.1623675 -0.1623672 -0.1561347 -0.1561339 :EIG00246: -0.1545487 -0.1545176 -0.1544891 -0.1538597 -0.1537984 - + :EIG00251: -0.1537339 -0.1516913 -0.1516591 -0.1516311 -0.1432242 :EIG00256: -0.1432239 0.2633356 0.3358610 0.3358952 0.3359298 :EIG00261: 0.3814215 0.3819038 0.3819377 0.3819743 0.4178994 @@ -15244,7 +15244,7 @@ :EIG00286: 0.4836159 0.4836486 0.4836661 0.4836766 0.4837023 :EIG00291: 0.4837139 0.5115175 0.5115528 0.5115920 0.5289001 :EIG00296: 0.5289206 0.5289571 0.5289578 0.5289962 0.5290098 - + :EIG00301: 0.5470272 0.5470461 0.5470645 0.5567182 0.5567460 :EIG00306: 0.5567728 0.5567765 0.5568059 0.5568228 0.5727507 :EIG00311: 0.5727599 0.5727739 0.5753389 0.5753744 0.5754094 @@ -15255,7 +15255,7 @@ :EIG00336: 0.6123289 0.6123427 0.6330845 0.6330934 0.6330935 :EIG00341: 0.6333840 0.6508351 0.6508386 0.6508421 0.6512041 :EIG00346: 0.6512261 0.6512515 0.6694191 0.6694209 0.6793131 - + :EIG00351: 0.6793401 0.6793705 0.6829014 0.6829034 0.6829211 :EIG00356: 0.6864345 0.6864381 0.7026399 0.7026798 0.7027170 :EIG00361: 0.7173898 0.7174374 0.7174816 0.7269405 0.7269709 @@ -15266,7 +15266,7 @@ :EIG00386: 0.7942110 0.7942378 0.8081002 0.8081023 0.8325868 :EIG00391: 0.8325982 0.8326101 0.8460889 0.8460956 0.8461075 :EIG00396: 0.8607593 0.8607902 0.8608097 0.8608100 0.8608395 - + :EIG00401: 0.8608763 0.8626361 0.8626590 0.8626777 0.8924830 :EIG00406: 0.8924949 0.8925200 0.8929087 0.8929192 0.8929334 :EIG00411: 0.9049505 0.9049512 0.9049682 0.9049714 0.9049850 @@ -15277,7 +15277,7 @@ :EIG00436: 1.0199469 1.0199601 1.0200011 1.0320458 1.0320485 :EIG00441: 1.0320687 1.0320691 1.0320795 1.0321128 1.0352883 :EIG00446: 1.0352930 1.0352986 1.0364534 1.0364588 1.0364650 - + :EIG00451: 1.0373515 1.0373580 1.0373673 1.0555355 1.0556079 :EIG00456: 1.0556808 1.0612696 1.0612738 1.0612950 1.0612978 :EIG00461: 1.0613172 1.0613230 1.0701208 1.0701230 1.0701418 @@ -15288,7 +15288,7 @@ :EIG00486: 1.1318820 1.1319029 1.1494102 1.1494613 1.1495065 :EIG00491: 1.1495109 1.1495427 1.1496054 1.1648039 1.1648059 :EIG00496: 1.1769026 1.1769187 1.1769365 1.1816467 1.1816556 - + :EIG00501: 1.1816879 1.1816887 1.1817243 1.1817278 1.2000435 :EIG00506: 1.2000480 1.2000523 1.2051322 1.2051605 1.2051870 :EIG00511: 1.2150301 1.2161129 1.2161391 1.2161666 1.2182323 @@ -15299,7 +15299,7 @@ :EIG00536: 1.2671399 1.2671460 1.2671669 1.2671687 1.2671912 :EIG00541: 1.2671914 1.2694462 1.2694486 1.2737322 1.2737560 :EIG00546: 1.2737822 1.2764599 1.2765086 1.2765539 1.2867778 - + :EIG00551: 1.2867818 1.2867912 1.3000413 1.3000635 1.3000884 :EIG00556: 1.3375929 1.3376527 1.3376892 1.3376920 1.3377179 :EIG00561: 1.3377953 1.3435179 1.3435278 1.3435769 1.3435777 @@ -15310,7 +15310,7 @@ :EIG00586: 1.4096639 1.4097066 1.4097507 1.4157235 1.4157471 :EIG00591: 1.4157711 1.4225425 1.4225489 1.4225699 1.4388648 :EIG00596: 1.4388948 1.4389198 1.4544899 1.4545240 1.4545257 - + :EIG00601: 1.4580257 1.4580403 1.4580544 1.4636845 1.4636942 :EIG00606: 1.4637279 1.4637291 1.4637488 1.4637655 1.4656409 :EIG00611: 1.4656509 1.4656563 1.4727393 1.4727404 1.4757218 @@ -15321,7 +15321,7 @@ :EIG00636: 1.5597496 1.5597515 1.5597798 1.5598075 1.5662552 :EIG00641: 1.5662598 1.5662761 1.5985888 1.6062189 1.6062397 :EIG00646: 1.6062676 1.6198300 1.6198487 1.6198845 1.6198848 - + :EIG00651: 1.6199151 1.6199237 1.6319219 1.6319758 1.6320046 :EIG00656: 1.6343703 1.6344142 1.6344564 1.6442762 1.6443485 :EIG00661: 1.6443818 1.6443899 1.6444078 1.6444858 1.6484279 @@ -15332,7 +15332,7 @@ :EIG00686: 1.7093809 1.7094257 1.7094438 1.7109373 1.7109522 :EIG00691: 1.7109533 1.7142021 1.7142181 1.7142743 1.7206338 :EIG00696: 1.7206679 1.7207013 1.7399244 1.7399253 1.7399270 - + :EIG00701: 1.7659875 1.7660130 1.7660439 1.7742210 1.7742892 :EIG00706: 1.7743750 1.8064709 1.8064827 1.8065090 1.8065108 :EIG00711: 1.8065383 1.8065399 1.8101071 1.8101397 1.8101653 @@ -15343,7 +15343,7 @@ :EIG00736: 1.8422773 1.8422898 1.8422984 1.8555801 1.8555885 :EIG00741: 1.8556292 1.8556299 1.8556699 1.8556947 1.8671202 :EIG00746: 1.8671496 1.8671617 1.8895509 1.8895618 1.8895860 - + :EIG00751: 1.8952065 1.8952683 1.8952867 1.8952887 1.8953062 :EIG00756: 1.8953692 1.9121043 1.9121562 1.9122015 1.9219752 :EIG00761: 1.9219871 1.9220111 1.9230431 1.9230714 1.9231036 @@ -15354,7 +15354,7 @@ :EIG00786: 1.9651859 1.9651914 1.9652272 1.9652384 1.9652676 :EIG00791: 1.9652828 1.9718043 1.9903604 1.9903763 1.9903920 :EIG00796: 1.9959506 1.9959776 1.9960102 1.9975172 1.9975226 - + :EIG00801: 1.9975355 2.0319369 2.0319381 2.0319428 2.0511389 :EIG00806: 2.0660478 2.0660488 2.0660642 2.0732883 2.0733346 :EIG00811: 2.0733730 2.0733787 2.0734300 2.0734581 2.0735418 @@ -15365,7 +15365,7 @@ :EIG00836: 2.1125011 2.1125020 2.1125064 2.1144387 2.1203417 :EIG00841: 2.1203502 2.1204291 2.1204305 2.1205244 2.1205291 :EIG00846: 2.1219541 2.1219808 2.1220155 2.1343807 2.1343841 - + :EIG00851: 2.1599732 2.1600114 2.1600215 2.1600260 2.1600295 :EIG00856: 2.1600809 2.1623314 2.1623850 2.1624541 2.1726830 :EIG00861: 2.1726854 2.1727080 2.1727874 2.1728029 2.1817556 @@ -15376,7 +15376,7 @@ :EIG00886: 2.2407804 2.2408400 2.2408962 2.2409003 2.2409556 :EIG00891: 2.2410142 2.2482159 2.2482614 2.2483089 2.2602023 :EIG00896: 2.2602344 2.2602691 2.2679113 2.2679492 2.2679986 - + :EIG00901: 2.2730437 2.2730455 2.2731981 2.2732460 2.2732993 :EIG00906: 2.2825861 2.2826085 2.2826288 2.2910190 2.2966144 :EIG00911: 2.2966323 2.2966498 2.2966504 2.2966698 2.2966939 @@ -15387,7 +15387,7 @@ :EIG00936: 2.3757206 2.3775910 2.3787467 2.3787753 2.3787909 :EIG00941: 2.3847954 2.3847994 2.3848018 2.3871061 2.3871100 :EIG00946: 2.3871137 2.3971727 2.3972475 2.3973226 2.4001660 - + :EIG00951: 2.4001752 2.4001837 2.4052225 2.4052670 2.4052997 :EIG00956: 2.4053022 2.4053367 2.4053786 2.4149861 2.4150140 :EIG00961: 2.4150585 2.4219268 2.4219292 2.4237521 2.4237923 @@ -15398,7 +15398,7 @@ :EIG00986: 2.4695639 2.4695913 2.4829185 2.4829520 2.4829905 :EIG00991: 2.4854617 2.4855119 2.4855312 2.4855370 2.4855596 :EIG00996: 2.4856087 2.4888397 2.4888405 2.4888753 2.4888766 - + :EIG01001: 2.4889054 2.4889189 2.4907390 2.4958956 2.4958967 :EIG01006: 2.4959043 2.4994028 2.4994188 2.4994189 ******************************************************** @@ -15434,51 +15434,51 @@ -:POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na1 +:POS001: ATOM -1 POSITION = 0.00093 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na1 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164119 -:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ001: EFG INSIDE SPHERE 1 = -0.000294 UP TO R = 2.50000 -:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na2 +:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 11.000 Na2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164089 -:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ002: EFG INSIDE SPHERE 2 = 0.000193 UP TO R = 2.50000 -:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na3 +:POS003: ATOM -3 POSITION = 0.00000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na3 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.164089 -:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL003: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 VXX VYY VZZ UP TO R @@ -15488,17 +15488,17 @@ -:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na4 +:POS004: ATOM -4 POSITION = 0.50000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 11.000 Na4 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164089 -:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL004: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 VXX VYY VZZ UP TO R @@ -15508,52 +15508,52 @@ -:POS005: ATOM -5 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na5 +:POS005: ATOM -5 POSITION = 0.00000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na5 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164089 -:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ005: EFG INSIDE SPHERE 5 = 0.000194 UP TO R = 2.50000 -:POS006: ATOM -6 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na6 +:POS006: ATOM -6 POSITION = 0.50000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 11.000 Na6 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164089 -:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 :VZZ006: EFG INSIDE SPHERE 6 = 0.000193 UP TO R = 2.50000 -:POS007: ATOM -7 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na7 +:POS007: ATOM -7 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na7 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164078 -:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL007: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0664 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -15563,18 +15563,18 @@ -:POS008: ATOM -8 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na8 +:POS008: ATOM -8 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na8 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164078 -:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL008: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0664 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -15584,18 +15584,18 @@ -:POS009: ATOM -9 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na9 +:POS009: ATOM -9 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na9 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164112 -:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7319 5.9709 -1.6725 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2369 0.0759 -0.2039 0.0350 -0.1849 0.0077 -0.1812 QXX QXY QYY QZZ UP TO R @@ -15605,18 +15605,18 @@ -:POS010: ATOM -10 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 +:POS010: ATOM -10 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164066 -:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0664 -0.2367 0.0759 -0.2036 0.0350 -0.1846 0.0077 -0.1809 QXX QXY QYY QZZ UP TO R @@ -15626,18 +15626,18 @@ -:POS011: ATOM -11 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 +:POS011: ATOM -11 POSITION = 0.25000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164087 -:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -15647,18 +15647,18 @@ -:POS012: ATOM -12 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na12 +:POS012: ATOM -12 POSITION = 0.75000 0.50000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na12 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164090 -:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -15668,18 +15668,18 @@ -:POS013: ATOM -13 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl13 +:POS013: ATOM -13 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl13 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 6.400318 -:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL013: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 1.8245 -1.0465 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -15689,18 +15689,18 @@ -:POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl14 +:POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 4 ZZ= 17.000 Cl14 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 6.400320 -:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL014: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 1.8245 -1.0463 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0066 -0.2233 4.5627 -0.1942 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -15710,51 +15710,51 @@ -:POS015: ATOM -15 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl15 +:POS015: ATOM -15 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl15 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 6.400754 -:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL015: 1.8311 4.5646 0.0042 0.0007 1.5216 3.0430 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 1.8245 -1.0471 0.0015 -1.6220 0.0006 -1.6980 0.0002 -1.7336 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0066 -0.2235 4.5631 -0.1950 0.0036 -0.2004 0.0004 -0.1870 :VZZ015: EFG INSIDE SPHERE 15 = -0.003655 UP TO R = 2.50000 -:POS016: ATOM -16 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl16 +:POS016: ATOM -16 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 1 ZZ= 17.000 Cl16 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 6.399897 -:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL016: 1.8311 4.5638 0.0042 0.0007 1.5212 3.0426 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 1.8245 -1.0457 0.0015 -1.6202 0.0006 -1.6966 0.0002 -1.7324 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0066 -0.2233 4.5623 -0.1936 0.0036 -0.2003 0.0004 -0.1868 :VZZ016: EFG INSIDE SPHERE 16 = 0.003068 UP TO R = 2.50000 -:POS017: ATOM -17 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl17 +:POS017: ATOM -17 POSITION = 0.25000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl17 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 6.400321 -:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL017: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R @@ -15764,17 +15764,17 @@ -:POS018: ATOM -18 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl18 +:POS018: ATOM -18 POSITION = 0.75000 0.50000 0.00000 MULTIPLICITY = 2 ZZ= 17.000 Cl18 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 6.400319 -:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL018: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R @@ -15784,52 +15784,52 @@ -:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl19 +:POS019: ATOM -19 POSITION = 0.25000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl19 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 6.400319 -:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL019: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ019: EFG INSIDE SPHERE 19 = -0.000582 UP TO R = 2.50000 -:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl20 +:POS020: ATOM -20 POSITION = 0.75000 0.50000 0.50000 MULTIPLICITY = 1 ZZ= 17.000 Cl20 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 6.400321 -:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL020: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 :VZZ020: EFG INSIDE SPHERE 20 = 0.000989 UP TO R = 2.50000 -:POS021: ATOM -21 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 +:POS021: ATOM -21 POSITION = 0.50000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 6.400333 -:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -15839,18 +15839,18 @@ -:POS022: ATOM -22 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 +:POS022: ATOM -22 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 6.400332 -:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -15860,18 +15860,18 @@ -:POS023: ATOM -23 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 +:POS023: ATOM -23 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 6.400333 -:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -15881,18 +15881,18 @@ -:POS024: ATOM -24 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 +:POS024: ATOM -24 POSITION = 0.00000 0.25000 0.50000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 6.400333 -:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -16183,7 +16183,7 @@ :RTO023: 23 25.473548 0.000000 3536.577561 3562.051109 :RTO024: 24 25.473550 0.000000 3536.577561 3562.051111 Note: symmetry trapping - + CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9386999 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 @@ -16212,7 +16212,7 @@ :NTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003310 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 - + CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9388247 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 @@ -16241,7 +16241,7 @@ :OTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003310 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 - + CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 @@ -16270,7 +16270,7 @@ :DIS : CHARGE DISTANCE ( 0.0000000 for atom 16 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.272D-09 0.294D-09 0.391D-09 - + ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * @@ -16280,9 +16280,9 @@ * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** - -:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 1.312E-08 % -:CHARG: CLM CHARGE /ATOM 13.53765 DISTAN 2.037E-09 % + +:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 1.312E-08 % +:CHARG: CLM CHARGE /ATOM 13.53765 DISTAN 2.037E-09 % :INFO : Dynamic rescale 1.257E+01 1.000E-01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Singular value 6.248E+00 Weight 1.000E+00 Projections -1.002E-10 9.170E-10 @@ -16297,7 +16297,7 @@ :DIRP : |BROYD|= 5.078E-09 |PRATT|= 8.049E-10 ANGLE= 27.0 DEGREES :DIRB : |BROYD|= 6.196E-09 |PRATT|= 1.217E-09 ANGLE= 28.5 DEGREES :MIX : MSR1 REGULARIZATION: 9.52E-04 GREED: 0.138 - + CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9388247 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1641188 diff --git a/example/NaCl-wien2k/NaCl-002.scf b/example/NaCl-wien2k/NaCl-002.scf index 9bdf4d4b..f0af6b00 100644 --- a/example/NaCl-wien2k/NaCl-002.scf +++ b/example/NaCl-wien2k/NaCl-002.scf @@ -9,9 +9,9 @@ --------- :NATO : 24 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL - SUBSTANCE: Title + SUBSTANCE: Title - LATTICE = P + LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 @@ -625,7 +625,7 @@ :VZERY:v0,v0c,v0x -1.71492 -0.94486 -0.77006 v5,v5c,v5x -1.71492 -0.94486 -0.77006 :VZERX:v0,v0c,v0x -1.12293 -0.47255 -0.65038 v5,v5c,v5x -1.12268 -0.47230 -0.65037 - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 @@ -637,7 +637,7 @@ :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 @@ -649,7 +649,7 @@ :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 @@ -661,7 +661,7 @@ :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 @@ -673,7 +673,7 @@ :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 @@ -685,7 +685,7 @@ :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 @@ -697,7 +697,7 @@ :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 @@ -709,7 +709,7 @@ :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 @@ -721,7 +721,7 @@ :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 @@ -733,7 +733,7 @@ :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 @@ -745,7 +745,7 @@ :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 @@ -757,7 +757,7 @@ :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 @@ -769,7 +769,7 @@ :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -779,7 +779,7 @@ :E1_0013: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -789,7 +789,7 @@ :E1_0014: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -799,7 +799,7 @@ :E1_0015: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -809,7 +809,7 @@ :E1_0016: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -819,7 +819,7 @@ :E1_0017: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -829,7 +829,7 @@ :E1_0018: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -839,7 +839,7 @@ :E1_0019: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -849,7 +849,7 @@ :E1_0020: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -859,7 +859,7 @@ :E1_0021: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -869,7 +869,7 @@ :E1_0022: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -879,7 +879,7 @@ :E1_0023: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -890,7 +890,7 @@ APW+lo K= 0.25000 0.25000 0.25000 1 -:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: +:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7377030 -3.7372284 -3.7372200 -3.7372119 -3.7372090 :EIG00006: -3.7372051 -3.7372012 -3.7371644 -3.7371537 -3.7371444 @@ -902,7 +902,7 @@ :EIG00036: -1.6742814 -1.6741145 -1.6741106 -1.6740835 -1.6740219 :EIG00041: -1.6739995 -1.6739992 -1.6739960 -1.6739798 -1.6739524 :EIG00046: -1.6739293 -1.6738925 -1.6738631 -1.6738429 -1.6738351 - + :EIG00051: -1.6737983 -1.6737913 -1.6737887 -1.6737605 -1.6737563 :EIG00056: -1.6737543 -1.6737406 -1.6737356 -1.6736972 -1.6736882 :EIG00061: -1.6734576 -1.6734531 -1.6734164 -1.6733828 -1.6733806 @@ -913,7 +913,7 @@ :EIG00086: -1.6730627 -1.6730537 -1.6730505 -1.6730267 -1.6730070 :EIG00091: -1.6729944 -1.6729855 -1.6729793 -1.6729646 -1.6729486 :EIG00096: -1.6729381 -1.6729224 -1.6729132 -1.6729035 -1.6729005 - + :EIG00101: -1.6728851 -1.6728616 -1.6728593 -1.6728508 -1.6728425 :EIG00106: -1.6728375 -1.6728338 -1.6728233 -1.6728157 -1.6728106 :EIG00111: -1.6728014 -1.6727752 -1.6727634 -1.6727631 -1.6727609 @@ -924,7 +924,7 @@ :EIG00136: -1.0475641 -1.0472395 -1.0472209 -1.0471966 -1.0445136 :EIG00141: -1.0444671 -1.0444537 -1.0444536 -1.0444395 -1.0444042 :EIG00146: -1.0436231 -1.0436162 -1.0435997 -1.0416593 -1.0416390 - + :EIG00151: -1.0416093 -1.0412400 -1.0412335 -1.0412238 -1.0404903 :EIG00156: -1.0404492 -1.0404445 -1.0404435 -1.0404397 -1.0403795 :EIG00161: -0.2677542 -0.2677500 -0.2677399 -0.2600565 -0.2512558 @@ -935,7 +935,7 @@ :EIG00186: -0.2334447 -0.2334427 -0.2334401 -0.2108003 -0.2107940 :EIG00191: -0.2107630 -0.2107621 -0.2107298 -0.2107274 -0.2067323 :EIG00196: -0.2067056 -0.2066795 -0.2053028 -0.2052864 -0.2052700 - + :EIG00201: -0.1914612 -0.1914388 -0.1914198 -0.1884369 -0.1884028 :EIG00206: -0.1883806 -0.1883796 -0.1883561 -0.1883212 -0.1813359 :EIG00211: -0.1813205 -0.1813035 -0.1813033 -0.1812857 -0.1812727 @@ -946,7 +946,7 @@ :EIG00236: -0.1654445 -0.1654110 -0.1654108 -0.1653724 -0.1653655 :EIG00241: -0.1623685 -0.1623684 -0.1623667 -0.1561337 -0.1561328 :EIG00246: -0.1545348 -0.1545188 -0.1545038 -0.1538397 -0.1537976 - + :EIG00251: -0.1537554 -0.1516768 -0.1516613 -0.1516456 -0.1432247 :EIG00256: -0.1432244 0.2633348 0.3358191 0.3358947 0.3359696 :EIG00261: 0.3814098 0.3818707 0.3819374 0.3820164 0.4178974 @@ -957,7 +957,7 @@ :EIG00286: 0.4835507 0.4836521 0.4836651 0.4836757 0.4836890 :EIG00291: 0.4837921 0.5115272 0.5115523 0.5115819 0.5288444 :EIG00296: 0.5288530 0.5289549 0.5289595 0.5290588 0.5290681 - + :EIG00301: 0.5469912 0.5470457 0.5470992 0.5566520 0.5566954 :EIG00306: 0.5567704 0.5567780 0.5568499 0.5568949 0.5727103 :EIG00311: 0.5727558 0.5728135 0.5753466 0.5753790 0.5754013 @@ -968,7 +968,7 @@ :EIG00336: 0.6123297 0.6123435 0.6330702 0.6330942 0.6331137 :EIG00341: 0.6333779 0.6507974 0.6508412 0.6508450 0.6512271 :EIG00346: 0.6512307 0.6512586 0.6694193 0.6694224 0.6793230 - + :EIG00351: 0.6793394 0.6793615 0.6829015 0.6829050 0.6829218 :EIG00356: 0.6864343 0.6864383 0.7026624 0.7026804 0.7026940 :EIG00361: 0.7174340 0.7174362 0.7174369 0.7268871 0.7269610 @@ -979,7 +979,7 @@ :EIG00386: 0.7942111 0.7942484 0.8080997 0.8081026 0.8325322 :EIG00391: 0.8325974 0.8326642 0.8460868 0.8460945 0.8461091 :EIG00396: 0.8606547 0.8607698 0.8608084 0.8608135 0.8608553 - + :EIG00401: 0.8609726 0.8626351 0.8626627 0.8626839 0.8924255 :EIG00406: 0.8924877 0.8925360 0.8929174 0.8929232 0.8929623 :EIG00411: 0.9048969 0.9049073 0.9049688 0.9049689 0.9050366 @@ -990,7 +990,7 @@ :EIG00436: 1.0199509 1.0199679 1.0199904 1.0319372 1.0319928 :EIG00441: 1.0320522 1.0320694 1.0321351 1.0322137 1.0352514 :EIG00446: 1.0352927 1.0353374 1.0364343 1.0364586 1.0364885 - + :EIG00451: 1.0373396 1.0373562 1.0373895 1.0556027 1.0556050 :EIG00456: 1.0556086 1.0612140 1.0612335 1.0612952 1.0612993 :EIG00461: 1.0613623 1.0613786 1.0701234 1.0701240 1.0701400 @@ -1001,7 +1001,7 @@ :EIG00486: 1.1319034 1.1319054 1.1494355 1.1494689 1.1495005 :EIG00491: 1.1495067 1.1495398 1.1495804 1.1648021 1.1648042 :EIG00496: 1.1768424 1.1769186 1.1769811 1.1815397 1.1816190 - + :EIG00501: 1.1816887 1.1816896 1.1817606 1.1818463 1.1999980 :EIG00506: 1.2000482 1.2000984 1.2051177 1.2051592 1.2052026 :EIG00511: 1.2150298 1.2161289 1.2161379 1.2161419 1.2182257 @@ -1012,7 +1012,7 @@ :EIG00536: 1.2670728 1.2671024 1.2671655 1.2671657 1.2672318 :EIG00541: 1.2672631 1.2694481 1.2694515 1.2737242 1.2737578 :EIG00546: 1.2737911 1.2764903 1.2765196 1.2765247 1.2867129 - + :EIG00551: 1.2867845 1.2868599 1.3000047 1.3000628 1.3001270 :EIG00556: 1.3375667 1.3376689 1.3376846 1.3376857 1.3377054 :EIG00561: 1.3378200 1.3435216 1.3435282 1.3435742 1.3435801 @@ -1023,7 +1023,7 @@ :EIG00586: 1.4096497 1.4097073 1.4097637 1.4156873 1.4157483 :EIG00591: 1.4158112 1.4225215 1.4225422 1.4225948 1.4388859 :EIG00596: 1.4388944 1.4388961 1.4544689 1.4545216 1.4545421 - + :EIG00601: 1.4580361 1.4580398 1.4580445 1.4636156 1.4636356 :EIG00606: 1.4637250 1.4637305 1.4637890 1.4638341 1.4655611 :EIG00611: 1.4656564 1.4657442 1.4727399 1.4727429 1.4757227 @@ -1034,7 +1034,7 @@ :EIG00636: 1.5597481 1.5597507 1.5598084 1.5598791 1.5662469 :EIG00641: 1.5662547 1.5662913 1.5985892 1.6061976 1.6062380 :EIG00646: 1.6062893 1.6197764 1.6198376 1.6198773 1.6198797 - + :EIG00651: 1.6199274 1.6199824 1.6319343 1.6319741 1.6319849 :EIG00656: 1.6343482 1.6344174 1.6344769 1.6442352 1.6443377 :EIG00661: 1.6443755 1.6443868 1.6444218 1.6445293 1.6484353 @@ -1045,7 +1045,7 @@ :EIG00686: 1.7093829 1.7094440 1.7094762 1.7108774 1.7109502 :EIG00691: 1.7110148 1.7142150 1.7142288 1.7142624 1.7206531 :EIG00696: 1.7206713 1.7206860 1.7398462 1.7399247 1.7400062 - + :EIG00701: 1.7659493 1.7660131 1.7660795 1.7742889 1.7742910 :EIG00706: 1.7743062 1.8064406 1.8064570 1.8065054 1.8065134 :EIG00711: 1.8065525 1.8065713 1.8101319 1.8101405 1.8101453 @@ -1056,7 +1056,7 @@ :EIG00736: 1.8422783 1.8422887 1.8422956 1.8555403 1.8556018 :EIG00741: 1.8556269 1.8556383 1.8556636 1.8557200 1.8671063 :EIG00746: 1.8671518 1.8671765 1.8895440 1.8895613 1.8895862 - + :EIG00751: 1.8952223 1.8952474 1.8952865 1.8952865 1.8953313 :EIG00756: 1.8953514 1.9121498 1.9121521 1.9121541 1.9219852 :EIG00761: 1.9219905 1.9219941 1.9230681 1.9230706 1.9230736 @@ -1067,7 +1067,7 @@ :EIG00786: 1.9651335 1.9651509 1.9652306 1.9652388 1.9653038 :EIG00791: 1.9653385 1.9718036 1.9903340 1.9903765 1.9904173 :EIG00796: 1.9959181 1.9959767 1.9960169 1.9974768 1.9975532 - + :EIG00801: 1.9975789 2.0318410 2.0319400 2.0320365 2.0511390 :EIG00806: 2.0660134 2.0660479 2.0660936 2.0732898 2.0733096 :EIG00811: 2.0733657 2.0733732 2.0734187 2.0734681 2.0735480 @@ -1078,7 +1078,7 @@ :EIG00836: 2.1124646 2.1125027 2.1125390 2.1144390 2.1203251 :EIG00841: 2.1203855 2.1204296 2.1204363 2.1204763 2.1205053 :EIG00846: 2.1219165 2.1219835 2.1220890 2.1343824 2.1343867 - + :EIG00851: 2.1599384 2.1600007 2.1600168 2.1600249 2.1600418 :EIG00856: 2.1601042 2.1623559 2.1623845 2.1624387 2.1725917 :EIG00861: 2.1726927 2.1727119 2.1727955 2.1728752 2.1817300 @@ -1089,7 +1089,7 @@ :EIG00886: 2.2408144 2.2408668 2.2408966 2.2408993 2.2409267 :EIG00891: 2.2409806 2.2482283 2.2482612 2.2483011 2.2601783 :EIG00896: 2.2602347 2.2602896 2.2679451 2.2679464 2.2679559 - + :EIG00901: 2.2729777 2.2730202 2.2732128 2.2732705 2.2733525 :EIG00906: 2.2825494 2.2826100 2.2826686 2.2910191 2.2965867 :EIG00911: 2.2966072 2.2966488 2.2966502 2.2966894 2.2967173 @@ -1100,7 +1100,7 @@ :EIG00936: 2.3757196 2.3775786 2.3787230 2.3787737 2.3788233 :EIG00941: 2.3847536 2.3847953 2.3848331 2.3871047 2.3871154 :EIG00946: 2.3871254 2.3972416 2.3972450 2.3972528 2.4000514 - + :EIG00951: 2.4001955 2.4002969 2.4052382 2.4052661 2.4052980 :EIG00956: 2.4053015 2.4053395 2.4053689 2.4150140 2.4150141 :EIG00961: 2.4150269 2.4219219 2.4219280 2.4237787 2.4237931 @@ -1111,7 +1111,7 @@ :EIG00986: 2.4695457 2.4695918 2.4829386 2.4829498 2.4829654 :EIG00991: 2.4854833 2.4855131 2.4855300 2.4855382 2.4855568 :EIG00996: 2.4855839 2.4888337 2.4888538 2.4888735 2.4888757 - + :EIG01001: 2.4889005 2.4889099 2.4907450 2.4958714 2.4958938 :EIG01006: 2.4959245 2.4993821 2.4994186 2.4994373 ******************************************************** @@ -1147,18 +1147,18 @@ -:POS001: ATOM -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na1 +:POS001: ATOM -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na1 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164083 -:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0664 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -1168,18 +1168,18 @@ -:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na2 +:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na2 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164073 -:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0664 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -1189,51 +1189,51 @@ -:POS003: ATOM -3 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na3 +:POS003: ATOM -3 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na3 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.163249 -:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0681 6.0464 0.0379 0.0086 2.0152 4.0312 0.0000 0.0151 0.0025 0.0153 0.0049 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7323 5.9709 -1.6729 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0663 -0.2368 0.0756 -0.2039 0.0348 -0.1849 0.0076 -0.1812 :VZZ003: EFG INSIDE SPHERE 3 = 0.016133 UP TO R = 2.50000 -:POS004: ATOM -4 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na4 +:POS004: ATOM -4 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na4 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164962 -:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 2.0686 6.0471 0.0383 0.0087 2.0159 4.0312 0.0000 0.0155 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7311 5.9709 -1.6717 0.0031 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0667 -0.2368 0.0762 -0.2036 0.0352 -0.1846 0.0077 -0.1809 :VZZ004: EFG INSIDE SPHERE 4 = -0.016108 UP TO R = 2.50000 -:POS005: ATOM -5 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na5 +:POS005: ATOM -5 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na5 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164083 -:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1812 VXX VYY VZZ UP TO R @@ -1243,17 +1243,17 @@ -:POS006: ATOM -6 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na6 +:POS006: ATOM -6 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na6 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164096 -:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0433 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1846 0.0077 -0.1810 VXX VYY VZZ UP TO R @@ -1263,52 +1263,52 @@ -:POS007: ATOM -7 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na7 +:POS007: ATOM -7 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na7 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164089 -:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 :VZZ007: EFG INSIDE SPHERE 7 = -0.000010 UP TO R = 2.50000 -:POS008: ATOM -8 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na8 +:POS008: ATOM -8 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na8 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164092 -:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL008: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 :VZZ008: EFG INSIDE SPHERE 8 = 0.000417 UP TO R = 2.50000 -:POS009: ATOM -9 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na9 +:POS009: ATOM -9 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na9 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164089 -:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -1318,18 +1318,18 @@ -:POS010: ATOM -10 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 +:POS010: ATOM -10 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164087 -:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -1339,18 +1339,18 @@ -:POS011: ATOM -11 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 +:POS011: ATOM -11 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164088 -:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -1360,18 +1360,18 @@ -:POS012: ATOM -12 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na12 +:POS012: ATOM -12 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na12 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164089 -:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -1381,51 +1381,51 @@ -:POS013: ATOM -13 POSITION = 0.25093 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl13 +:POS013: ATOM -13 POSITION = 0.25093 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl13 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 6.400326 -:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL013: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ013: EFG INSIDE SPHERE 13 = -0.000035 UP TO R = 2.50000 -:POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl14 +:POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl14 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 6.400316 -:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL014: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ014: EFG INSIDE SPHERE 14 = 0.000513 UP TO R = 2.50000 -:POS015: ATOM -15 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl15 +:POS015: ATOM -15 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl15 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 6.400320 -:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R @@ -1435,17 +1435,17 @@ -:POS016: ATOM -16 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl16 +:POS016: ATOM -16 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl16 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 6.400320 -:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R @@ -1455,52 +1455,52 @@ -:POS017: ATOM -17 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl17 +:POS017: ATOM -17 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl17 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 6.400323 -:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL017: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ017: EFG INSIDE SPHERE 17 = -0.000031 UP TO R = 2.50000 -:POS018: ATOM -18 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl18 +:POS018: ATOM -18 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl18 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 6.400323 -:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL018: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ018: EFG INSIDE SPHERE 18 = -0.000025 UP TO R = 2.50000 -:POS019: ATOM -19 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl19 +:POS019: ATOM -19 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl19 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 6.400319 -:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -1510,18 +1510,18 @@ -:POS020: ATOM -20 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl20 +:POS020: ATOM -20 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl20 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 6.400319 -:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -1531,18 +1531,18 @@ -:POS021: ATOM -21 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 +:POS021: ATOM -21 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 6.400307 -:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 1.8311 4.5642 0.0042 0.0007 1.5213 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -1552,18 +1552,18 @@ -:POS022: ATOM -22 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 +:POS022: ATOM -22 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 6.400356 -:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 1.8311 4.5642 0.0042 0.0007 1.5215 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -1573,18 +1573,18 @@ -:POS023: ATOM -23 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 +:POS023: ATOM -23 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 6.400333 -:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -1594,18 +1594,18 @@ -:POS024: ATOM -24 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 +:POS024: ATOM -24 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 6.400333 -:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -1824,7 +1824,7 @@ :RTO023: 23 25.473544 0.000000 3536.577556 3562.051100 :RTO024: 24 25.473553 0.000000 3536.577567 3562.051120 Note: symmetry trapping - + CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9387098 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 @@ -1853,7 +1853,7 @@ :NTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003313 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 - + CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9388337 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 @@ -1882,7 +1882,7 @@ :OTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003313 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 - + CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000001 @@ -1911,7 +1911,7 @@ :DIS : CHARGE DISTANCE ( 0.0000001 for atom 3 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.185D-07 0.196D-07 0.236D-07 - + ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * @@ -1921,11 +1921,11 @@ * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** - -:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 1.034E-06 % -:CHARG: CLM CHARGE /ATOM 13.53766 DISTAN 1.093E-07 % + +:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 1.034E-06 % +:CHARG: CLM CHARGE /ATOM 13.53766 DISTAN 1.093E-07 % :MIX : PRATT REGULARIZATION: 3.50E-04 GREED: 0.035 - + CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9388337 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 @@ -2042,9 +2042,9 @@ --------- :NATO : 24 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL - SUBSTANCE: Title + SUBSTANCE: Title - LATTICE = P + LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 @@ -2658,7 +2658,7 @@ :VZERY:v0,v0c,v0x -1.71492 -0.94486 -0.77006 v5,v5c,v5x -1.71492 -0.94486 -0.77006 :VZERX:v0,v0c,v0x -1.12293 -0.47255 -0.65038 v5,v5c,v5x -1.12268 -0.47230 -0.65037 - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 @@ -2670,7 +2670,7 @@ :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 @@ -2682,7 +2682,7 @@ :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 @@ -2694,7 +2694,7 @@ :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 @@ -2706,7 +2706,7 @@ :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 @@ -2718,7 +2718,7 @@ :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 @@ -2730,7 +2730,7 @@ :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 @@ -2742,7 +2742,7 @@ :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 @@ -2754,7 +2754,7 @@ :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 @@ -2766,7 +2766,7 @@ :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 @@ -2778,7 +2778,7 @@ :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 @@ -2790,7 +2790,7 @@ :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 @@ -2802,7 +2802,7 @@ :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2812,7 +2812,7 @@ :E1_0013: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2822,7 +2822,7 @@ :E1_0014: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2832,7 +2832,7 @@ :E1_0015: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2842,7 +2842,7 @@ :E1_0016: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2852,7 +2852,7 @@ :E1_0017: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2862,7 +2862,7 @@ :E1_0018: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2872,7 +2872,7 @@ :E1_0019: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2882,7 +2882,7 @@ :E1_0020: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2892,7 +2892,7 @@ :E1_0021: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2902,7 +2902,7 @@ :E1_0022: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2912,7 +2912,7 @@ :E1_0023: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -2923,7 +2923,7 @@ APW+lo K= 0.25000 0.25000 0.25000 1 -:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: +:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7377030 -3.7372284 -3.7372200 -3.7372119 -3.7372090 :EIG00006: -3.7372051 -3.7372012 -3.7371644 -3.7371537 -3.7371444 @@ -2935,7 +2935,7 @@ :EIG00036: -1.6742814 -1.6741145 -1.6741106 -1.6740835 -1.6740219 :EIG00041: -1.6739995 -1.6739992 -1.6739960 -1.6739798 -1.6739524 :EIG00046: -1.6739293 -1.6738925 -1.6738631 -1.6738429 -1.6738351 - + :EIG00051: -1.6737983 -1.6737913 -1.6737887 -1.6737605 -1.6737563 :EIG00056: -1.6737543 -1.6737406 -1.6737356 -1.6736972 -1.6736882 :EIG00061: -1.6734576 -1.6734531 -1.6734164 -1.6733828 -1.6733806 @@ -2946,7 +2946,7 @@ :EIG00086: -1.6730627 -1.6730537 -1.6730505 -1.6730267 -1.6730070 :EIG00091: -1.6729944 -1.6729855 -1.6729793 -1.6729646 -1.6729486 :EIG00096: -1.6729381 -1.6729224 -1.6729132 -1.6729035 -1.6729005 - + :EIG00101: -1.6728851 -1.6728616 -1.6728593 -1.6728508 -1.6728425 :EIG00106: -1.6728375 -1.6728338 -1.6728233 -1.6728157 -1.6728106 :EIG00111: -1.6728014 -1.6727752 -1.6727634 -1.6727631 -1.6727609 @@ -2957,7 +2957,7 @@ :EIG00136: -1.0475641 -1.0472395 -1.0472209 -1.0471966 -1.0445136 :EIG00141: -1.0444671 -1.0444537 -1.0444536 -1.0444395 -1.0444042 :EIG00146: -1.0436231 -1.0436162 -1.0435997 -1.0416593 -1.0416390 - + :EIG00151: -1.0416093 -1.0412400 -1.0412335 -1.0412238 -1.0404903 :EIG00156: -1.0404492 -1.0404445 -1.0404435 -1.0404397 -1.0403795 :EIG00161: -0.2677542 -0.2677500 -0.2677399 -0.2600565 -0.2512558 @@ -2968,7 +2968,7 @@ :EIG00186: -0.2334447 -0.2334427 -0.2334401 -0.2108003 -0.2107940 :EIG00191: -0.2107630 -0.2107621 -0.2107298 -0.2107274 -0.2067323 :EIG00196: -0.2067056 -0.2066795 -0.2053028 -0.2052864 -0.2052700 - + :EIG00201: -0.1914612 -0.1914388 -0.1914198 -0.1884369 -0.1884028 :EIG00206: -0.1883806 -0.1883796 -0.1883561 -0.1883212 -0.1813359 :EIG00211: -0.1813205 -0.1813035 -0.1813033 -0.1812857 -0.1812727 @@ -2979,7 +2979,7 @@ :EIG00236: -0.1654445 -0.1654110 -0.1654108 -0.1653724 -0.1653655 :EIG00241: -0.1623685 -0.1623684 -0.1623667 -0.1561337 -0.1561328 :EIG00246: -0.1545348 -0.1545188 -0.1545038 -0.1538397 -0.1537976 - + :EIG00251: -0.1537554 -0.1516768 -0.1516613 -0.1516456 -0.1432247 :EIG00256: -0.1432244 0.2633348 0.3358191 0.3358947 0.3359696 :EIG00261: 0.3814098 0.3818707 0.3819374 0.3820164 0.4178974 @@ -2990,7 +2990,7 @@ :EIG00286: 0.4835507 0.4836521 0.4836651 0.4836757 0.4836890 :EIG00291: 0.4837921 0.5115272 0.5115523 0.5115819 0.5288444 :EIG00296: 0.5288530 0.5289549 0.5289595 0.5290588 0.5290681 - + :EIG00301: 0.5469912 0.5470457 0.5470992 0.5566520 0.5566954 :EIG00306: 0.5567704 0.5567780 0.5568499 0.5568949 0.5727103 :EIG00311: 0.5727558 0.5728135 0.5753466 0.5753790 0.5754013 @@ -3001,7 +3001,7 @@ :EIG00336: 0.6123297 0.6123435 0.6330702 0.6330942 0.6331137 :EIG00341: 0.6333779 0.6507974 0.6508412 0.6508450 0.6512271 :EIG00346: 0.6512307 0.6512586 0.6694193 0.6694224 0.6793230 - + :EIG00351: 0.6793394 0.6793615 0.6829015 0.6829050 0.6829218 :EIG00356: 0.6864343 0.6864383 0.7026624 0.7026804 0.7026940 :EIG00361: 0.7174340 0.7174362 0.7174369 0.7268871 0.7269610 @@ -3012,7 +3012,7 @@ :EIG00386: 0.7942111 0.7942484 0.8080997 0.8081026 0.8325322 :EIG00391: 0.8325974 0.8326642 0.8460868 0.8460945 0.8461091 :EIG00396: 0.8606547 0.8607698 0.8608084 0.8608135 0.8608553 - + :EIG00401: 0.8609726 0.8626351 0.8626627 0.8626839 0.8924255 :EIG00406: 0.8924877 0.8925360 0.8929174 0.8929232 0.8929623 :EIG00411: 0.9048969 0.9049073 0.9049688 0.9049689 0.9050366 @@ -3023,7 +3023,7 @@ :EIG00436: 1.0199509 1.0199679 1.0199904 1.0319372 1.0319928 :EIG00441: 1.0320522 1.0320694 1.0321351 1.0322137 1.0352514 :EIG00446: 1.0352927 1.0353374 1.0364343 1.0364586 1.0364885 - + :EIG00451: 1.0373396 1.0373562 1.0373895 1.0556027 1.0556050 :EIG00456: 1.0556086 1.0612140 1.0612335 1.0612952 1.0612993 :EIG00461: 1.0613623 1.0613786 1.0701234 1.0701240 1.0701400 @@ -3034,7 +3034,7 @@ :EIG00486: 1.1319034 1.1319054 1.1494355 1.1494689 1.1495005 :EIG00491: 1.1495067 1.1495398 1.1495804 1.1648021 1.1648042 :EIG00496: 1.1768424 1.1769186 1.1769811 1.1815397 1.1816190 - + :EIG00501: 1.1816887 1.1816896 1.1817606 1.1818463 1.1999980 :EIG00506: 1.2000482 1.2000984 1.2051177 1.2051592 1.2052026 :EIG00511: 1.2150298 1.2161289 1.2161379 1.2161419 1.2182257 @@ -3045,7 +3045,7 @@ :EIG00536: 1.2670728 1.2671024 1.2671655 1.2671657 1.2672318 :EIG00541: 1.2672631 1.2694481 1.2694515 1.2737242 1.2737578 :EIG00546: 1.2737911 1.2764903 1.2765196 1.2765247 1.2867129 - + :EIG00551: 1.2867845 1.2868599 1.3000047 1.3000628 1.3001270 :EIG00556: 1.3375667 1.3376689 1.3376846 1.3376857 1.3377054 :EIG00561: 1.3378200 1.3435216 1.3435282 1.3435742 1.3435801 @@ -3056,7 +3056,7 @@ :EIG00586: 1.4096497 1.4097073 1.4097637 1.4156873 1.4157483 :EIG00591: 1.4158112 1.4225215 1.4225422 1.4225948 1.4388859 :EIG00596: 1.4388944 1.4388961 1.4544689 1.4545216 1.4545421 - + :EIG00601: 1.4580361 1.4580398 1.4580445 1.4636156 1.4636356 :EIG00606: 1.4637250 1.4637305 1.4637890 1.4638341 1.4655611 :EIG00611: 1.4656564 1.4657442 1.4727399 1.4727429 1.4757227 @@ -3067,7 +3067,7 @@ :EIG00636: 1.5597481 1.5597507 1.5598084 1.5598791 1.5662469 :EIG00641: 1.5662547 1.5662913 1.5985892 1.6061976 1.6062380 :EIG00646: 1.6062893 1.6197764 1.6198376 1.6198773 1.6198797 - + :EIG00651: 1.6199274 1.6199824 1.6319343 1.6319741 1.6319849 :EIG00656: 1.6343482 1.6344174 1.6344769 1.6442352 1.6443377 :EIG00661: 1.6443755 1.6443868 1.6444218 1.6445293 1.6484353 @@ -3078,7 +3078,7 @@ :EIG00686: 1.7093829 1.7094440 1.7094762 1.7108774 1.7109502 :EIG00691: 1.7110148 1.7142150 1.7142288 1.7142624 1.7206531 :EIG00696: 1.7206713 1.7206860 1.7398462 1.7399247 1.7400062 - + :EIG00701: 1.7659493 1.7660131 1.7660795 1.7742889 1.7742910 :EIG00706: 1.7743062 1.8064406 1.8064570 1.8065054 1.8065134 :EIG00711: 1.8065525 1.8065713 1.8101319 1.8101405 1.8101453 @@ -3089,7 +3089,7 @@ :EIG00736: 1.8422783 1.8422887 1.8422956 1.8555403 1.8556018 :EIG00741: 1.8556269 1.8556383 1.8556636 1.8557200 1.8671063 :EIG00746: 1.8671518 1.8671765 1.8895440 1.8895613 1.8895862 - + :EIG00751: 1.8952223 1.8952474 1.8952865 1.8952865 1.8953313 :EIG00756: 1.8953514 1.9121498 1.9121521 1.9121541 1.9219852 :EIG00761: 1.9219905 1.9219941 1.9230681 1.9230706 1.9230736 @@ -3100,7 +3100,7 @@ :EIG00786: 1.9651335 1.9651509 1.9652306 1.9652388 1.9653038 :EIG00791: 1.9653385 1.9718036 1.9903340 1.9903765 1.9904173 :EIG00796: 1.9959181 1.9959767 1.9960169 1.9974768 1.9975532 - + :EIG00801: 1.9975789 2.0318410 2.0319400 2.0320365 2.0511390 :EIG00806: 2.0660134 2.0660479 2.0660936 2.0732898 2.0733096 :EIG00811: 2.0733657 2.0733732 2.0734187 2.0734681 2.0735480 @@ -3111,7 +3111,7 @@ :EIG00836: 2.1124646 2.1125027 2.1125390 2.1144390 2.1203251 :EIG00841: 2.1203855 2.1204296 2.1204363 2.1204763 2.1205053 :EIG00846: 2.1219165 2.1219835 2.1220890 2.1343824 2.1343867 - + :EIG00851: 2.1599384 2.1600007 2.1600168 2.1600249 2.1600418 :EIG00856: 2.1601042 2.1623559 2.1623845 2.1624387 2.1725917 :EIG00861: 2.1726927 2.1727119 2.1727955 2.1728752 2.1817300 @@ -3122,7 +3122,7 @@ :EIG00886: 2.2408144 2.2408668 2.2408966 2.2408993 2.2409267 :EIG00891: 2.2409806 2.2482283 2.2482612 2.2483011 2.2601783 :EIG00896: 2.2602347 2.2602896 2.2679451 2.2679464 2.2679559 - + :EIG00901: 2.2729777 2.2730202 2.2732128 2.2732705 2.2733525 :EIG00906: 2.2825494 2.2826100 2.2826686 2.2910191 2.2965867 :EIG00911: 2.2966072 2.2966488 2.2966502 2.2966894 2.2967173 @@ -3133,7 +3133,7 @@ :EIG00936: 2.3757196 2.3775786 2.3787230 2.3787737 2.3788233 :EIG00941: 2.3847536 2.3847953 2.3848331 2.3871047 2.3871154 :EIG00946: 2.3871254 2.3972416 2.3972450 2.3972528 2.4000514 - + :EIG00951: 2.4001955 2.4002969 2.4052382 2.4052661 2.4052980 :EIG00956: 2.4053015 2.4053395 2.4053689 2.4150140 2.4150141 :EIG00961: 2.4150269 2.4219219 2.4219280 2.4237787 2.4237931 @@ -3144,7 +3144,7 @@ :EIG00986: 2.4695457 2.4695918 2.4829386 2.4829498 2.4829654 :EIG00991: 2.4854833 2.4855131 2.4855300 2.4855382 2.4855568 :EIG00996: 2.4855839 2.4888337 2.4888538 2.4888735 2.4888757 - + :EIG01001: 2.4889005 2.4889099 2.4907450 2.4958714 2.4958938 :EIG01006: 2.4959245 2.4993821 2.4994186 2.4994373 ******************************************************** @@ -3180,18 +3180,18 @@ -:POS001: ATOM -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na1 +:POS001: ATOM -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na1 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164083 -:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0664 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -3201,18 +3201,18 @@ -:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na2 +:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na2 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164073 -:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0664 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -3222,51 +3222,51 @@ -:POS003: ATOM -3 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na3 +:POS003: ATOM -3 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na3 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.163249 -:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0681 6.0464 0.0379 0.0086 2.0152 4.0312 0.0000 0.0151 0.0025 0.0153 0.0049 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7323 5.9709 -1.6729 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0663 -0.2368 0.0756 -0.2039 0.0348 -0.1849 0.0076 -0.1812 :VZZ003: EFG INSIDE SPHERE 3 = 0.016133 UP TO R = 2.50000 -:POS004: ATOM -4 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na4 +:POS004: ATOM -4 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na4 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164962 -:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 2.0686 6.0471 0.0383 0.0087 2.0159 4.0312 0.0000 0.0155 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7311 5.9709 -1.6717 0.0031 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0667 -0.2368 0.0762 -0.2036 0.0352 -0.1846 0.0077 -0.1809 :VZZ004: EFG INSIDE SPHERE 4 = -0.016108 UP TO R = 2.50000 -:POS005: ATOM -5 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na5 +:POS005: ATOM -5 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na5 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164083 -:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1812 VXX VYY VZZ UP TO R @@ -3276,17 +3276,17 @@ -:POS006: ATOM -6 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na6 +:POS006: ATOM -6 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na6 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164096 -:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0433 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1846 0.0077 -0.1810 VXX VYY VZZ UP TO R @@ -3296,52 +3296,52 @@ -:POS007: ATOM -7 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na7 +:POS007: ATOM -7 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na7 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164089 -:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 :VZZ007: EFG INSIDE SPHERE 7 = -0.000010 UP TO R = 2.50000 -:POS008: ATOM -8 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na8 +:POS008: ATOM -8 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na8 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164092 -:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL008: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 :VZZ008: EFG INSIDE SPHERE 8 = 0.000417 UP TO R = 2.50000 -:POS009: ATOM -9 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na9 +:POS009: ATOM -9 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na9 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164089 -:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -3351,18 +3351,18 @@ -:POS010: ATOM -10 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 +:POS010: ATOM -10 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164087 -:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -3372,18 +3372,18 @@ -:POS011: ATOM -11 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 +:POS011: ATOM -11 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164088 -:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -3393,18 +3393,18 @@ -:POS012: ATOM -12 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na12 +:POS012: ATOM -12 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na12 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164089 -:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -3414,51 +3414,51 @@ -:POS013: ATOM -13 POSITION = 0.25093 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl13 +:POS013: ATOM -13 POSITION = 0.25093 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl13 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 6.400326 -:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL013: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ013: EFG INSIDE SPHERE 13 = -0.000035 UP TO R = 2.50000 -:POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl14 +:POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl14 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 6.400316 -:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL014: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ014: EFG INSIDE SPHERE 14 = 0.000513 UP TO R = 2.50000 -:POS015: ATOM -15 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl15 +:POS015: ATOM -15 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl15 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 6.400320 -:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R @@ -3468,17 +3468,17 @@ -:POS016: ATOM -16 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl16 +:POS016: ATOM -16 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl16 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 6.400320 -:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R @@ -3488,52 +3488,52 @@ -:POS017: ATOM -17 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl17 +:POS017: ATOM -17 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl17 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 6.400323 -:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL017: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ017: EFG INSIDE SPHERE 17 = -0.000031 UP TO R = 2.50000 -:POS018: ATOM -18 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl18 +:POS018: ATOM -18 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl18 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 6.400323 -:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL018: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ018: EFG INSIDE SPHERE 18 = -0.000025 UP TO R = 2.50000 -:POS019: ATOM -19 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl19 +:POS019: ATOM -19 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl19 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 6.400319 -:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3543,18 +3543,18 @@ -:POS020: ATOM -20 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl20 +:POS020: ATOM -20 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl20 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 6.400319 -:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3564,18 +3564,18 @@ -:POS021: ATOM -21 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 +:POS021: ATOM -21 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 6.400307 -:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 1.8311 4.5642 0.0042 0.0007 1.5213 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -3585,18 +3585,18 @@ -:POS022: ATOM -22 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 +:POS022: ATOM -22 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 6.400356 -:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 1.8311 4.5642 0.0042 0.0007 1.5215 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3606,18 +3606,18 @@ -:POS023: ATOM -23 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 +:POS023: ATOM -23 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 6.400333 -:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -3627,18 +3627,18 @@ -:POS024: ATOM -24 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 +:POS024: ATOM -24 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 6.400333 -:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -3857,7 +3857,7 @@ :RTO023: 23 25.473544 0.000000 3536.577556 3562.051100 :RTO024: 24 25.473553 0.000000 3536.577567 3562.051120 Note: symmetry trapping - + CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9387098 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 @@ -3886,7 +3886,7 @@ :NTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003313 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 - + CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9388337 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 @@ -3915,7 +3915,7 @@ :OTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003313 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 - + CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000001 @@ -3944,7 +3944,7 @@ :DIS : CHARGE DISTANCE ( 0.0000001 for atom 2 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.172D-07 0.188D-07 0.227D-07 - + ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * @@ -3954,9 +3954,9 @@ * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** - -:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 9.868E-07 % -:CHARG: CLM CHARGE /ATOM 13.53766 DISTAN 1.034E-07 % + +:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 9.868E-07 % +:CHARG: CLM CHARGE /ATOM 13.53766 DISTAN 1.034E-07 % :INFO : Dynamic rescale 9.644E+00 1.000E-01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Bounds 0.368D-01 0.200D+00 0.196D+00 0.368D-01 @@ -3964,7 +3964,7 @@ :DIRP : |BROYD|= 1.794E-07 |PRATT|= 1.243E-08 ANGLE= 0.1 DEGREES :DIRB : |BROYD|= 2.530E-07 |PRATT|= 1.754E-08 ANGLE= 0.2 DEGREES :MIX : MSR1 REGULARIZATION: 3.50E-04 GREED: 0.037 - + CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9388341 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 @@ -4081,9 +4081,9 @@ --------- :NATO : 24 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL - SUBSTANCE: Title + SUBSTANCE: Title - LATTICE = P + LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 @@ -4697,7 +4697,7 @@ :VZERY:v0,v0c,v0x -1.71492 -0.94486 -0.77006 v5,v5c,v5x -1.71492 -0.94486 -0.77006 :VZERX:v0,v0c,v0x -1.12293 -0.47255 -0.65038 v5,v5c,v5x -1.12268 -0.47230 -0.65037 - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 @@ -4709,7 +4709,7 @@ :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 @@ -4721,7 +4721,7 @@ :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 @@ -4733,7 +4733,7 @@ :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 @@ -4745,7 +4745,7 @@ :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 @@ -4757,7 +4757,7 @@ :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 @@ -4769,7 +4769,7 @@ :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 @@ -4781,7 +4781,7 @@ :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 @@ -4793,7 +4793,7 @@ :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 @@ -4805,7 +4805,7 @@ :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 @@ -4817,7 +4817,7 @@ :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 @@ -4829,7 +4829,7 @@ :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 @@ -4841,7 +4841,7 @@ :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -4851,7 +4851,7 @@ :E1_0013: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -4861,7 +4861,7 @@ :E1_0014: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -4871,7 +4871,7 @@ :E1_0015: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -4881,7 +4881,7 @@ :E1_0016: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -4891,7 +4891,7 @@ :E1_0017: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -4901,7 +4901,7 @@ :E1_0018: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -4911,7 +4911,7 @@ :E1_0019: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -4921,7 +4921,7 @@ :E1_0020: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -4931,7 +4931,7 @@ :E1_0021: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -4941,7 +4941,7 @@ :E1_0022: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -4951,7 +4951,7 @@ :E1_0023: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -4962,7 +4962,7 @@ APW+lo K= 0.25000 0.25000 0.25000 1 -:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: +:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7377031 -3.7372284 -3.7372200 -3.7372119 -3.7372090 :EIG00006: -3.7372051 -3.7372012 -3.7371644 -3.7371536 -3.7371444 @@ -4974,7 +4974,7 @@ :EIG00036: -1.6742814 -1.6741145 -1.6741106 -1.6740835 -1.6740219 :EIG00041: -1.6739995 -1.6739992 -1.6739960 -1.6739798 -1.6739524 :EIG00046: -1.6739293 -1.6738925 -1.6738631 -1.6738429 -1.6738351 - + :EIG00051: -1.6737983 -1.6737913 -1.6737887 -1.6737605 -1.6737563 :EIG00056: -1.6737543 -1.6737406 -1.6737356 -1.6736972 -1.6736882 :EIG00061: -1.6734576 -1.6734531 -1.6734164 -1.6733828 -1.6733806 @@ -4985,7 +4985,7 @@ :EIG00086: -1.6730627 -1.6730537 -1.6730505 -1.6730267 -1.6730070 :EIG00091: -1.6729944 -1.6729855 -1.6729793 -1.6729646 -1.6729486 :EIG00096: -1.6729381 -1.6729224 -1.6729132 -1.6729035 -1.6729005 - + :EIG00101: -1.6728851 -1.6728616 -1.6728593 -1.6728508 -1.6728425 :EIG00106: -1.6728375 -1.6728338 -1.6728233 -1.6728157 -1.6728106 :EIG00111: -1.6728014 -1.6727752 -1.6727634 -1.6727631 -1.6727609 @@ -4996,7 +4996,7 @@ :EIG00136: -1.0475641 -1.0472395 -1.0472209 -1.0471966 -1.0445136 :EIG00141: -1.0444671 -1.0444537 -1.0444536 -1.0444395 -1.0444042 :EIG00146: -1.0436231 -1.0436162 -1.0435997 -1.0416593 -1.0416390 - + :EIG00151: -1.0416093 -1.0412400 -1.0412335 -1.0412238 -1.0404903 :EIG00156: -1.0404492 -1.0404445 -1.0404435 -1.0404397 -1.0403795 :EIG00161: -0.2677542 -0.2677500 -0.2677399 -0.2600565 -0.2512558 @@ -5007,7 +5007,7 @@ :EIG00186: -0.2334448 -0.2334427 -0.2334401 -0.2108003 -0.2107940 :EIG00191: -0.2107630 -0.2107621 -0.2107298 -0.2107274 -0.2067323 :EIG00196: -0.2067056 -0.2066795 -0.2053028 -0.2052864 -0.2052700 - + :EIG00201: -0.1914612 -0.1914388 -0.1914198 -0.1884369 -0.1884028 :EIG00206: -0.1883806 -0.1883796 -0.1883561 -0.1883212 -0.1813360 :EIG00211: -0.1813205 -0.1813035 -0.1813033 -0.1812857 -0.1812727 @@ -5018,7 +5018,7 @@ :EIG00236: -0.1654445 -0.1654110 -0.1654108 -0.1653724 -0.1653655 :EIG00241: -0.1623685 -0.1623684 -0.1623667 -0.1561337 -0.1561328 :EIG00246: -0.1545348 -0.1545188 -0.1545038 -0.1538397 -0.1537976 - + :EIG00251: -0.1537554 -0.1516768 -0.1516613 -0.1516456 -0.1432247 :EIG00256: -0.1432244 0.2633348 0.3358190 0.3358947 0.3359696 :EIG00261: 0.3814098 0.3818707 0.3819374 0.3820164 0.4178974 @@ -5029,7 +5029,7 @@ :EIG00286: 0.4835507 0.4836521 0.4836651 0.4836757 0.4836890 :EIG00291: 0.4837921 0.5115272 0.5115523 0.5115819 0.5288444 :EIG00296: 0.5288530 0.5289549 0.5289595 0.5290588 0.5290681 - + :EIG00301: 0.5469912 0.5470457 0.5470992 0.5566520 0.5566954 :EIG00306: 0.5567704 0.5567780 0.5568499 0.5568949 0.5727103 :EIG00311: 0.5727558 0.5728135 0.5753466 0.5753790 0.5754013 @@ -5040,7 +5040,7 @@ :EIG00336: 0.6123297 0.6123434 0.6330702 0.6330942 0.6331137 :EIG00341: 0.6333779 0.6507974 0.6508412 0.6508450 0.6512271 :EIG00346: 0.6512307 0.6512586 0.6694193 0.6694224 0.6793230 - + :EIG00351: 0.6793394 0.6793615 0.6829015 0.6829050 0.6829218 :EIG00356: 0.6864343 0.6864383 0.7026624 0.7026804 0.7026940 :EIG00361: 0.7174340 0.7174362 0.7174369 0.7268871 0.7269610 @@ -5051,7 +5051,7 @@ :EIG00386: 0.7942111 0.7942484 0.8080997 0.8081026 0.8325322 :EIG00391: 0.8325974 0.8326642 0.8460868 0.8460945 0.8461091 :EIG00396: 0.8606547 0.8607698 0.8608084 0.8608135 0.8608553 - + :EIG00401: 0.8609726 0.8626351 0.8626627 0.8626839 0.8924255 :EIG00406: 0.8924877 0.8925360 0.8929174 0.8929232 0.8929623 :EIG00411: 0.9048969 0.9049073 0.9049688 0.9049689 0.9050366 @@ -5062,7 +5062,7 @@ :EIG00436: 1.0199509 1.0199679 1.0199904 1.0319372 1.0319928 :EIG00441: 1.0320522 1.0320694 1.0321351 1.0322137 1.0352514 :EIG00446: 1.0352927 1.0353374 1.0364343 1.0364586 1.0364885 - + :EIG00451: 1.0373396 1.0373562 1.0373895 1.0556027 1.0556050 :EIG00456: 1.0556086 1.0612140 1.0612335 1.0612952 1.0612993 :EIG00461: 1.0613623 1.0613786 1.0701234 1.0701240 1.0701400 @@ -5073,7 +5073,7 @@ :EIG00486: 1.1319034 1.1319054 1.1494355 1.1494689 1.1495005 :EIG00491: 1.1495067 1.1495398 1.1495804 1.1648021 1.1648042 :EIG00496: 1.1768424 1.1769186 1.1769811 1.1815397 1.1816190 - + :EIG00501: 1.1816887 1.1816896 1.1817606 1.1818463 1.1999980 :EIG00506: 1.2000482 1.2000984 1.2051177 1.2051592 1.2052026 :EIG00511: 1.2150298 1.2161289 1.2161379 1.2161419 1.2182257 @@ -5084,7 +5084,7 @@ :EIG00536: 1.2670728 1.2671023 1.2671655 1.2671657 1.2672318 :EIG00541: 1.2672631 1.2694481 1.2694515 1.2737242 1.2737578 :EIG00546: 1.2737911 1.2764903 1.2765196 1.2765247 1.2867129 - + :EIG00551: 1.2867845 1.2868599 1.3000047 1.3000628 1.3001270 :EIG00556: 1.3375667 1.3376689 1.3376846 1.3376857 1.3377054 :EIG00561: 1.3378200 1.3435216 1.3435282 1.3435742 1.3435801 @@ -5095,7 +5095,7 @@ :EIG00586: 1.4096497 1.4097073 1.4097637 1.4156873 1.4157483 :EIG00591: 1.4158112 1.4225215 1.4225422 1.4225948 1.4388859 :EIG00596: 1.4388944 1.4388961 1.4544689 1.4545216 1.4545421 - + :EIG00601: 1.4580361 1.4580398 1.4580445 1.4636156 1.4636356 :EIG00606: 1.4637250 1.4637305 1.4637890 1.4638341 1.4655611 :EIG00611: 1.4656564 1.4657442 1.4727399 1.4727429 1.4757227 @@ -5106,7 +5106,7 @@ :EIG00636: 1.5597481 1.5597507 1.5598084 1.5598791 1.5662469 :EIG00641: 1.5662547 1.5662913 1.5985892 1.6061976 1.6062380 :EIG00646: 1.6062893 1.6197764 1.6198376 1.6198773 1.6198797 - + :EIG00651: 1.6199274 1.6199824 1.6319343 1.6319741 1.6319849 :EIG00656: 1.6343482 1.6344174 1.6344769 1.6442352 1.6443377 :EIG00661: 1.6443755 1.6443868 1.6444218 1.6445293 1.6484353 @@ -5117,7 +5117,7 @@ :EIG00686: 1.7093829 1.7094440 1.7094762 1.7108774 1.7109502 :EIG00691: 1.7110148 1.7142150 1.7142288 1.7142624 1.7206531 :EIG00696: 1.7206713 1.7206860 1.7398462 1.7399247 1.7400062 - + :EIG00701: 1.7659493 1.7660131 1.7660795 1.7742889 1.7742910 :EIG00706: 1.7743062 1.8064406 1.8064570 1.8065054 1.8065134 :EIG00711: 1.8065525 1.8065713 1.8101319 1.8101405 1.8101453 @@ -5128,7 +5128,7 @@ :EIG00736: 1.8422783 1.8422887 1.8422956 1.8555403 1.8556018 :EIG00741: 1.8556269 1.8556383 1.8556636 1.8557200 1.8671063 :EIG00746: 1.8671518 1.8671765 1.8895440 1.8895613 1.8895862 - + :EIG00751: 1.8952223 1.8952474 1.8952865 1.8952865 1.8953313 :EIG00756: 1.8953514 1.9121498 1.9121521 1.9121541 1.9219852 :EIG00761: 1.9219905 1.9219941 1.9230681 1.9230706 1.9230736 @@ -5139,7 +5139,7 @@ :EIG00786: 1.9651335 1.9651509 1.9652306 1.9652388 1.9653038 :EIG00791: 1.9653385 1.9718036 1.9903340 1.9903765 1.9904173 :EIG00796: 1.9959181 1.9959767 1.9960169 1.9974768 1.9975532 - + :EIG00801: 1.9975789 2.0318410 2.0319400 2.0320365 2.0511390 :EIG00806: 2.0660134 2.0660479 2.0660936 2.0732898 2.0733096 :EIG00811: 2.0733657 2.0733732 2.0734187 2.0734681 2.0735480 @@ -5150,7 +5150,7 @@ :EIG00836: 2.1124646 2.1125027 2.1125390 2.1144390 2.1203251 :EIG00841: 2.1203855 2.1204296 2.1204363 2.1204763 2.1205053 :EIG00846: 2.1219165 2.1219835 2.1220890 2.1343824 2.1343867 - + :EIG00851: 2.1599384 2.1600007 2.1600168 2.1600249 2.1600418 :EIG00856: 2.1601042 2.1623559 2.1623845 2.1624387 2.1725917 :EIG00861: 2.1726927 2.1727119 2.1727955 2.1728752 2.1817300 @@ -5161,7 +5161,7 @@ :EIG00886: 2.2408144 2.2408668 2.2408966 2.2408993 2.2409267 :EIG00891: 2.2409806 2.2482283 2.2482612 2.2483011 2.2601783 :EIG00896: 2.2602347 2.2602896 2.2679451 2.2679464 2.2679559 - + :EIG00901: 2.2729777 2.2730202 2.2732128 2.2732705 2.2733525 :EIG00906: 2.2825494 2.2826100 2.2826686 2.2910191 2.2965867 :EIG00911: 2.2966072 2.2966488 2.2966502 2.2966894 2.2967173 @@ -5172,7 +5172,7 @@ :EIG00936: 2.3757196 2.3775786 2.3787230 2.3787737 2.3788233 :EIG00941: 2.3847536 2.3847953 2.3848331 2.3871047 2.3871154 :EIG00946: 2.3871254 2.3972416 2.3972450 2.3972528 2.4000514 - + :EIG00951: 2.4001955 2.4002969 2.4052382 2.4052661 2.4052980 :EIG00956: 2.4053015 2.4053395 2.4053689 2.4150140 2.4150141 :EIG00961: 2.4150269 2.4219219 2.4219280 2.4237787 2.4237931 @@ -5183,7 +5183,7 @@ :EIG00986: 2.4695457 2.4695918 2.4829386 2.4829498 2.4829654 :EIG00991: 2.4854833 2.4855131 2.4855300 2.4855382 2.4855568 :EIG00996: 2.4855839 2.4888337 2.4888538 2.4888735 2.4888757 - + :EIG01001: 2.4889005 2.4889099 2.4907450 2.4958714 2.4958938 :EIG01006: 2.4959245 2.4993821 2.4994186 2.4994373 ******************************************************** @@ -5219,18 +5219,18 @@ -:POS001: ATOM -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na1 +:POS001: ATOM -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na1 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164083 -:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0664 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -5240,18 +5240,18 @@ -:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na2 +:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na2 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164073 -:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0664 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -5261,51 +5261,51 @@ -:POS003: ATOM -3 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na3 +:POS003: ATOM -3 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na3 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.163249 -:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0681 6.0464 0.0379 0.0086 2.0152 4.0312 0.0000 0.0151 0.0025 0.0153 0.0049 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7323 5.9709 -1.6729 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0663 -0.2368 0.0756 -0.2039 0.0348 -0.1849 0.0076 -0.1812 :VZZ003: EFG INSIDE SPHERE 3 = 0.016133 UP TO R = 2.50000 -:POS004: ATOM -4 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na4 +:POS004: ATOM -4 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na4 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164962 -:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 2.0686 6.0471 0.0383 0.0087 2.0159 4.0312 0.0000 0.0155 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7311 5.9709 -1.6717 0.0031 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0667 -0.2368 0.0762 -0.2036 0.0352 -0.1846 0.0077 -0.1809 :VZZ004: EFG INSIDE SPHERE 4 = -0.016108 UP TO R = 2.50000 -:POS005: ATOM -5 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na5 +:POS005: ATOM -5 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na5 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164083 -:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1812 VXX VYY VZZ UP TO R @@ -5315,17 +5315,17 @@ -:POS006: ATOM -6 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na6 +:POS006: ATOM -6 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na6 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164096 -:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0433 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1846 0.0077 -0.1810 VXX VYY VZZ UP TO R @@ -5335,52 +5335,52 @@ -:POS007: ATOM -7 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na7 +:POS007: ATOM -7 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na7 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164089 -:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 :VZZ007: EFG INSIDE SPHERE 7 = -0.000010 UP TO R = 2.50000 -:POS008: ATOM -8 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na8 +:POS008: ATOM -8 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na8 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164092 -:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL008: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 :VZZ008: EFG INSIDE SPHERE 8 = 0.000417 UP TO R = 2.50000 -:POS009: ATOM -9 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na9 +:POS009: ATOM -9 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na9 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164089 -:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -5390,18 +5390,18 @@ -:POS010: ATOM -10 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 +:POS010: ATOM -10 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164087 -:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -5411,18 +5411,18 @@ -:POS011: ATOM -11 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 +:POS011: ATOM -11 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164088 -:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -5432,18 +5432,18 @@ -:POS012: ATOM -12 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na12 +:POS012: ATOM -12 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na12 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164089 -:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -5453,51 +5453,51 @@ -:POS013: ATOM -13 POSITION = 0.25093 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl13 +:POS013: ATOM -13 POSITION = 0.25093 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl13 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 6.400326 -:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL013: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ013: EFG INSIDE SPHERE 13 = -0.000035 UP TO R = 2.50000 -:POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl14 +:POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl14 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 6.400316 -:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL014: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ014: EFG INSIDE SPHERE 14 = 0.000513 UP TO R = 2.50000 -:POS015: ATOM -15 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl15 +:POS015: ATOM -15 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl15 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 6.400320 -:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R @@ -5507,17 +5507,17 @@ -:POS016: ATOM -16 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl16 +:POS016: ATOM -16 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl16 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 6.400320 -:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R @@ -5527,52 +5527,52 @@ -:POS017: ATOM -17 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl17 +:POS017: ATOM -17 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl17 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 6.400323 -:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL017: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ017: EFG INSIDE SPHERE 17 = -0.000031 UP TO R = 2.50000 -:POS018: ATOM -18 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl18 +:POS018: ATOM -18 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl18 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 6.400323 -:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL018: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ018: EFG INSIDE SPHERE 18 = -0.000025 UP TO R = 2.50000 -:POS019: ATOM -19 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl19 +:POS019: ATOM -19 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl19 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 6.400319 -:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -5582,18 +5582,18 @@ -:POS020: ATOM -20 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl20 +:POS020: ATOM -20 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl20 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 6.400319 -:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -5603,18 +5603,18 @@ -:POS021: ATOM -21 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 +:POS021: ATOM -21 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 6.400307 -:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 1.8311 4.5642 0.0042 0.0007 1.5213 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -5624,18 +5624,18 @@ -:POS022: ATOM -22 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 +:POS022: ATOM -22 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 6.400356 -:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 1.8311 4.5642 0.0042 0.0007 1.5215 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -5645,18 +5645,18 @@ -:POS023: ATOM -23 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 +:POS023: ATOM -23 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 6.400333 -:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -5666,18 +5666,18 @@ -:POS024: ATOM -24 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 +:POS024: ATOM -24 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 6.400333 -:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -5896,7 +5896,7 @@ :RTO023: 23 25.473544 0.000000 3536.577555 3562.051100 :RTO024: 24 25.473553 0.000000 3536.577567 3562.051120 Note: symmetry trapping - + CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9387096 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 @@ -5925,7 +5925,7 @@ :NTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003313 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 - + CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9388341 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 @@ -5954,7 +5954,7 @@ :OTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003313 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 - + CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 @@ -5983,7 +5983,7 @@ :DIS : CHARGE DISTANCE ( 0.0000000 for atom 2 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.749D-08 0.987D-08 0.122D-07 - + ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * @@ -5993,9 +5993,9 @@ * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** - -:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 4.691E-07 % -:CHARG: CLM CHARGE /ATOM 13.53766 DISTAN 5.125E-08 % + +:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 4.691E-07 % +:CHARG: CLM CHARGE /ATOM 13.53766 DISTAN 5.125E-08 % :INFO : Dynamic rescale 9.766E+00 1.000E-01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Singular value 3.094E+00 Weight 9.955E-01 Projections -2.891E-08 4.089E-08 @@ -6005,7 +6005,7 @@ :DIRP : |BROYD|= 3.305E-08 |PRATT|= 1.197E-08 ANGLE= 29.7 DEGREES :DIRB : |BROYD|= 4.479E-08 |PRATT|= 1.714E-08 ANGLE= 36.1 DEGREES :MIX : MSR1 REGULARIZATION: 2.07E-01 GREED: 0.074 - + CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9388342 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 @@ -6122,9 +6122,9 @@ --------- :NATO : 24 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL - SUBSTANCE: Title + SUBSTANCE: Title - LATTICE = P + LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 @@ -6738,7 +6738,7 @@ :VZERY:v0,v0c,v0x -1.71492 -0.94486 -0.77006 v5,v5c,v5x -1.71492 -0.94486 -0.77006 :VZERX:v0,v0c,v0x -1.12293 -0.47255 -0.65038 v5,v5c,v5x -1.12268 -0.47230 -0.65037 - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 @@ -6750,7 +6750,7 @@ :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 @@ -6762,7 +6762,7 @@ :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 @@ -6774,7 +6774,7 @@ :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 @@ -6786,7 +6786,7 @@ :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 @@ -6798,7 +6798,7 @@ :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 @@ -6810,7 +6810,7 @@ :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 @@ -6822,7 +6822,7 @@ :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 @@ -6834,7 +6834,7 @@ :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 @@ -6846,7 +6846,7 @@ :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 @@ -6858,7 +6858,7 @@ :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 @@ -6870,7 +6870,7 @@ :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 @@ -6882,7 +6882,7 @@ :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -6892,7 +6892,7 @@ :E1_0013: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -6902,7 +6902,7 @@ :E1_0014: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -6912,7 +6912,7 @@ :E1_0015: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -6922,7 +6922,7 @@ :E1_0016: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -6932,7 +6932,7 @@ :E1_0017: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -6942,7 +6942,7 @@ :E1_0018: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -6952,7 +6952,7 @@ :E1_0019: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -6962,7 +6962,7 @@ :E1_0020: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -6972,7 +6972,7 @@ :E1_0021: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -6982,7 +6982,7 @@ :E1_0022: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -6992,7 +6992,7 @@ :E1_0023: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -7003,7 +7003,7 @@ APW+lo K= 0.25000 0.25000 0.25000 1 -:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: +:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7377031 -3.7372284 -3.7372200 -3.7372119 -3.7372090 :EIG00006: -3.7372051 -3.7372012 -3.7371644 -3.7371536 -3.7371444 @@ -7015,7 +7015,7 @@ :EIG00036: -1.6742814 -1.6741145 -1.6741106 -1.6740835 -1.6740219 :EIG00041: -1.6739995 -1.6739992 -1.6739960 -1.6739798 -1.6739524 :EIG00046: -1.6739293 -1.6738925 -1.6738631 -1.6738429 -1.6738351 - + :EIG00051: -1.6737983 -1.6737913 -1.6737887 -1.6737605 -1.6737563 :EIG00056: -1.6737543 -1.6737406 -1.6737356 -1.6736972 -1.6736882 :EIG00061: -1.6734576 -1.6734531 -1.6734164 -1.6733828 -1.6733806 @@ -7026,7 +7026,7 @@ :EIG00086: -1.6730627 -1.6730537 -1.6730505 -1.6730267 -1.6730070 :EIG00091: -1.6729944 -1.6729855 -1.6729793 -1.6729646 -1.6729486 :EIG00096: -1.6729381 -1.6729224 -1.6729132 -1.6729035 -1.6729005 - + :EIG00101: -1.6728851 -1.6728616 -1.6728593 -1.6728508 -1.6728425 :EIG00106: -1.6728374 -1.6728338 -1.6728233 -1.6728157 -1.6728106 :EIG00111: -1.6728014 -1.6727752 -1.6727634 -1.6727631 -1.6727609 @@ -7037,7 +7037,7 @@ :EIG00136: -1.0475641 -1.0472395 -1.0472209 -1.0471966 -1.0445136 :EIG00141: -1.0444671 -1.0444537 -1.0444536 -1.0444395 -1.0444042 :EIG00146: -1.0436231 -1.0436162 -1.0435997 -1.0416593 -1.0416390 - + :EIG00151: -1.0416093 -1.0412400 -1.0412335 -1.0412238 -1.0404903 :EIG00156: -1.0404492 -1.0404445 -1.0404435 -1.0404397 -1.0403795 :EIG00161: -0.2677542 -0.2677500 -0.2677399 -0.2600565 -0.2512558 @@ -7048,7 +7048,7 @@ :EIG00186: -0.2334448 -0.2334427 -0.2334401 -0.2108003 -0.2107940 :EIG00191: -0.2107630 -0.2107621 -0.2107298 -0.2107274 -0.2067323 :EIG00196: -0.2067056 -0.2066795 -0.2053028 -0.2052864 -0.2052700 - + :EIG00201: -0.1914612 -0.1914388 -0.1914198 -0.1884369 -0.1884028 :EIG00206: -0.1883806 -0.1883796 -0.1883561 -0.1883212 -0.1813360 :EIG00211: -0.1813205 -0.1813035 -0.1813033 -0.1812857 -0.1812727 @@ -7059,7 +7059,7 @@ :EIG00236: -0.1654445 -0.1654110 -0.1654108 -0.1653724 -0.1653655 :EIG00241: -0.1623685 -0.1623684 -0.1623667 -0.1561337 -0.1561328 :EIG00246: -0.1545348 -0.1545188 -0.1545038 -0.1538397 -0.1537976 - + :EIG00251: -0.1537554 -0.1516768 -0.1516613 -0.1516456 -0.1432247 :EIG00256: -0.1432244 0.2633348 0.3358190 0.3358947 0.3359696 :EIG00261: 0.3814098 0.3818707 0.3819374 0.3820164 0.4178974 @@ -7070,7 +7070,7 @@ :EIG00286: 0.4835507 0.4836521 0.4836651 0.4836757 0.4836890 :EIG00291: 0.4837921 0.5115272 0.5115523 0.5115819 0.5288444 :EIG00296: 0.5288530 0.5289549 0.5289595 0.5290588 0.5290681 - + :EIG00301: 0.5469912 0.5470457 0.5470992 0.5566520 0.5566954 :EIG00306: 0.5567704 0.5567780 0.5568499 0.5568949 0.5727103 :EIG00311: 0.5727558 0.5728135 0.5753466 0.5753790 0.5754013 @@ -7081,7 +7081,7 @@ :EIG00336: 0.6123297 0.6123434 0.6330702 0.6330942 0.6331137 :EIG00341: 0.6333779 0.6507974 0.6508412 0.6508450 0.6512271 :EIG00346: 0.6512307 0.6512586 0.6694193 0.6694224 0.6793230 - + :EIG00351: 0.6793394 0.6793615 0.6829015 0.6829050 0.6829218 :EIG00356: 0.6864343 0.6864383 0.7026624 0.7026804 0.7026940 :EIG00361: 0.7174340 0.7174362 0.7174369 0.7268871 0.7269610 @@ -7092,7 +7092,7 @@ :EIG00386: 0.7942111 0.7942484 0.8080997 0.8081026 0.8325322 :EIG00391: 0.8325974 0.8326642 0.8460868 0.8460945 0.8461091 :EIG00396: 0.8606547 0.8607698 0.8608084 0.8608135 0.8608553 - + :EIG00401: 0.8609726 0.8626351 0.8626627 0.8626839 0.8924255 :EIG00406: 0.8924877 0.8925360 0.8929174 0.8929232 0.8929623 :EIG00411: 0.9048969 0.9049073 0.9049688 0.9049689 0.9050366 @@ -7103,7 +7103,7 @@ :EIG00436: 1.0199509 1.0199679 1.0199904 1.0319372 1.0319928 :EIG00441: 1.0320522 1.0320694 1.0321351 1.0322137 1.0352514 :EIG00446: 1.0352927 1.0353374 1.0364343 1.0364586 1.0364885 - + :EIG00451: 1.0373396 1.0373562 1.0373895 1.0556027 1.0556050 :EIG00456: 1.0556086 1.0612140 1.0612335 1.0612952 1.0612993 :EIG00461: 1.0613623 1.0613786 1.0701234 1.0701240 1.0701400 @@ -7114,7 +7114,7 @@ :EIG00486: 1.1319034 1.1319054 1.1494355 1.1494689 1.1495005 :EIG00491: 1.1495067 1.1495398 1.1495804 1.1648021 1.1648042 :EIG00496: 1.1768424 1.1769186 1.1769811 1.1815397 1.1816190 - + :EIG00501: 1.1816887 1.1816896 1.1817606 1.1818463 1.1999980 :EIG00506: 1.2000482 1.2000984 1.2051177 1.2051592 1.2052026 :EIG00511: 1.2150298 1.2161289 1.2161379 1.2161419 1.2182257 @@ -7125,7 +7125,7 @@ :EIG00536: 1.2670728 1.2671023 1.2671655 1.2671657 1.2672318 :EIG00541: 1.2672631 1.2694481 1.2694515 1.2737242 1.2737578 :EIG00546: 1.2737911 1.2764903 1.2765196 1.2765247 1.2867129 - + :EIG00551: 1.2867845 1.2868599 1.3000047 1.3000628 1.3001270 :EIG00556: 1.3375667 1.3376689 1.3376846 1.3376857 1.3377054 :EIG00561: 1.3378200 1.3435216 1.3435282 1.3435742 1.3435801 @@ -7136,7 +7136,7 @@ :EIG00586: 1.4096497 1.4097073 1.4097637 1.4156873 1.4157483 :EIG00591: 1.4158112 1.4225215 1.4225422 1.4225948 1.4388859 :EIG00596: 1.4388944 1.4388961 1.4544689 1.4545216 1.4545421 - + :EIG00601: 1.4580361 1.4580398 1.4580445 1.4636156 1.4636356 :EIG00606: 1.4637250 1.4637305 1.4637890 1.4638341 1.4655611 :EIG00611: 1.4656564 1.4657442 1.4727399 1.4727429 1.4757227 @@ -7147,7 +7147,7 @@ :EIG00636: 1.5597481 1.5597507 1.5598084 1.5598791 1.5662469 :EIG00641: 1.5662547 1.5662913 1.5985892 1.6061976 1.6062380 :EIG00646: 1.6062893 1.6197764 1.6198376 1.6198773 1.6198797 - + :EIG00651: 1.6199274 1.6199824 1.6319343 1.6319741 1.6319849 :EIG00656: 1.6343482 1.6344174 1.6344769 1.6442352 1.6443377 :EIG00661: 1.6443755 1.6443868 1.6444218 1.6445293 1.6484353 @@ -7158,7 +7158,7 @@ :EIG00686: 1.7093829 1.7094440 1.7094762 1.7108774 1.7109502 :EIG00691: 1.7110148 1.7142150 1.7142288 1.7142624 1.7206531 :EIG00696: 1.7206713 1.7206860 1.7398462 1.7399247 1.7400062 - + :EIG00701: 1.7659493 1.7660131 1.7660795 1.7742889 1.7742910 :EIG00706: 1.7743062 1.8064406 1.8064570 1.8065054 1.8065134 :EIG00711: 1.8065525 1.8065713 1.8101319 1.8101405 1.8101453 @@ -7169,7 +7169,7 @@ :EIG00736: 1.8422783 1.8422887 1.8422956 1.8555403 1.8556018 :EIG00741: 1.8556269 1.8556383 1.8556636 1.8557200 1.8671063 :EIG00746: 1.8671518 1.8671765 1.8895440 1.8895613 1.8895862 - + :EIG00751: 1.8952223 1.8952474 1.8952865 1.8952865 1.8953313 :EIG00756: 1.8953514 1.9121498 1.9121521 1.9121541 1.9219852 :EIG00761: 1.9219905 1.9219941 1.9230681 1.9230706 1.9230736 @@ -7180,7 +7180,7 @@ :EIG00786: 1.9651335 1.9651509 1.9652306 1.9652388 1.9653038 :EIG00791: 1.9653385 1.9718036 1.9903340 1.9903765 1.9904173 :EIG00796: 1.9959181 1.9959767 1.9960169 1.9974768 1.9975532 - + :EIG00801: 1.9975789 2.0318410 2.0319400 2.0320365 2.0511390 :EIG00806: 2.0660134 2.0660479 2.0660936 2.0732898 2.0733096 :EIG00811: 2.0733657 2.0733732 2.0734187 2.0734681 2.0735480 @@ -7191,7 +7191,7 @@ :EIG00836: 2.1124646 2.1125027 2.1125390 2.1144390 2.1203251 :EIG00841: 2.1203855 2.1204296 2.1204363 2.1204763 2.1205053 :EIG00846: 2.1219165 2.1219835 2.1220890 2.1343824 2.1343867 - + :EIG00851: 2.1599384 2.1600007 2.1600168 2.1600249 2.1600418 :EIG00856: 2.1601042 2.1623559 2.1623845 2.1624387 2.1725917 :EIG00861: 2.1726927 2.1727119 2.1727955 2.1728752 2.1817300 @@ -7202,7 +7202,7 @@ :EIG00886: 2.2408144 2.2408668 2.2408966 2.2408993 2.2409267 :EIG00891: 2.2409806 2.2482283 2.2482612 2.2483011 2.2601783 :EIG00896: 2.2602347 2.2602896 2.2679451 2.2679464 2.2679559 - + :EIG00901: 2.2729777 2.2730202 2.2732128 2.2732705 2.2733525 :EIG00906: 2.2825494 2.2826100 2.2826686 2.2910191 2.2965867 :EIG00911: 2.2966072 2.2966488 2.2966502 2.2966894 2.2967173 @@ -7213,7 +7213,7 @@ :EIG00936: 2.3757196 2.3775786 2.3787230 2.3787737 2.3788233 :EIG00941: 2.3847536 2.3847953 2.3848331 2.3871047 2.3871154 :EIG00946: 2.3871254 2.3972416 2.3972450 2.3972528 2.4000514 - + :EIG00951: 2.4001955 2.4002969 2.4052382 2.4052661 2.4052980 :EIG00956: 2.4053015 2.4053395 2.4053689 2.4150140 2.4150141 :EIG00961: 2.4150269 2.4219219 2.4219280 2.4237787 2.4237931 @@ -7224,7 +7224,7 @@ :EIG00986: 2.4695457 2.4695918 2.4829386 2.4829498 2.4829654 :EIG00991: 2.4854833 2.4855131 2.4855300 2.4855382 2.4855568 :EIG00996: 2.4855839 2.4888337 2.4888538 2.4888735 2.4888756 - + :EIG01001: 2.4889005 2.4889099 2.4907450 2.4958714 2.4958938 :EIG01006: 2.4959245 2.4993821 2.4994186 2.4994373 ******************************************************** @@ -7260,18 +7260,18 @@ -:POS001: ATOM -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na1 +:POS001: ATOM -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na1 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164083 -:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0664 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -7281,18 +7281,18 @@ -:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na2 +:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na2 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164073 -:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0664 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -7302,51 +7302,51 @@ -:POS003: ATOM -3 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na3 +:POS003: ATOM -3 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na3 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.163249 -:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0681 6.0464 0.0379 0.0086 2.0152 4.0312 0.0000 0.0151 0.0025 0.0153 0.0049 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7323 5.9709 -1.6729 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0663 -0.2368 0.0756 -0.2039 0.0348 -0.1849 0.0076 -0.1812 :VZZ003: EFG INSIDE SPHERE 3 = 0.016133 UP TO R = 2.50000 -:POS004: ATOM -4 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na4 +:POS004: ATOM -4 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na4 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164962 -:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 2.0686 6.0471 0.0383 0.0087 2.0159 4.0312 0.0000 0.0155 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7311 5.9709 -1.6717 0.0031 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0667 -0.2368 0.0762 -0.2036 0.0352 -0.1846 0.0077 -0.1809 :VZZ004: EFG INSIDE SPHERE 4 = -0.016108 UP TO R = 2.50000 -:POS005: ATOM -5 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na5 +:POS005: ATOM -5 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na5 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164083 -:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1812 VXX VYY VZZ UP TO R @@ -7356,17 +7356,17 @@ -:POS006: ATOM -6 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na6 +:POS006: ATOM -6 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na6 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164096 -:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0433 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1846 0.0077 -0.1810 VXX VYY VZZ UP TO R @@ -7376,52 +7376,52 @@ -:POS007: ATOM -7 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na7 +:POS007: ATOM -7 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na7 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164089 -:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 :VZZ007: EFG INSIDE SPHERE 7 = -0.000010 UP TO R = 2.50000 -:POS008: ATOM -8 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na8 +:POS008: ATOM -8 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na8 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164092 -:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL008: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 :VZZ008: EFG INSIDE SPHERE 8 = 0.000417 UP TO R = 2.50000 -:POS009: ATOM -9 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na9 +:POS009: ATOM -9 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na9 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164089 -:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -7431,18 +7431,18 @@ -:POS010: ATOM -10 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 +:POS010: ATOM -10 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164087 -:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -7452,18 +7452,18 @@ -:POS011: ATOM -11 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 +:POS011: ATOM -11 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164088 -:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -7473,18 +7473,18 @@ -:POS012: ATOM -12 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na12 +:POS012: ATOM -12 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na12 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164089 -:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -7494,51 +7494,51 @@ -:POS013: ATOM -13 POSITION = 0.25093 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl13 +:POS013: ATOM -13 POSITION = 0.25093 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl13 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 6.400326 -:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL013: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ013: EFG INSIDE SPHERE 13 = -0.000035 UP TO R = 2.50000 -:POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl14 +:POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl14 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 6.400316 -:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL014: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ014: EFG INSIDE SPHERE 14 = 0.000513 UP TO R = 2.50000 -:POS015: ATOM -15 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl15 +:POS015: ATOM -15 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl15 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 6.400320 -:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R @@ -7548,17 +7548,17 @@ -:POS016: ATOM -16 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl16 +:POS016: ATOM -16 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl16 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 6.400320 -:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R @@ -7568,52 +7568,52 @@ -:POS017: ATOM -17 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl17 +:POS017: ATOM -17 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl17 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 6.400323 -:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL017: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ017: EFG INSIDE SPHERE 17 = -0.000031 UP TO R = 2.50000 -:POS018: ATOM -18 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl18 +:POS018: ATOM -18 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl18 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 6.400323 -:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL018: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ018: EFG INSIDE SPHERE 18 = -0.000025 UP TO R = 2.50000 -:POS019: ATOM -19 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl19 +:POS019: ATOM -19 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl19 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 6.400319 -:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -7623,18 +7623,18 @@ -:POS020: ATOM -20 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl20 +:POS020: ATOM -20 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl20 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 6.400319 -:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -7644,18 +7644,18 @@ -:POS021: ATOM -21 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 +:POS021: ATOM -21 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 6.400307 -:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 1.8311 4.5642 0.0042 0.0007 1.5213 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -7665,18 +7665,18 @@ -:POS022: ATOM -22 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 +:POS022: ATOM -22 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 6.400356 -:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 1.8311 4.5642 0.0042 0.0007 1.5215 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -7686,18 +7686,18 @@ -:POS023: ATOM -23 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 +:POS023: ATOM -23 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 6.400333 -:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -7707,18 +7707,18 @@ -:POS024: ATOM -24 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 +:POS024: ATOM -24 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 6.400333 -:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -7937,7 +7937,7 @@ :RTO023: 23 25.473544 0.000000 3536.577555 3562.051100 :RTO024: 24 25.473553 0.000000 3536.577567 3562.051120 Note: symmetry trapping - + CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9387096 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 @@ -7966,7 +7966,7 @@ :NTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003313 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 - + CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9388342 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 @@ -7995,7 +7995,7 @@ :OTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003313 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 - + CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 @@ -8024,7 +8024,7 @@ :DIS : CHARGE DISTANCE ( 0.0000000 for atom 3 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.591D-08 0.849D-08 0.107D-07 - + ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * @@ -8034,9 +8034,9 @@ * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** - -:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 4.059E-07 % -:CHARG: CLM CHARGE /ATOM 13.53766 DISTAN 4.779E-08 % + +:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 4.059E-07 % +:CHARG: CLM CHARGE /ATOM 13.53766 DISTAN 4.779E-08 % :INFO : Dynamic rescale 1.001E+01 1.000E-01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Singular value 4.776E+00 Weight 1.000E+00 Projections 1.952E-07 3.915E-08 @@ -8047,7 +8047,7 @@ :DIRP : |BROYD|= 1.350E-07 |PRATT|= 1.180E-08 ANGLE= 18.1 DEGREES :DIRB : |BROYD|= 1.856E-07 |PRATT|= 1.735E-08 ANGLE= 20.3 DEGREES :MIX : MSR1 REGULARIZATION: 3.50E-04 GREED: 0.082 - + CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9388343 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 @@ -8164,9 +8164,9 @@ --------- :NATO : 24 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL - SUBSTANCE: Title + SUBSTANCE: Title - LATTICE = P + LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 @@ -8780,7 +8780,7 @@ :VZERY:v0,v0c,v0x -1.71492 -0.94486 -0.77006 v5,v5c,v5x -1.71492 -0.94486 -0.77006 :VZERX:v0,v0c,v0x -1.12293 -0.47255 -0.65038 v5,v5c,v5x -1.12268 -0.47230 -0.65037 - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 @@ -8792,7 +8792,7 @@ :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 @@ -8804,7 +8804,7 @@ :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 @@ -8816,7 +8816,7 @@ :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 @@ -8828,7 +8828,7 @@ :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 @@ -8840,7 +8840,7 @@ :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 @@ -8852,7 +8852,7 @@ :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 @@ -8864,7 +8864,7 @@ :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 @@ -8876,7 +8876,7 @@ :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 @@ -8888,7 +8888,7 @@ :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 @@ -8900,7 +8900,7 @@ :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 @@ -8912,7 +8912,7 @@ :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 @@ -8924,7 +8924,7 @@ :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -8934,7 +8934,7 @@ :E1_0013: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -8944,7 +8944,7 @@ :E1_0014: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -8954,7 +8954,7 @@ :E1_0015: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -8964,7 +8964,7 @@ :E1_0016: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -8974,7 +8974,7 @@ :E1_0017: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -8984,7 +8984,7 @@ :E1_0018: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -8994,7 +8994,7 @@ :E1_0019: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -9004,7 +9004,7 @@ :E1_0020: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -9014,7 +9014,7 @@ :E1_0021: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -9024,7 +9024,7 @@ :E1_0022: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -9034,7 +9034,7 @@ :E1_0023: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -9045,7 +9045,7 @@ APW+lo K= 0.25000 0.25000 0.25000 1 -:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: +:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7377031 -3.7372284 -3.7372200 -3.7372119 -3.7372090 :EIG00006: -3.7372051 -3.7372012 -3.7371644 -3.7371536 -3.7371444 @@ -9057,7 +9057,7 @@ :EIG00036: -1.6742814 -1.6741145 -1.6741106 -1.6740835 -1.6740219 :EIG00041: -1.6739995 -1.6739992 -1.6739960 -1.6739798 -1.6739524 :EIG00046: -1.6739293 -1.6738925 -1.6738631 -1.6738429 -1.6738351 - + :EIG00051: -1.6737983 -1.6737913 -1.6737887 -1.6737605 -1.6737563 :EIG00056: -1.6737543 -1.6737406 -1.6737356 -1.6736972 -1.6736882 :EIG00061: -1.6734576 -1.6734531 -1.6734164 -1.6733828 -1.6733806 @@ -9068,7 +9068,7 @@ :EIG00086: -1.6730627 -1.6730537 -1.6730505 -1.6730267 -1.6730070 :EIG00091: -1.6729944 -1.6729855 -1.6729793 -1.6729646 -1.6729486 :EIG00096: -1.6729381 -1.6729224 -1.6729132 -1.6729035 -1.6729005 - + :EIG00101: -1.6728851 -1.6728616 -1.6728593 -1.6728508 -1.6728425 :EIG00106: -1.6728374 -1.6728338 -1.6728233 -1.6728157 -1.6728106 :EIG00111: -1.6728014 -1.6727752 -1.6727634 -1.6727631 -1.6727609 @@ -9079,7 +9079,7 @@ :EIG00136: -1.0475641 -1.0472395 -1.0472209 -1.0471966 -1.0445136 :EIG00141: -1.0444671 -1.0444537 -1.0444536 -1.0444395 -1.0444042 :EIG00146: -1.0436231 -1.0436162 -1.0435997 -1.0416593 -1.0416390 - + :EIG00151: -1.0416093 -1.0412400 -1.0412335 -1.0412238 -1.0404903 :EIG00156: -1.0404492 -1.0404445 -1.0404435 -1.0404397 -1.0403795 :EIG00161: -0.2677542 -0.2677500 -0.2677399 -0.2600565 -0.2512558 @@ -9090,7 +9090,7 @@ :EIG00186: -0.2334448 -0.2334427 -0.2334401 -0.2108003 -0.2107940 :EIG00191: -0.2107630 -0.2107621 -0.2107298 -0.2107274 -0.2067323 :EIG00196: -0.2067056 -0.2066795 -0.2053028 -0.2052864 -0.2052700 - + :EIG00201: -0.1914612 -0.1914388 -0.1914198 -0.1884369 -0.1884028 :EIG00206: -0.1883806 -0.1883796 -0.1883561 -0.1883212 -0.1813360 :EIG00211: -0.1813205 -0.1813035 -0.1813033 -0.1812857 -0.1812727 @@ -9101,7 +9101,7 @@ :EIG00236: -0.1654445 -0.1654110 -0.1654108 -0.1653724 -0.1653655 :EIG00241: -0.1623685 -0.1623684 -0.1623667 -0.1561337 -0.1561328 :EIG00246: -0.1545348 -0.1545188 -0.1545038 -0.1538397 -0.1537976 - + :EIG00251: -0.1537554 -0.1516768 -0.1516613 -0.1516456 -0.1432247 :EIG00256: -0.1432244 0.2633348 0.3358190 0.3358947 0.3359696 :EIG00261: 0.3814098 0.3818707 0.3819374 0.3820164 0.4178974 @@ -9112,7 +9112,7 @@ :EIG00286: 0.4835507 0.4836521 0.4836651 0.4836757 0.4836890 :EIG00291: 0.4837921 0.5115272 0.5115523 0.5115819 0.5288444 :EIG00296: 0.5288530 0.5289549 0.5289595 0.5290588 0.5290681 - + :EIG00301: 0.5469912 0.5470457 0.5470992 0.5566520 0.5566954 :EIG00306: 0.5567704 0.5567780 0.5568499 0.5568949 0.5727103 :EIG00311: 0.5727558 0.5728135 0.5753466 0.5753790 0.5754013 @@ -9123,7 +9123,7 @@ :EIG00336: 0.6123297 0.6123434 0.6330702 0.6330942 0.6331137 :EIG00341: 0.6333779 0.6507974 0.6508412 0.6508450 0.6512271 :EIG00346: 0.6512307 0.6512586 0.6694193 0.6694224 0.6793230 - + :EIG00351: 0.6793394 0.6793615 0.6829015 0.6829050 0.6829218 :EIG00356: 0.6864343 0.6864383 0.7026624 0.7026804 0.7026940 :EIG00361: 0.7174340 0.7174362 0.7174369 0.7268871 0.7269610 @@ -9134,7 +9134,7 @@ :EIG00386: 0.7942111 0.7942484 0.8080997 0.8081026 0.8325322 :EIG00391: 0.8325974 0.8326642 0.8460868 0.8460945 0.8461091 :EIG00396: 0.8606547 0.8607698 0.8608084 0.8608135 0.8608553 - + :EIG00401: 0.8609726 0.8626351 0.8626627 0.8626839 0.8924255 :EIG00406: 0.8924877 0.8925360 0.8929174 0.8929232 0.8929623 :EIG00411: 0.9048969 0.9049073 0.9049688 0.9049689 0.9050366 @@ -9145,7 +9145,7 @@ :EIG00436: 1.0199509 1.0199679 1.0199904 1.0319372 1.0319928 :EIG00441: 1.0320522 1.0320694 1.0321351 1.0322137 1.0352514 :EIG00446: 1.0352927 1.0353374 1.0364343 1.0364586 1.0364885 - + :EIG00451: 1.0373396 1.0373562 1.0373895 1.0556027 1.0556050 :EIG00456: 1.0556086 1.0612140 1.0612335 1.0612952 1.0612993 :EIG00461: 1.0613623 1.0613786 1.0701234 1.0701240 1.0701400 @@ -9156,7 +9156,7 @@ :EIG00486: 1.1319034 1.1319054 1.1494355 1.1494689 1.1495005 :EIG00491: 1.1495067 1.1495398 1.1495803 1.1648021 1.1648042 :EIG00496: 1.1768424 1.1769186 1.1769811 1.1815397 1.1816190 - + :EIG00501: 1.1816887 1.1816896 1.1817606 1.1818463 1.1999980 :EIG00506: 1.2000482 1.2000984 1.2051177 1.2051592 1.2052026 :EIG00511: 1.2150298 1.2161289 1.2161379 1.2161419 1.2182257 @@ -9167,7 +9167,7 @@ :EIG00536: 1.2670728 1.2671023 1.2671655 1.2671657 1.2672318 :EIG00541: 1.2672631 1.2694481 1.2694515 1.2737242 1.2737578 :EIG00546: 1.2737911 1.2764903 1.2765196 1.2765247 1.2867129 - + :EIG00551: 1.2867845 1.2868599 1.3000047 1.3000628 1.3001270 :EIG00556: 1.3375667 1.3376689 1.3376846 1.3376857 1.3377054 :EIG00561: 1.3378200 1.3435216 1.3435282 1.3435742 1.3435801 @@ -9178,7 +9178,7 @@ :EIG00586: 1.4096497 1.4097073 1.4097637 1.4156873 1.4157483 :EIG00591: 1.4158112 1.4225215 1.4225422 1.4225948 1.4388859 :EIG00596: 1.4388944 1.4388961 1.4544689 1.4545216 1.4545421 - + :EIG00601: 1.4580361 1.4580398 1.4580445 1.4636156 1.4636356 :EIG00606: 1.4637250 1.4637305 1.4637890 1.4638341 1.4655611 :EIG00611: 1.4656564 1.4657442 1.4727399 1.4727429 1.4757226 @@ -9189,7 +9189,7 @@ :EIG00636: 1.5597481 1.5597507 1.5598084 1.5598791 1.5662469 :EIG00641: 1.5662547 1.5662913 1.5985892 1.6061976 1.6062380 :EIG00646: 1.6062893 1.6197764 1.6198376 1.6198773 1.6198797 - + :EIG00651: 1.6199274 1.6199824 1.6319343 1.6319741 1.6319849 :EIG00656: 1.6343482 1.6344174 1.6344769 1.6442352 1.6443377 :EIG00661: 1.6443755 1.6443868 1.6444218 1.6445293 1.6484353 @@ -9200,7 +9200,7 @@ :EIG00686: 1.7093829 1.7094440 1.7094762 1.7108774 1.7109502 :EIG00691: 1.7110148 1.7142150 1.7142288 1.7142624 1.7206531 :EIG00696: 1.7206713 1.7206860 1.7398462 1.7399247 1.7400062 - + :EIG00701: 1.7659493 1.7660131 1.7660795 1.7742889 1.7742910 :EIG00706: 1.7743062 1.8064406 1.8064570 1.8065054 1.8065134 :EIG00711: 1.8065525 1.8065713 1.8101319 1.8101405 1.8101453 @@ -9211,7 +9211,7 @@ :EIG00736: 1.8422783 1.8422887 1.8422956 1.8555403 1.8556018 :EIG00741: 1.8556269 1.8556383 1.8556636 1.8557200 1.8671063 :EIG00746: 1.8671518 1.8671765 1.8895440 1.8895613 1.8895862 - + :EIG00751: 1.8952223 1.8952474 1.8952865 1.8952865 1.8953313 :EIG00756: 1.8953514 1.9121498 1.9121521 1.9121541 1.9219852 :EIG00761: 1.9219905 1.9219941 1.9230681 1.9230706 1.9230736 @@ -9222,7 +9222,7 @@ :EIG00786: 1.9651335 1.9651509 1.9652306 1.9652388 1.9653038 :EIG00791: 1.9653385 1.9718036 1.9903340 1.9903765 1.9904173 :EIG00796: 1.9959181 1.9959767 1.9960169 1.9974768 1.9975532 - + :EIG00801: 1.9975789 2.0318410 2.0319400 2.0320365 2.0511390 :EIG00806: 2.0660134 2.0660479 2.0660936 2.0732898 2.0733096 :EIG00811: 2.0733657 2.0733732 2.0734187 2.0734681 2.0735480 @@ -9233,7 +9233,7 @@ :EIG00836: 2.1124646 2.1125027 2.1125390 2.1144390 2.1203251 :EIG00841: 2.1203855 2.1204296 2.1204363 2.1204763 2.1205053 :EIG00846: 2.1219165 2.1219835 2.1220890 2.1343824 2.1343867 - + :EIG00851: 2.1599384 2.1600007 2.1600168 2.1600249 2.1600418 :EIG00856: 2.1601042 2.1623559 2.1623845 2.1624387 2.1725917 :EIG00861: 2.1726927 2.1727119 2.1727955 2.1728752 2.1817300 @@ -9244,7 +9244,7 @@ :EIG00886: 2.2408144 2.2408668 2.2408966 2.2408993 2.2409267 :EIG00891: 2.2409806 2.2482283 2.2482612 2.2483011 2.2601783 :EIG00896: 2.2602347 2.2602896 2.2679451 2.2679464 2.2679559 - + :EIG00901: 2.2729777 2.2730202 2.2732128 2.2732705 2.2733525 :EIG00906: 2.2825494 2.2826100 2.2826686 2.2910191 2.2965867 :EIG00911: 2.2966072 2.2966488 2.2966502 2.2966894 2.2967173 @@ -9255,7 +9255,7 @@ :EIG00936: 2.3757196 2.3775786 2.3787230 2.3787737 2.3788233 :EIG00941: 2.3847536 2.3847953 2.3848331 2.3871047 2.3871154 :EIG00946: 2.3871254 2.3972416 2.3972450 2.3972528 2.4000514 - + :EIG00951: 2.4001955 2.4002969 2.4052382 2.4052661 2.4052980 :EIG00956: 2.4053015 2.4053395 2.4053689 2.4150140 2.4150141 :EIG00961: 2.4150269 2.4219219 2.4219280 2.4237787 2.4237931 @@ -9266,7 +9266,7 @@ :EIG00986: 2.4695457 2.4695918 2.4829386 2.4829498 2.4829654 :EIG00991: 2.4854833 2.4855131 2.4855300 2.4855382 2.4855568 :EIG00996: 2.4855839 2.4888337 2.4888538 2.4888735 2.4888756 - + :EIG01001: 2.4889005 2.4889099 2.4907450 2.4958714 2.4958938 :EIG01006: 2.4959245 2.4993821 2.4994186 2.4994373 ******************************************************** @@ -9302,18 +9302,18 @@ -:POS001: ATOM -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na1 +:POS001: ATOM -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na1 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164083 -:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0664 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -9323,18 +9323,18 @@ -:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na2 +:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na2 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164073 -:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0664 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -9344,51 +9344,51 @@ -:POS003: ATOM -3 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na3 +:POS003: ATOM -3 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na3 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.163249 -:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0681 6.0464 0.0379 0.0086 2.0152 4.0312 0.0000 0.0151 0.0025 0.0153 0.0049 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7323 5.9709 -1.6729 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0663 -0.2368 0.0756 -0.2039 0.0348 -0.1849 0.0076 -0.1812 :VZZ003: EFG INSIDE SPHERE 3 = 0.016133 UP TO R = 2.50000 -:POS004: ATOM -4 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na4 +:POS004: ATOM -4 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na4 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164962 -:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 2.0686 6.0471 0.0383 0.0087 2.0159 4.0312 0.0000 0.0155 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7311 5.9709 -1.6717 0.0031 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0667 -0.2368 0.0762 -0.2036 0.0352 -0.1846 0.0077 -0.1809 :VZZ004: EFG INSIDE SPHERE 4 = -0.016108 UP TO R = 2.50000 -:POS005: ATOM -5 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na5 +:POS005: ATOM -5 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na5 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164083 -:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1812 VXX VYY VZZ UP TO R @@ -9398,17 +9398,17 @@ -:POS006: ATOM -6 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na6 +:POS006: ATOM -6 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na6 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164096 -:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0433 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1846 0.0077 -0.1810 VXX VYY VZZ UP TO R @@ -9418,52 +9418,52 @@ -:POS007: ATOM -7 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na7 +:POS007: ATOM -7 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na7 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164089 -:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 :VZZ007: EFG INSIDE SPHERE 7 = -0.000010 UP TO R = 2.50000 -:POS008: ATOM -8 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na8 +:POS008: ATOM -8 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na8 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164092 -:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL008: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 :VZZ008: EFG INSIDE SPHERE 8 = 0.000417 UP TO R = 2.50000 -:POS009: ATOM -9 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na9 +:POS009: ATOM -9 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na9 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164089 -:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -9473,18 +9473,18 @@ -:POS010: ATOM -10 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 +:POS010: ATOM -10 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164087 -:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -9494,18 +9494,18 @@ -:POS011: ATOM -11 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 +:POS011: ATOM -11 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164088 -:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -9515,18 +9515,18 @@ -:POS012: ATOM -12 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na12 +:POS012: ATOM -12 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na12 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164089 -:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -9536,51 +9536,51 @@ -:POS013: ATOM -13 POSITION = 0.25093 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl13 +:POS013: ATOM -13 POSITION = 0.25093 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl13 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 6.400326 -:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL013: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ013: EFG INSIDE SPHERE 13 = -0.000035 UP TO R = 2.50000 -:POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl14 +:POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl14 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 6.400316 -:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL014: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ014: EFG INSIDE SPHERE 14 = 0.000513 UP TO R = 2.50000 -:POS015: ATOM -15 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl15 +:POS015: ATOM -15 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl15 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 6.400320 -:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R @@ -9590,17 +9590,17 @@ -:POS016: ATOM -16 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl16 +:POS016: ATOM -16 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl16 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 6.400320 -:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R @@ -9610,52 +9610,52 @@ -:POS017: ATOM -17 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl17 +:POS017: ATOM -17 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl17 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 6.400323 -:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL017: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ017: EFG INSIDE SPHERE 17 = -0.000031 UP TO R = 2.50000 -:POS018: ATOM -18 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl18 +:POS018: ATOM -18 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl18 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 6.400323 -:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL018: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ018: EFG INSIDE SPHERE 18 = -0.000025 UP TO R = 2.50000 -:POS019: ATOM -19 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl19 +:POS019: ATOM -19 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl19 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 6.400319 -:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -9665,18 +9665,18 @@ -:POS020: ATOM -20 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl20 +:POS020: ATOM -20 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl20 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 6.400319 -:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -9686,18 +9686,18 @@ -:POS021: ATOM -21 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 +:POS021: ATOM -21 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 6.400307 -:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 1.8311 4.5642 0.0042 0.0007 1.5213 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -9707,18 +9707,18 @@ -:POS022: ATOM -22 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 +:POS022: ATOM -22 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 6.400356 -:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 1.8311 4.5642 0.0042 0.0007 1.5215 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -9728,18 +9728,18 @@ -:POS023: ATOM -23 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 +:POS023: ATOM -23 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 6.400333 -:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -9749,18 +9749,18 @@ -:POS024: ATOM -24 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 +:POS024: ATOM -24 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 6.400333 -:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -9979,7 +9979,7 @@ :RTO023: 23 25.473544 0.000000 3536.577555 3562.051100 :RTO024: 24 25.473553 0.000000 3536.577567 3562.051120 Note: symmetry trapping - + CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9387096 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 @@ -10008,7 +10008,7 @@ :NTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003313 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 - + CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9388343 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 @@ -10037,7 +10037,7 @@ :OTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003313 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 - + CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 @@ -10066,7 +10066,7 @@ :DIS : CHARGE DISTANCE ( 0.0000000 for atom 3 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.198D-08 0.157D-08 0.198D-08 - + ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * @@ -10076,9 +10076,9 @@ * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** - -:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 6.659E-08 % -:CHARG: CLM CHARGE /ATOM 13.53766 DISTAN 1.085E-08 % + +:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 6.659E-08 % +:CHARG: CLM CHARGE /ATOM 13.53766 DISTAN 1.085E-08 % :INFO : Dynamic rescale 1.083E+01 1.000E-01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Singular value 5.952E+00 Weight 9.973E-01 Projections -1.214E-10 1.190E-09 @@ -10090,7 +10090,7 @@ :DIRP : |BROYD|= 3.317E-09 |PRATT|= 2.557E-09 ANGLE= 26.1 DEGREES :DIRB : |BROYD|= 5.074E-09 |PRATT|= 4.355E-09 ANGLE= 22.7 DEGREES :MIX : MSR1 REGULARIZATION: 3.09E-01 GREED: 0.100 - + CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9388343 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 @@ -10207,9 +10207,9 @@ --------- :NATO : 24 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL - SUBSTANCE: Title + SUBSTANCE: Title - LATTICE = P + LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 @@ -10823,7 +10823,7 @@ :VZERY:v0,v0c,v0x -1.71492 -0.94486 -0.77006 v5,v5c,v5x -1.71492 -0.94486 -0.77006 :VZERX:v0,v0c,v0x -1.12293 -0.47255 -0.65038 v5,v5c,v5x -1.12268 -0.47230 -0.65037 - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 @@ -10835,7 +10835,7 @@ :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 @@ -10847,7 +10847,7 @@ :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 @@ -10859,7 +10859,7 @@ :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 @@ -10871,7 +10871,7 @@ :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 @@ -10883,7 +10883,7 @@ :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 @@ -10895,7 +10895,7 @@ :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 @@ -10907,7 +10907,7 @@ :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 @@ -10919,7 +10919,7 @@ :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 @@ -10931,7 +10931,7 @@ :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 @@ -10943,7 +10943,7 @@ :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 @@ -10955,7 +10955,7 @@ :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 @@ -10967,7 +10967,7 @@ :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -10977,7 +10977,7 @@ :E1_0013: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -10987,7 +10987,7 @@ :E1_0014: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -10997,7 +10997,7 @@ :E1_0015: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -11007,7 +11007,7 @@ :E1_0016: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -11017,7 +11017,7 @@ :E1_0017: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -11027,7 +11027,7 @@ :E1_0018: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -11037,7 +11037,7 @@ :E1_0019: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -11047,7 +11047,7 @@ :E1_0020: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -11057,7 +11057,7 @@ :E1_0021: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -11067,7 +11067,7 @@ :E1_0022: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -11077,7 +11077,7 @@ :E1_0023: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -11088,7 +11088,7 @@ APW+lo K= 0.25000 0.25000 0.25000 1 -:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: +:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7377031 -3.7372284 -3.7372200 -3.7372119 -3.7372090 :EIG00006: -3.7372051 -3.7372012 -3.7371644 -3.7371536 -3.7371444 @@ -11100,7 +11100,7 @@ :EIG00036: -1.6742814 -1.6741145 -1.6741106 -1.6740835 -1.6740219 :EIG00041: -1.6739995 -1.6739992 -1.6739960 -1.6739798 -1.6739524 :EIG00046: -1.6739293 -1.6738925 -1.6738631 -1.6738429 -1.6738351 - + :EIG00051: -1.6737983 -1.6737913 -1.6737887 -1.6737605 -1.6737563 :EIG00056: -1.6737543 -1.6737406 -1.6737356 -1.6736972 -1.6736882 :EIG00061: -1.6734576 -1.6734531 -1.6734164 -1.6733828 -1.6733806 @@ -11111,7 +11111,7 @@ :EIG00086: -1.6730627 -1.6730537 -1.6730505 -1.6730267 -1.6730070 :EIG00091: -1.6729944 -1.6729855 -1.6729793 -1.6729646 -1.6729486 :EIG00096: -1.6729381 -1.6729224 -1.6729132 -1.6729035 -1.6729005 - + :EIG00101: -1.6728851 -1.6728616 -1.6728593 -1.6728508 -1.6728425 :EIG00106: -1.6728374 -1.6728338 -1.6728233 -1.6728157 -1.6728106 :EIG00111: -1.6728014 -1.6727752 -1.6727634 -1.6727631 -1.6727609 @@ -11122,7 +11122,7 @@ :EIG00136: -1.0475641 -1.0472395 -1.0472209 -1.0471966 -1.0445136 :EIG00141: -1.0444671 -1.0444537 -1.0444536 -1.0444395 -1.0444042 :EIG00146: -1.0436231 -1.0436162 -1.0435997 -1.0416593 -1.0416390 - + :EIG00151: -1.0416093 -1.0412400 -1.0412335 -1.0412238 -1.0404903 :EIG00156: -1.0404492 -1.0404445 -1.0404435 -1.0404397 -1.0403795 :EIG00161: -0.2677542 -0.2677500 -0.2677399 -0.2600565 -0.2512558 @@ -11133,7 +11133,7 @@ :EIG00186: -0.2334448 -0.2334427 -0.2334401 -0.2108003 -0.2107940 :EIG00191: -0.2107630 -0.2107621 -0.2107298 -0.2107274 -0.2067323 :EIG00196: -0.2067056 -0.2066795 -0.2053028 -0.2052864 -0.2052700 - + :EIG00201: -0.1914612 -0.1914388 -0.1914198 -0.1884369 -0.1884028 :EIG00206: -0.1883806 -0.1883796 -0.1883561 -0.1883212 -0.1813360 :EIG00211: -0.1813205 -0.1813035 -0.1813033 -0.1812857 -0.1812727 @@ -11144,7 +11144,7 @@ :EIG00236: -0.1654445 -0.1654110 -0.1654108 -0.1653724 -0.1653655 :EIG00241: -0.1623685 -0.1623684 -0.1623667 -0.1561337 -0.1561328 :EIG00246: -0.1545348 -0.1545188 -0.1545038 -0.1538397 -0.1537976 - + :EIG00251: -0.1537554 -0.1516768 -0.1516613 -0.1516456 -0.1432247 :EIG00256: -0.1432244 0.2633348 0.3358190 0.3358947 0.3359696 :EIG00261: 0.3814098 0.3818707 0.3819374 0.3820164 0.4178974 @@ -11155,7 +11155,7 @@ :EIG00286: 0.4835507 0.4836521 0.4836651 0.4836757 0.4836890 :EIG00291: 0.4837921 0.5115272 0.5115523 0.5115819 0.5288444 :EIG00296: 0.5288530 0.5289549 0.5289595 0.5290588 0.5290681 - + :EIG00301: 0.5469912 0.5470457 0.5470992 0.5566520 0.5566954 :EIG00306: 0.5567704 0.5567780 0.5568499 0.5568949 0.5727103 :EIG00311: 0.5727558 0.5728135 0.5753466 0.5753790 0.5754013 @@ -11166,7 +11166,7 @@ :EIG00336: 0.6123297 0.6123434 0.6330702 0.6330942 0.6331137 :EIG00341: 0.6333779 0.6507974 0.6508412 0.6508450 0.6512271 :EIG00346: 0.6512307 0.6512586 0.6694193 0.6694224 0.6793230 - + :EIG00351: 0.6793394 0.6793615 0.6829015 0.6829050 0.6829218 :EIG00356: 0.6864343 0.6864383 0.7026624 0.7026804 0.7026940 :EIG00361: 0.7174340 0.7174362 0.7174369 0.7268871 0.7269610 @@ -11177,7 +11177,7 @@ :EIG00386: 0.7942111 0.7942484 0.8080997 0.8081026 0.8325322 :EIG00391: 0.8325974 0.8326642 0.8460868 0.8460945 0.8461091 :EIG00396: 0.8606547 0.8607698 0.8608084 0.8608135 0.8608553 - + :EIG00401: 0.8609726 0.8626351 0.8626627 0.8626839 0.8924255 :EIG00406: 0.8924877 0.8925360 0.8929174 0.8929232 0.8929623 :EIG00411: 0.9048969 0.9049073 0.9049688 0.9049689 0.9050366 @@ -11188,7 +11188,7 @@ :EIG00436: 1.0199509 1.0199679 1.0199904 1.0319372 1.0319928 :EIG00441: 1.0320522 1.0320694 1.0321351 1.0322137 1.0352514 :EIG00446: 1.0352927 1.0353374 1.0364343 1.0364586 1.0364885 - + :EIG00451: 1.0373396 1.0373562 1.0373895 1.0556027 1.0556050 :EIG00456: 1.0556086 1.0612140 1.0612335 1.0612952 1.0612993 :EIG00461: 1.0613623 1.0613786 1.0701234 1.0701240 1.0701400 @@ -11199,7 +11199,7 @@ :EIG00486: 1.1319034 1.1319054 1.1494355 1.1494689 1.1495005 :EIG00491: 1.1495067 1.1495398 1.1495803 1.1648021 1.1648042 :EIG00496: 1.1768424 1.1769186 1.1769811 1.1815397 1.1816190 - + :EIG00501: 1.1816887 1.1816896 1.1817606 1.1818463 1.1999980 :EIG00506: 1.2000482 1.2000984 1.2051177 1.2051592 1.2052026 :EIG00511: 1.2150298 1.2161289 1.2161379 1.2161419 1.2182257 @@ -11210,7 +11210,7 @@ :EIG00536: 1.2670728 1.2671023 1.2671655 1.2671657 1.2672318 :EIG00541: 1.2672631 1.2694481 1.2694515 1.2737242 1.2737578 :EIG00546: 1.2737911 1.2764903 1.2765196 1.2765247 1.2867129 - + :EIG00551: 1.2867845 1.2868599 1.3000047 1.3000628 1.3001270 :EIG00556: 1.3375667 1.3376689 1.3376846 1.3376857 1.3377054 :EIG00561: 1.3378200 1.3435216 1.3435282 1.3435742 1.3435801 @@ -11221,7 +11221,7 @@ :EIG00586: 1.4096497 1.4097073 1.4097637 1.4156873 1.4157483 :EIG00591: 1.4158112 1.4225215 1.4225422 1.4225948 1.4388859 :EIG00596: 1.4388944 1.4388961 1.4544689 1.4545216 1.4545421 - + :EIG00601: 1.4580361 1.4580398 1.4580445 1.4636156 1.4636356 :EIG00606: 1.4637250 1.4637305 1.4637890 1.4638341 1.4655611 :EIG00611: 1.4656564 1.4657442 1.4727399 1.4727429 1.4757226 @@ -11232,7 +11232,7 @@ :EIG00636: 1.5597481 1.5597507 1.5598084 1.5598791 1.5662469 :EIG00641: 1.5662547 1.5662913 1.5985892 1.6061976 1.6062380 :EIG00646: 1.6062893 1.6197764 1.6198376 1.6198773 1.6198797 - + :EIG00651: 1.6199274 1.6199824 1.6319343 1.6319741 1.6319849 :EIG00656: 1.6343482 1.6344174 1.6344769 1.6442352 1.6443377 :EIG00661: 1.6443755 1.6443868 1.6444218 1.6445293 1.6484353 @@ -11243,7 +11243,7 @@ :EIG00686: 1.7093829 1.7094440 1.7094762 1.7108774 1.7109502 :EIG00691: 1.7110148 1.7142150 1.7142288 1.7142624 1.7206531 :EIG00696: 1.7206713 1.7206860 1.7398462 1.7399247 1.7400062 - + :EIG00701: 1.7659493 1.7660131 1.7660795 1.7742889 1.7742910 :EIG00706: 1.7743062 1.8064406 1.8064570 1.8065054 1.8065134 :EIG00711: 1.8065525 1.8065713 1.8101319 1.8101405 1.8101453 @@ -11254,7 +11254,7 @@ :EIG00736: 1.8422783 1.8422887 1.8422956 1.8555403 1.8556018 :EIG00741: 1.8556269 1.8556383 1.8556636 1.8557200 1.8671063 :EIG00746: 1.8671518 1.8671765 1.8895440 1.8895613 1.8895862 - + :EIG00751: 1.8952223 1.8952474 1.8952865 1.8952865 1.8953313 :EIG00756: 1.8953514 1.9121498 1.9121521 1.9121541 1.9219852 :EIG00761: 1.9219905 1.9219941 1.9230681 1.9230706 1.9230736 @@ -11265,7 +11265,7 @@ :EIG00786: 1.9651335 1.9651509 1.9652306 1.9652388 1.9653038 :EIG00791: 1.9653385 1.9718036 1.9903340 1.9903765 1.9904173 :EIG00796: 1.9959181 1.9959767 1.9960169 1.9974768 1.9975532 - + :EIG00801: 1.9975789 2.0318410 2.0319400 2.0320365 2.0511390 :EIG00806: 2.0660134 2.0660479 2.0660936 2.0732898 2.0733096 :EIG00811: 2.0733657 2.0733732 2.0734187 2.0734681 2.0735480 @@ -11276,7 +11276,7 @@ :EIG00836: 2.1124646 2.1125027 2.1125390 2.1144390 2.1203251 :EIG00841: 2.1203855 2.1204296 2.1204363 2.1204763 2.1205053 :EIG00846: 2.1219165 2.1219835 2.1220890 2.1343824 2.1343867 - + :EIG00851: 2.1599384 2.1600007 2.1600168 2.1600249 2.1600418 :EIG00856: 2.1601042 2.1623559 2.1623845 2.1624387 2.1725917 :EIG00861: 2.1726927 2.1727119 2.1727955 2.1728752 2.1817300 @@ -11287,7 +11287,7 @@ :EIG00886: 2.2408144 2.2408668 2.2408966 2.2408993 2.2409267 :EIG00891: 2.2409806 2.2482283 2.2482612 2.2483011 2.2601783 :EIG00896: 2.2602347 2.2602896 2.2679451 2.2679464 2.2679559 - + :EIG00901: 2.2729777 2.2730202 2.2732128 2.2732705 2.2733525 :EIG00906: 2.2825494 2.2826100 2.2826686 2.2910191 2.2965867 :EIG00911: 2.2966072 2.2966488 2.2966502 2.2966894 2.2967173 @@ -11298,7 +11298,7 @@ :EIG00936: 2.3757196 2.3775786 2.3787230 2.3787737 2.3788233 :EIG00941: 2.3847536 2.3847953 2.3848331 2.3871047 2.3871154 :EIG00946: 2.3871254 2.3972416 2.3972450 2.3972528 2.4000514 - + :EIG00951: 2.4001955 2.4002969 2.4052382 2.4052661 2.4052980 :EIG00956: 2.4053015 2.4053395 2.4053689 2.4150140 2.4150141 :EIG00961: 2.4150269 2.4219219 2.4219280 2.4237787 2.4237931 @@ -11309,7 +11309,7 @@ :EIG00986: 2.4695457 2.4695918 2.4829386 2.4829498 2.4829654 :EIG00991: 2.4854833 2.4855131 2.4855300 2.4855382 2.4855568 :EIG00996: 2.4855839 2.4888337 2.4888538 2.4888735 2.4888756 - + :EIG01001: 2.4889005 2.4889099 2.4907450 2.4958714 2.4958938 :EIG01006: 2.4959245 2.4993821 2.4994186 2.4994373 ******************************************************** @@ -11345,18 +11345,18 @@ -:POS001: ATOM -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na1 +:POS001: ATOM -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na1 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164083 -:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0664 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -11366,18 +11366,18 @@ -:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na2 +:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na2 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164073 -:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0664 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -11387,51 +11387,51 @@ -:POS003: ATOM -3 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na3 +:POS003: ATOM -3 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na3 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.163249 -:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0681 6.0464 0.0379 0.0086 2.0152 4.0312 0.0000 0.0151 0.0025 0.0153 0.0049 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7323 5.9709 -1.6729 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0663 -0.2368 0.0756 -0.2039 0.0348 -0.1849 0.0076 -0.1812 :VZZ003: EFG INSIDE SPHERE 3 = 0.016133 UP TO R = 2.50000 -:POS004: ATOM -4 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na4 +:POS004: ATOM -4 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na4 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164962 -:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 2.0686 6.0471 0.0383 0.0087 2.0159 4.0312 0.0000 0.0155 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7311 5.9709 -1.6717 0.0031 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0667 -0.2368 0.0762 -0.2036 0.0352 -0.1846 0.0077 -0.1809 :VZZ004: EFG INSIDE SPHERE 4 = -0.016108 UP TO R = 2.50000 -:POS005: ATOM -5 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na5 +:POS005: ATOM -5 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na5 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164083 -:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1812 VXX VYY VZZ UP TO R @@ -11441,17 +11441,17 @@ -:POS006: ATOM -6 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na6 +:POS006: ATOM -6 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na6 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164096 -:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0433 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1846 0.0077 -0.1810 VXX VYY VZZ UP TO R @@ -11461,52 +11461,52 @@ -:POS007: ATOM -7 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na7 +:POS007: ATOM -7 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na7 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164089 -:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 :VZZ007: EFG INSIDE SPHERE 7 = -0.000010 UP TO R = 2.50000 -:POS008: ATOM -8 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na8 +:POS008: ATOM -8 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na8 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164092 -:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL008: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 :VZZ008: EFG INSIDE SPHERE 8 = 0.000417 UP TO R = 2.50000 -:POS009: ATOM -9 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na9 +:POS009: ATOM -9 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na9 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164089 -:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -11516,18 +11516,18 @@ -:POS010: ATOM -10 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 +:POS010: ATOM -10 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164087 -:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -11537,18 +11537,18 @@ -:POS011: ATOM -11 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 +:POS011: ATOM -11 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164088 -:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -11558,18 +11558,18 @@ -:POS012: ATOM -12 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na12 +:POS012: ATOM -12 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na12 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164089 -:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -11579,51 +11579,51 @@ -:POS013: ATOM -13 POSITION = 0.25093 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl13 +:POS013: ATOM -13 POSITION = 0.25093 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl13 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 6.400326 -:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL013: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ013: EFG INSIDE SPHERE 13 = -0.000035 UP TO R = 2.50000 -:POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl14 +:POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl14 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 6.400316 -:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL014: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ014: EFG INSIDE SPHERE 14 = 0.000513 UP TO R = 2.50000 -:POS015: ATOM -15 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl15 +:POS015: ATOM -15 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl15 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 6.400320 -:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R @@ -11633,17 +11633,17 @@ -:POS016: ATOM -16 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl16 +:POS016: ATOM -16 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl16 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 6.400320 -:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R @@ -11653,52 +11653,52 @@ -:POS017: ATOM -17 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl17 +:POS017: ATOM -17 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl17 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 6.400323 -:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL017: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ017: EFG INSIDE SPHERE 17 = -0.000031 UP TO R = 2.50000 -:POS018: ATOM -18 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl18 +:POS018: ATOM -18 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl18 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 6.400323 -:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL018: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ018: EFG INSIDE SPHERE 18 = -0.000025 UP TO R = 2.50000 -:POS019: ATOM -19 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl19 +:POS019: ATOM -19 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl19 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 6.400319 -:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -11708,18 +11708,18 @@ -:POS020: ATOM -20 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl20 +:POS020: ATOM -20 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl20 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 6.400319 -:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -11729,18 +11729,18 @@ -:POS021: ATOM -21 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 +:POS021: ATOM -21 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 6.400307 -:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 1.8311 4.5642 0.0042 0.0007 1.5213 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -11750,18 +11750,18 @@ -:POS022: ATOM -22 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 +:POS022: ATOM -22 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 6.400356 -:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 1.8311 4.5642 0.0042 0.0007 1.5215 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -11771,18 +11771,18 @@ -:POS023: ATOM -23 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 +:POS023: ATOM -23 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 6.400333 -:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -11792,18 +11792,18 @@ -:POS024: ATOM -24 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 +:POS024: ATOM -24 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 6.400333 -:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -12022,7 +12022,7 @@ :RTO023: 23 25.473544 0.000000 3536.577555 3562.051100 :RTO024: 24 25.473553 0.000000 3536.577567 3562.051120 Note: symmetry trapping - + CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9387096 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 @@ -12051,7 +12051,7 @@ :NTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003313 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 - + CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9388343 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 @@ -12080,7 +12080,7 @@ :OTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003313 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 - + CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 @@ -12109,7 +12109,7 @@ :DIS : CHARGE DISTANCE ( 0.0000000 for atom 3 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.157D-08 0.124D-08 0.156D-08 - + ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * @@ -12119,9 +12119,9 @@ * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** - -:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 5.559E-08 % -:CHARG: CLM CHARGE /ATOM 13.53766 DISTAN 8.571E-09 % + +:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 5.559E-08 % +:CHARG: CLM CHARGE /ATOM 13.53766 DISTAN 8.571E-09 % :INFO : Dynamic rescale 1.133E+01 1.000E-01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Singular value 6.107E+00 Weight 1.000E+00 Projections 1.875E-09 1.999E-09 @@ -12134,7 +12134,7 @@ :DIRP : |BROYD|= 1.142E-08 |PRATT|= 2.767E-09 ANGLE= 10.6 DEGREES :DIRB : |BROYD|= 1.779E-08 |PRATT|= 4.424E-09 ANGLE= 8.8 DEGREES :MIX : MSR1 REGULARIZATION: 3.50E-04 GREED: 0.124 - + CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9388343 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 @@ -12251,9 +12251,9 @@ --------- :NATO : 24 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL - SUBSTANCE: Title + SUBSTANCE: Title - LATTICE = P + LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 @@ -12867,7 +12867,7 @@ :VZERY:v0,v0c,v0x -1.71492 -0.94486 -0.77006 v5,v5c,v5x -1.71492 -0.94486 -0.77006 :VZERX:v0,v0c,v0x -1.12293 -0.47255 -0.65038 v5,v5c,v5x -1.12268 -0.47230 -0.65037 - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 @@ -12879,7 +12879,7 @@ :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 @@ -12891,7 +12891,7 @@ :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 @@ -12903,7 +12903,7 @@ :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 @@ -12915,7 +12915,7 @@ :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 @@ -12927,7 +12927,7 @@ :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 @@ -12939,7 +12939,7 @@ :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 @@ -12951,7 +12951,7 @@ :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 @@ -12963,7 +12963,7 @@ :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 @@ -12975,7 +12975,7 @@ :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 @@ -12987,7 +12987,7 @@ :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 @@ -12999,7 +12999,7 @@ :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 @@ -13011,7 +13011,7 @@ :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -13021,7 +13021,7 @@ :E1_0013: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -13031,7 +13031,7 @@ :E1_0014: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -13041,7 +13041,7 @@ :E1_0015: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -13051,7 +13051,7 @@ :E1_0016: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -13061,7 +13061,7 @@ :E1_0017: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -13071,7 +13071,7 @@ :E1_0018: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -13081,7 +13081,7 @@ :E1_0019: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -13091,7 +13091,7 @@ :E1_0020: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -13101,7 +13101,7 @@ :E1_0021: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -13111,7 +13111,7 @@ :E1_0022: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -13121,7 +13121,7 @@ :E1_0023: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -13132,7 +13132,7 @@ APW+lo K= 0.25000 0.25000 0.25000 1 -:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: +:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7377031 -3.7372284 -3.7372200 -3.7372119 -3.7372090 :EIG00006: -3.7372051 -3.7372012 -3.7371644 -3.7371536 -3.7371444 @@ -13144,7 +13144,7 @@ :EIG00036: -1.6742814 -1.6741145 -1.6741106 -1.6740835 -1.6740219 :EIG00041: -1.6739995 -1.6739992 -1.6739960 -1.6739798 -1.6739524 :EIG00046: -1.6739293 -1.6738925 -1.6738631 -1.6738429 -1.6738351 - + :EIG00051: -1.6737983 -1.6737913 -1.6737887 -1.6737605 -1.6737563 :EIG00056: -1.6737543 -1.6737406 -1.6737356 -1.6736972 -1.6736882 :EIG00061: -1.6734576 -1.6734531 -1.6734164 -1.6733828 -1.6733806 @@ -13155,7 +13155,7 @@ :EIG00086: -1.6730627 -1.6730537 -1.6730505 -1.6730267 -1.6730070 :EIG00091: -1.6729944 -1.6729855 -1.6729793 -1.6729646 -1.6729486 :EIG00096: -1.6729381 -1.6729224 -1.6729132 -1.6729035 -1.6729005 - + :EIG00101: -1.6728851 -1.6728616 -1.6728593 -1.6728508 -1.6728425 :EIG00106: -1.6728375 -1.6728338 -1.6728233 -1.6728157 -1.6728106 :EIG00111: -1.6728014 -1.6727752 -1.6727634 -1.6727631 -1.6727609 @@ -13166,7 +13166,7 @@ :EIG00136: -1.0475641 -1.0472395 -1.0472209 -1.0471966 -1.0445136 :EIG00141: -1.0444671 -1.0444537 -1.0444536 -1.0444395 -1.0444042 :EIG00146: -1.0436231 -1.0436162 -1.0435997 -1.0416593 -1.0416390 - + :EIG00151: -1.0416093 -1.0412400 -1.0412335 -1.0412238 -1.0404903 :EIG00156: -1.0404492 -1.0404445 -1.0404435 -1.0404397 -1.0403795 :EIG00161: -0.2677542 -0.2677500 -0.2677399 -0.2600565 -0.2512558 @@ -13177,7 +13177,7 @@ :EIG00186: -0.2334448 -0.2334427 -0.2334401 -0.2108003 -0.2107940 :EIG00191: -0.2107630 -0.2107621 -0.2107298 -0.2107274 -0.2067323 :EIG00196: -0.2067056 -0.2066795 -0.2053028 -0.2052864 -0.2052700 - + :EIG00201: -0.1914612 -0.1914388 -0.1914198 -0.1884369 -0.1884028 :EIG00206: -0.1883806 -0.1883796 -0.1883561 -0.1883212 -0.1813360 :EIG00211: -0.1813205 -0.1813035 -0.1813033 -0.1812857 -0.1812727 @@ -13188,7 +13188,7 @@ :EIG00236: -0.1654445 -0.1654110 -0.1654108 -0.1653724 -0.1653655 :EIG00241: -0.1623685 -0.1623684 -0.1623667 -0.1561337 -0.1561328 :EIG00246: -0.1545348 -0.1545188 -0.1545038 -0.1538397 -0.1537976 - + :EIG00251: -0.1537554 -0.1516768 -0.1516613 -0.1516456 -0.1432247 :EIG00256: -0.1432244 0.2633348 0.3358190 0.3358947 0.3359696 :EIG00261: 0.3814098 0.3818707 0.3819374 0.3820164 0.4178974 @@ -13199,7 +13199,7 @@ :EIG00286: 0.4835507 0.4836521 0.4836651 0.4836757 0.4836890 :EIG00291: 0.4837921 0.5115272 0.5115523 0.5115819 0.5288444 :EIG00296: 0.5288530 0.5289549 0.5289595 0.5290588 0.5290681 - + :EIG00301: 0.5469912 0.5470457 0.5470992 0.5566520 0.5566954 :EIG00306: 0.5567704 0.5567780 0.5568499 0.5568949 0.5727103 :EIG00311: 0.5727558 0.5728135 0.5753466 0.5753790 0.5754013 @@ -13210,7 +13210,7 @@ :EIG00336: 0.6123297 0.6123434 0.6330702 0.6330942 0.6331137 :EIG00341: 0.6333779 0.6507974 0.6508412 0.6508450 0.6512271 :EIG00346: 0.6512307 0.6512586 0.6694193 0.6694224 0.6793230 - + :EIG00351: 0.6793394 0.6793615 0.6829015 0.6829050 0.6829218 :EIG00356: 0.6864343 0.6864383 0.7026624 0.7026804 0.7026940 :EIG00361: 0.7174340 0.7174362 0.7174369 0.7268871 0.7269610 @@ -13221,7 +13221,7 @@ :EIG00386: 0.7942111 0.7942484 0.8080997 0.8081026 0.8325322 :EIG00391: 0.8325974 0.8326642 0.8460868 0.8460945 0.8461091 :EIG00396: 0.8606547 0.8607698 0.8608084 0.8608135 0.8608553 - + :EIG00401: 0.8609726 0.8626351 0.8626627 0.8626839 0.8924255 :EIG00406: 0.8924877 0.8925360 0.8929174 0.8929232 0.8929623 :EIG00411: 0.9048969 0.9049073 0.9049688 0.9049689 0.9050366 @@ -13232,7 +13232,7 @@ :EIG00436: 1.0199509 1.0199679 1.0199904 1.0319372 1.0319928 :EIG00441: 1.0320522 1.0320694 1.0321351 1.0322137 1.0352514 :EIG00446: 1.0352927 1.0353374 1.0364343 1.0364586 1.0364885 - + :EIG00451: 1.0373396 1.0373562 1.0373895 1.0556027 1.0556050 :EIG00456: 1.0556086 1.0612140 1.0612335 1.0612952 1.0612993 :EIG00461: 1.0613623 1.0613786 1.0701234 1.0701240 1.0701400 @@ -13243,7 +13243,7 @@ :EIG00486: 1.1319034 1.1319054 1.1494355 1.1494689 1.1495005 :EIG00491: 1.1495067 1.1495398 1.1495803 1.1648021 1.1648042 :EIG00496: 1.1768424 1.1769186 1.1769811 1.1815397 1.1816190 - + :EIG00501: 1.1816887 1.1816896 1.1817606 1.1818463 1.1999980 :EIG00506: 1.2000482 1.2000984 1.2051177 1.2051592 1.2052026 :EIG00511: 1.2150298 1.2161289 1.2161379 1.2161419 1.2182257 @@ -13254,7 +13254,7 @@ :EIG00536: 1.2670728 1.2671023 1.2671655 1.2671657 1.2672318 :EIG00541: 1.2672631 1.2694481 1.2694515 1.2737242 1.2737578 :EIG00546: 1.2737911 1.2764903 1.2765196 1.2765247 1.2867129 - + :EIG00551: 1.2867845 1.2868599 1.3000047 1.3000628 1.3001270 :EIG00556: 1.3375667 1.3376689 1.3376846 1.3376857 1.3377054 :EIG00561: 1.3378200 1.3435216 1.3435282 1.3435742 1.3435801 @@ -13265,7 +13265,7 @@ :EIG00586: 1.4096497 1.4097073 1.4097637 1.4156873 1.4157483 :EIG00591: 1.4158112 1.4225215 1.4225422 1.4225948 1.4388859 :EIG00596: 1.4388944 1.4388961 1.4544689 1.4545216 1.4545421 - + :EIG00601: 1.4580361 1.4580398 1.4580445 1.4636156 1.4636356 :EIG00606: 1.4637250 1.4637305 1.4637890 1.4638341 1.4655611 :EIG00611: 1.4656564 1.4657442 1.4727399 1.4727429 1.4757226 @@ -13276,7 +13276,7 @@ :EIG00636: 1.5597481 1.5597507 1.5598084 1.5598791 1.5662469 :EIG00641: 1.5662547 1.5662913 1.5985892 1.6061976 1.6062380 :EIG00646: 1.6062893 1.6197764 1.6198376 1.6198773 1.6198797 - + :EIG00651: 1.6199274 1.6199824 1.6319343 1.6319741 1.6319849 :EIG00656: 1.6343482 1.6344174 1.6344769 1.6442352 1.6443377 :EIG00661: 1.6443755 1.6443868 1.6444218 1.6445293 1.6484353 @@ -13287,7 +13287,7 @@ :EIG00686: 1.7093829 1.7094440 1.7094762 1.7108774 1.7109502 :EIG00691: 1.7110148 1.7142150 1.7142288 1.7142624 1.7206531 :EIG00696: 1.7206713 1.7206860 1.7398462 1.7399247 1.7400062 - + :EIG00701: 1.7659493 1.7660131 1.7660795 1.7742889 1.7742910 :EIG00706: 1.7743062 1.8064406 1.8064570 1.8065054 1.8065134 :EIG00711: 1.8065525 1.8065713 1.8101319 1.8101405 1.8101453 @@ -13298,7 +13298,7 @@ :EIG00736: 1.8422783 1.8422887 1.8422956 1.8555403 1.8556018 :EIG00741: 1.8556269 1.8556383 1.8556636 1.8557200 1.8671063 :EIG00746: 1.8671518 1.8671765 1.8895440 1.8895613 1.8895862 - + :EIG00751: 1.8952223 1.8952474 1.8952865 1.8952865 1.8953313 :EIG00756: 1.8953514 1.9121498 1.9121521 1.9121541 1.9219852 :EIG00761: 1.9219905 1.9219941 1.9230681 1.9230706 1.9230736 @@ -13309,7 +13309,7 @@ :EIG00786: 1.9651335 1.9651509 1.9652306 1.9652388 1.9653038 :EIG00791: 1.9653385 1.9718036 1.9903340 1.9903765 1.9904173 :EIG00796: 1.9959181 1.9959767 1.9960169 1.9974768 1.9975532 - + :EIG00801: 1.9975789 2.0318410 2.0319400 2.0320365 2.0511390 :EIG00806: 2.0660134 2.0660479 2.0660936 2.0732898 2.0733096 :EIG00811: 2.0733657 2.0733732 2.0734187 2.0734681 2.0735480 @@ -13320,7 +13320,7 @@ :EIG00836: 2.1124646 2.1125027 2.1125390 2.1144390 2.1203251 :EIG00841: 2.1203855 2.1204296 2.1204363 2.1204763 2.1205053 :EIG00846: 2.1219165 2.1219835 2.1220890 2.1343824 2.1343867 - + :EIG00851: 2.1599384 2.1600007 2.1600168 2.1600249 2.1600418 :EIG00856: 2.1601042 2.1623559 2.1623845 2.1624387 2.1725917 :EIG00861: 2.1726927 2.1727119 2.1727955 2.1728752 2.1817300 @@ -13331,7 +13331,7 @@ :EIG00886: 2.2408144 2.2408668 2.2408966 2.2408993 2.2409267 :EIG00891: 2.2409806 2.2482283 2.2482612 2.2483011 2.2601783 :EIG00896: 2.2602347 2.2602896 2.2679451 2.2679464 2.2679559 - + :EIG00901: 2.2729777 2.2730202 2.2732128 2.2732705 2.2733525 :EIG00906: 2.2825494 2.2826100 2.2826686 2.2910191 2.2965867 :EIG00911: 2.2966072 2.2966488 2.2966502 2.2966894 2.2967173 @@ -13342,7 +13342,7 @@ :EIG00936: 2.3757196 2.3775786 2.3787230 2.3787737 2.3788233 :EIG00941: 2.3847536 2.3847953 2.3848331 2.3871047 2.3871154 :EIG00946: 2.3871254 2.3972416 2.3972450 2.3972528 2.4000514 - + :EIG00951: 2.4001955 2.4002969 2.4052382 2.4052661 2.4052980 :EIG00956: 2.4053015 2.4053395 2.4053689 2.4150140 2.4150141 :EIG00961: 2.4150269 2.4219219 2.4219280 2.4237787 2.4237931 @@ -13353,7 +13353,7 @@ :EIG00986: 2.4695457 2.4695918 2.4829386 2.4829498 2.4829654 :EIG00991: 2.4854833 2.4855131 2.4855300 2.4855382 2.4855568 :EIG00996: 2.4855839 2.4888337 2.4888538 2.4888735 2.4888756 - + :EIG01001: 2.4889005 2.4889099 2.4907450 2.4958714 2.4958938 :EIG01006: 2.4959245 2.4993821 2.4994186 2.4994373 ******************************************************** @@ -13389,18 +13389,18 @@ -:POS001: ATOM -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na1 +:POS001: ATOM -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na1 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164083 -:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0664 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -13410,18 +13410,18 @@ -:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na2 +:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na2 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164073 -:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0664 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -13431,51 +13431,51 @@ -:POS003: ATOM -3 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na3 +:POS003: ATOM -3 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na3 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.163249 -:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0681 6.0464 0.0379 0.0086 2.0152 4.0312 0.0000 0.0151 0.0025 0.0153 0.0049 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7323 5.9709 -1.6729 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0663 -0.2368 0.0756 -0.2039 0.0348 -0.1849 0.0076 -0.1812 :VZZ003: EFG INSIDE SPHERE 3 = 0.016133 UP TO R = 2.50000 -:POS004: ATOM -4 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na4 +:POS004: ATOM -4 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na4 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164962 -:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 2.0686 6.0471 0.0383 0.0087 2.0159 4.0312 0.0000 0.0155 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7311 5.9709 -1.6717 0.0031 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0667 -0.2368 0.0762 -0.2036 0.0352 -0.1846 0.0077 -0.1809 :VZZ004: EFG INSIDE SPHERE 4 = -0.016108 UP TO R = 2.50000 -:POS005: ATOM -5 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na5 +:POS005: ATOM -5 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na5 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164083 -:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1812 VXX VYY VZZ UP TO R @@ -13485,17 +13485,17 @@ -:POS006: ATOM -6 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na6 +:POS006: ATOM -6 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na6 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164096 -:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0433 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1846 0.0077 -0.1810 VXX VYY VZZ UP TO R @@ -13505,52 +13505,52 @@ -:POS007: ATOM -7 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na7 +:POS007: ATOM -7 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na7 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164089 -:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 :VZZ007: EFG INSIDE SPHERE 7 = -0.000010 UP TO R = 2.50000 -:POS008: ATOM -8 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na8 +:POS008: ATOM -8 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na8 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164092 -:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL008: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 :VZZ008: EFG INSIDE SPHERE 8 = 0.000417 UP TO R = 2.50000 -:POS009: ATOM -9 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na9 +:POS009: ATOM -9 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na9 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164089 -:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -13560,18 +13560,18 @@ -:POS010: ATOM -10 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 +:POS010: ATOM -10 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164087 -:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -13581,18 +13581,18 @@ -:POS011: ATOM -11 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 +:POS011: ATOM -11 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164088 -:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -13602,18 +13602,18 @@ -:POS012: ATOM -12 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na12 +:POS012: ATOM -12 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na12 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164089 -:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -13623,51 +13623,51 @@ -:POS013: ATOM -13 POSITION = 0.25093 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl13 +:POS013: ATOM -13 POSITION = 0.25093 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl13 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 6.400326 -:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL013: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ013: EFG INSIDE SPHERE 13 = -0.000035 UP TO R = 2.50000 -:POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl14 +:POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl14 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 6.400316 -:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL014: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ014: EFG INSIDE SPHERE 14 = 0.000513 UP TO R = 2.50000 -:POS015: ATOM -15 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl15 +:POS015: ATOM -15 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl15 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 6.400320 -:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R @@ -13677,17 +13677,17 @@ -:POS016: ATOM -16 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl16 +:POS016: ATOM -16 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl16 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 6.400320 -:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R @@ -13697,52 +13697,52 @@ -:POS017: ATOM -17 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl17 +:POS017: ATOM -17 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl17 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 6.400323 -:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL017: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ017: EFG INSIDE SPHERE 17 = -0.000031 UP TO R = 2.50000 -:POS018: ATOM -18 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl18 +:POS018: ATOM -18 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl18 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 6.400323 -:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL018: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ018: EFG INSIDE SPHERE 18 = -0.000025 UP TO R = 2.50000 -:POS019: ATOM -19 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl19 +:POS019: ATOM -19 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl19 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 6.400319 -:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -13752,18 +13752,18 @@ -:POS020: ATOM -20 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl20 +:POS020: ATOM -20 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl20 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 6.400319 -:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -13773,18 +13773,18 @@ -:POS021: ATOM -21 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 +:POS021: ATOM -21 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 6.400307 -:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 1.8311 4.5642 0.0042 0.0007 1.5213 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -13794,18 +13794,18 @@ -:POS022: ATOM -22 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 +:POS022: ATOM -22 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 6.400356 -:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 1.8311 4.5642 0.0042 0.0007 1.5215 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -13815,18 +13815,18 @@ -:POS023: ATOM -23 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 +:POS023: ATOM -23 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 6.400333 -:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -13836,18 +13836,18 @@ -:POS024: ATOM -24 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 +:POS024: ATOM -24 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 6.400333 -:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -14066,7 +14066,7 @@ :RTO023: 23 25.473544 0.000000 3536.577555 3562.051100 :RTO024: 24 25.473553 0.000000 3536.577567 3562.051120 Note: symmetry trapping - + CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9387096 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 @@ -14095,7 +14095,7 @@ :NTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003313 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 - + CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9388343 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 @@ -14124,7 +14124,7 @@ :OTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003313 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 - + CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 @@ -14153,7 +14153,7 @@ :DIS : CHARGE DISTANCE ( 0.0000000 for atom 2 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.262D-09 0.296D-09 0.386D-09 - + ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * @@ -14163,9 +14163,9 @@ * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** - -:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 2.151E-08 % -:CHARG: CLM CHARGE /ATOM 13.53766 DISTAN 2.191E-09 % + +:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 2.151E-08 % +:CHARG: CLM CHARGE /ATOM 13.53766 DISTAN 2.191E-09 % :INFO : Dynamic rescale 1.102E+01 1.000E-01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Singular value 6.196E+00 Weight 1.000E+00 Projections -1.458E-09 -2.756E-12 @@ -14179,7 +14179,7 @@ :DIRP : |BROYD|= 2.297E-09 |PRATT|= 1.031E-09 ANGLE= 8.7 DEGREES :DIRB : |BROYD|= 3.017E-09 |PRATT|= 1.352E-09 ANGLE= 12.0 DEGREES :MIX : MSR1 REGULARIZATION: 3.50E-04 GREED: 0.123 - + CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9388343 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 @@ -14296,9 +14296,9 @@ --------- :NATO : 24 INDEPENDENT AND 64 TOTAL ATOMS IN UNITCELL - SUBSTANCE: Title + SUBSTANCE: Title - LATTICE = P + LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 21.50622 21.50622 21.50622 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 9947.00586 @@ -14912,7 +14912,7 @@ :VZERY:v0,v0c,v0x -1.71492 -0.94486 -0.77006 v5,v5c,v5x -1.71492 -0.94486 -0.77006 :VZERX:v0,v0c,v0x -1.12293 -0.47255 -0.65038 v5,v5c,v5x -1.12268 -0.47230 -0.65037 - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na1 :e__0001: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)= -0.3432 @@ -14924,7 +14924,7 @@ :E1_0001: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na2 :e__0002: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0002: E( 0)= -0.3432 @@ -14936,7 +14936,7 @@ :E1_0002: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na3 :e__0003: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.3432 @@ -14948,7 +14948,7 @@ :E1_0003: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na4 :e__0004: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0004: E( 0)= -0.3432 @@ -14960,7 +14960,7 @@ :E1_0004: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na5 :e__0005: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0005: E( 0)= -0.3432 @@ -14972,7 +14972,7 @@ :E1_0005: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na6 :e__0006: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0006: E( 0)= -0.3432 @@ -14984,7 +14984,7 @@ :E1_0006: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na7 :e__0007: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0007: E( 0)= -0.3432 @@ -14996,7 +14996,7 @@ :E1_0007: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na8 :e__0008: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0008: E( 0)= -0.3432 @@ -15008,7 +15008,7 @@ :E1_0008: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na9 :e__0009: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0009: E( 0)= -0.3432 @@ -15020,7 +15020,7 @@ :E1_0009: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na10 :e__0010: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0010: E( 0)= -0.3432 @@ -15032,7 +15032,7 @@ :E1_0010: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na11 :e__0011: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0011: E( 0)= -0.3432 @@ -15044,7 +15044,7 @@ :E1_0011: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Na12 :e__0012: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0012: E( 0)= -0.3432 @@ -15056,7 +15056,7 @@ :E1_0012: E( 1)= -0.3432 LOCAL ORBITAL - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl13 :e__0013: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0013: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -15066,7 +15066,7 @@ :E1_0013: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl14 :e__0014: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0014: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -15076,7 +15076,7 @@ :E1_0014: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl15 :e__0015: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0015: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -15086,7 +15086,7 @@ :E1_0015: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl16 :e__0016: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0016: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -15096,7 +15096,7 @@ :E1_0016: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl17 :e__0017: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0017: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -15106,7 +15106,7 @@ :E1_0017: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl18 :e__0018: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0018: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -15116,7 +15116,7 @@ :E1_0018: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl19 :e__0019: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0019: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -15126,7 +15126,7 @@ :E1_0019: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl20 :e__0020: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0020: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -15136,7 +15136,7 @@ :E1_0020: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl21 :e__0021: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0021: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -15146,7 +15146,7 @@ :E1_0021: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl22 :e__0022: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0022: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -15156,7 +15156,7 @@ :E1_0022: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl23 :e__0023: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0023: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -15166,7 +15166,7 @@ :E1_0023: E( 1)= -0.3432 APW+lo - ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 + ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cl24 :e__0024: OVERALL ENERGY PARAMETER IS -0.3432 OVERALL BASIS SET ON ATOM IS LAPW :E0_0024: E( 0)= -1.0690 E(BOTTOM)= -1.520 E(TOP)= -0.618 @@ -15177,7 +15177,7 @@ APW+lo K= 0.25000 0.25000 0.25000 1 -:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: +:RKM : MATRIX SIZE 4099LOs: 416 RKM= 6.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.7377031 -3.7372284 -3.7372200 -3.7372119 -3.7372090 :EIG00006: -3.7372051 -3.7372012 -3.7371644 -3.7371536 -3.7371444 @@ -15189,7 +15189,7 @@ :EIG00036: -1.6742814 -1.6741145 -1.6741106 -1.6740835 -1.6740219 :EIG00041: -1.6739995 -1.6739992 -1.6739960 -1.6739798 -1.6739524 :EIG00046: -1.6739293 -1.6738925 -1.6738631 -1.6738429 -1.6738351 - + :EIG00051: -1.6737983 -1.6737913 -1.6737887 -1.6737605 -1.6737563 :EIG00056: -1.6737543 -1.6737406 -1.6737356 -1.6736972 -1.6736882 :EIG00061: -1.6734576 -1.6734531 -1.6734164 -1.6733828 -1.6733806 @@ -15200,7 +15200,7 @@ :EIG00086: -1.6730627 -1.6730537 -1.6730505 -1.6730267 -1.6730070 :EIG00091: -1.6729944 -1.6729855 -1.6729793 -1.6729646 -1.6729486 :EIG00096: -1.6729381 -1.6729224 -1.6729132 -1.6729035 -1.6729005 - + :EIG00101: -1.6728851 -1.6728616 -1.6728593 -1.6728508 -1.6728425 :EIG00106: -1.6728375 -1.6728338 -1.6728233 -1.6728157 -1.6728106 :EIG00111: -1.6728014 -1.6727752 -1.6727634 -1.6727631 -1.6727609 @@ -15211,7 +15211,7 @@ :EIG00136: -1.0475641 -1.0472395 -1.0472209 -1.0471966 -1.0445136 :EIG00141: -1.0444671 -1.0444537 -1.0444536 -1.0444395 -1.0444042 :EIG00146: -1.0436231 -1.0436162 -1.0435997 -1.0416593 -1.0416390 - + :EIG00151: -1.0416093 -1.0412400 -1.0412335 -1.0412238 -1.0404903 :EIG00156: -1.0404492 -1.0404445 -1.0404435 -1.0404397 -1.0403795 :EIG00161: -0.2677542 -0.2677500 -0.2677399 -0.2600565 -0.2512558 @@ -15222,7 +15222,7 @@ :EIG00186: -0.2334448 -0.2334427 -0.2334401 -0.2108003 -0.2107940 :EIG00191: -0.2107630 -0.2107621 -0.2107298 -0.2107274 -0.2067323 :EIG00196: -0.2067056 -0.2066795 -0.2053028 -0.2052864 -0.2052700 - + :EIG00201: -0.1914612 -0.1914388 -0.1914198 -0.1884369 -0.1884028 :EIG00206: -0.1883806 -0.1883796 -0.1883561 -0.1883212 -0.1813360 :EIG00211: -0.1813205 -0.1813035 -0.1813033 -0.1812857 -0.1812727 @@ -15233,7 +15233,7 @@ :EIG00236: -0.1654445 -0.1654110 -0.1654108 -0.1653724 -0.1653655 :EIG00241: -0.1623685 -0.1623684 -0.1623667 -0.1561337 -0.1561328 :EIG00246: -0.1545348 -0.1545188 -0.1545038 -0.1538397 -0.1537976 - + :EIG00251: -0.1537554 -0.1516768 -0.1516613 -0.1516456 -0.1432247 :EIG00256: -0.1432244 0.2633348 0.3358190 0.3358947 0.3359696 :EIG00261: 0.3814098 0.3818707 0.3819374 0.3820164 0.4178974 @@ -15244,7 +15244,7 @@ :EIG00286: 0.4835507 0.4836521 0.4836651 0.4836757 0.4836890 :EIG00291: 0.4837921 0.5115272 0.5115523 0.5115819 0.5288444 :EIG00296: 0.5288530 0.5289549 0.5289595 0.5290588 0.5290681 - + :EIG00301: 0.5469912 0.5470457 0.5470992 0.5566520 0.5566954 :EIG00306: 0.5567704 0.5567780 0.5568499 0.5568949 0.5727103 :EIG00311: 0.5727558 0.5728135 0.5753466 0.5753790 0.5754013 @@ -15255,7 +15255,7 @@ :EIG00336: 0.6123297 0.6123434 0.6330702 0.6330942 0.6331137 :EIG00341: 0.6333779 0.6507974 0.6508412 0.6508450 0.6512271 :EIG00346: 0.6512307 0.6512586 0.6694193 0.6694224 0.6793230 - + :EIG00351: 0.6793394 0.6793615 0.6829015 0.6829050 0.6829218 :EIG00356: 0.6864343 0.6864383 0.7026624 0.7026804 0.7026940 :EIG00361: 0.7174340 0.7174362 0.7174369 0.7268871 0.7269610 @@ -15266,7 +15266,7 @@ :EIG00386: 0.7942111 0.7942484 0.8080997 0.8081026 0.8325322 :EIG00391: 0.8325974 0.8326642 0.8460868 0.8460945 0.8461091 :EIG00396: 0.8606547 0.8607698 0.8608084 0.8608135 0.8608553 - + :EIG00401: 0.8609726 0.8626351 0.8626627 0.8626839 0.8924255 :EIG00406: 0.8924877 0.8925360 0.8929174 0.8929232 0.8929623 :EIG00411: 0.9048969 0.9049073 0.9049688 0.9049689 0.9050366 @@ -15277,7 +15277,7 @@ :EIG00436: 1.0199509 1.0199679 1.0199904 1.0319372 1.0319928 :EIG00441: 1.0320522 1.0320694 1.0321351 1.0322137 1.0352514 :EIG00446: 1.0352927 1.0353374 1.0364343 1.0364586 1.0364885 - + :EIG00451: 1.0373396 1.0373562 1.0373895 1.0556027 1.0556050 :EIG00456: 1.0556086 1.0612140 1.0612335 1.0612952 1.0612993 :EIG00461: 1.0613623 1.0613786 1.0701234 1.0701240 1.0701400 @@ -15288,7 +15288,7 @@ :EIG00486: 1.1319034 1.1319054 1.1494355 1.1494689 1.1495005 :EIG00491: 1.1495067 1.1495398 1.1495803 1.1648021 1.1648042 :EIG00496: 1.1768424 1.1769186 1.1769811 1.1815397 1.1816190 - + :EIG00501: 1.1816887 1.1816896 1.1817606 1.1818463 1.1999980 :EIG00506: 1.2000482 1.2000984 1.2051177 1.2051592 1.2052026 :EIG00511: 1.2150298 1.2161289 1.2161379 1.2161419 1.2182257 @@ -15299,7 +15299,7 @@ :EIG00536: 1.2670728 1.2671023 1.2671655 1.2671657 1.2672318 :EIG00541: 1.2672631 1.2694481 1.2694515 1.2737242 1.2737578 :EIG00546: 1.2737911 1.2764903 1.2765196 1.2765247 1.2867129 - + :EIG00551: 1.2867845 1.2868599 1.3000047 1.3000628 1.3001270 :EIG00556: 1.3375667 1.3376689 1.3376846 1.3376857 1.3377054 :EIG00561: 1.3378200 1.3435216 1.3435282 1.3435742 1.3435801 @@ -15310,7 +15310,7 @@ :EIG00586: 1.4096497 1.4097073 1.4097637 1.4156873 1.4157483 :EIG00591: 1.4158112 1.4225215 1.4225422 1.4225948 1.4388859 :EIG00596: 1.4388944 1.4388961 1.4544689 1.4545216 1.4545421 - + :EIG00601: 1.4580361 1.4580398 1.4580445 1.4636156 1.4636356 :EIG00606: 1.4637250 1.4637305 1.4637890 1.4638341 1.4655611 :EIG00611: 1.4656564 1.4657442 1.4727399 1.4727429 1.4757226 @@ -15321,7 +15321,7 @@ :EIG00636: 1.5597481 1.5597507 1.5598084 1.5598791 1.5662469 :EIG00641: 1.5662547 1.5662913 1.5985892 1.6061976 1.6062380 :EIG00646: 1.6062893 1.6197764 1.6198376 1.6198773 1.6198797 - + :EIG00651: 1.6199274 1.6199824 1.6319343 1.6319741 1.6319849 :EIG00656: 1.6343482 1.6344174 1.6344769 1.6442352 1.6443377 :EIG00661: 1.6443755 1.6443868 1.6444218 1.6445293 1.6484353 @@ -15332,7 +15332,7 @@ :EIG00686: 1.7093829 1.7094440 1.7094762 1.7108774 1.7109502 :EIG00691: 1.7110148 1.7142150 1.7142288 1.7142624 1.7206531 :EIG00696: 1.7206713 1.7206860 1.7398462 1.7399247 1.7400062 - + :EIG00701: 1.7659493 1.7660131 1.7660795 1.7742889 1.7742910 :EIG00706: 1.7743062 1.8064406 1.8064570 1.8065054 1.8065134 :EIG00711: 1.8065525 1.8065713 1.8101319 1.8101405 1.8101453 @@ -15343,7 +15343,7 @@ :EIG00736: 1.8422783 1.8422887 1.8422956 1.8555403 1.8556018 :EIG00741: 1.8556269 1.8556383 1.8556636 1.8557200 1.8671063 :EIG00746: 1.8671518 1.8671765 1.8895440 1.8895613 1.8895862 - + :EIG00751: 1.8952223 1.8952474 1.8952865 1.8952865 1.8953313 :EIG00756: 1.8953514 1.9121498 1.9121521 1.9121541 1.9219852 :EIG00761: 1.9219905 1.9219941 1.9230681 1.9230706 1.9230736 @@ -15354,7 +15354,7 @@ :EIG00786: 1.9651335 1.9651509 1.9652306 1.9652388 1.9653038 :EIG00791: 1.9653385 1.9718036 1.9903340 1.9903765 1.9904173 :EIG00796: 1.9959181 1.9959767 1.9960169 1.9974768 1.9975532 - + :EIG00801: 1.9975789 2.0318410 2.0319400 2.0320365 2.0511390 :EIG00806: 2.0660134 2.0660479 2.0660936 2.0732898 2.0733096 :EIG00811: 2.0733657 2.0733732 2.0734187 2.0734681 2.0735480 @@ -15365,7 +15365,7 @@ :EIG00836: 2.1124646 2.1125027 2.1125390 2.1144390 2.1203251 :EIG00841: 2.1203855 2.1204296 2.1204363 2.1204763 2.1205053 :EIG00846: 2.1219165 2.1219835 2.1220890 2.1343824 2.1343867 - + :EIG00851: 2.1599384 2.1600007 2.1600168 2.1600249 2.1600418 :EIG00856: 2.1601042 2.1623559 2.1623845 2.1624387 2.1725917 :EIG00861: 2.1726927 2.1727119 2.1727955 2.1728752 2.1817300 @@ -15376,7 +15376,7 @@ :EIG00886: 2.2408144 2.2408668 2.2408966 2.2408993 2.2409267 :EIG00891: 2.2409806 2.2482283 2.2482612 2.2483011 2.2601783 :EIG00896: 2.2602347 2.2602896 2.2679451 2.2679464 2.2679559 - + :EIG00901: 2.2729777 2.2730202 2.2732128 2.2732705 2.2733525 :EIG00906: 2.2825494 2.2826100 2.2826686 2.2910191 2.2965867 :EIG00911: 2.2966072 2.2966488 2.2966502 2.2966894 2.2967173 @@ -15387,7 +15387,7 @@ :EIG00936: 2.3757196 2.3775786 2.3787230 2.3787737 2.3788233 :EIG00941: 2.3847536 2.3847953 2.3848331 2.3871047 2.3871154 :EIG00946: 2.3871254 2.3972416 2.3972450 2.3972528 2.4000514 - + :EIG00951: 2.4001955 2.4002969 2.4052382 2.4052661 2.4052980 :EIG00956: 2.4053015 2.4053395 2.4053689 2.4150140 2.4150141 :EIG00961: 2.4150269 2.4219219 2.4219280 2.4237787 2.4237931 @@ -15398,7 +15398,7 @@ :EIG00986: 2.4695457 2.4695918 2.4829386 2.4829498 2.4829654 :EIG00991: 2.4854833 2.4855131 2.4855300 2.4855382 2.4855568 :EIG00996: 2.4855839 2.4888337 2.4888538 2.4888735 2.4888756 - + :EIG01001: 2.4889005 2.4889099 2.4907450 2.4958714 2.4958938 :EIG01006: 2.4959245 2.4993821 2.4994186 2.4994373 ******************************************************** @@ -15434,18 +15434,18 @@ -:POS001: ATOM -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na1 +:POS001: ATOM -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na1 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 8.164083 -:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.0664 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -15455,18 +15455,18 @@ -:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na2 +:POS002: ATOM -2 POSITION = 0.50000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 11.000 Na2 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA002: TOTAL VALENCE CHARGE INSIDE SPHERE 2 = 8.164073 -:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 2.0683 6.0467 0.0381 0.0086 2.0156 2.0156 2.0156 0.0057 0.0121 0.0025 0.0025 0.0153 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 2.0019 -3.7316 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0664 -0.2367 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 QXX QXY QYY QZZ UP TO R @@ -15476,51 +15476,51 @@ -:POS003: ATOM -3 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na3 +:POS003: ATOM -3 POSITION = 0.00000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na3 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL VALENCE CHARGE INSIDE SPHERE 3 = 8.163249 -:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.0681 6.0464 0.0379 0.0086 2.0152 4.0312 0.0000 0.0151 0.0025 0.0153 0.0049 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0019 -3.7323 5.9709 -1.6729 0.0030 -1.0435 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.0663 -0.2368 0.0756 -0.2039 0.0348 -0.1849 0.0076 -0.1812 :VZZ003: EFG INSIDE SPHERE 3 = 0.016133 UP TO R = 2.50000 -:POS004: ATOM -4 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na4 +:POS004: ATOM -4 POSITION = 0.50000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 11.000 Na4 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA004: TOTAL VALENCE CHARGE INSIDE SPHERE 4 = 8.164962 -:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS004: PARTIAL CHARGES SPHERE = 4 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL004: 2.0686 6.0471 0.0383 0.0087 2.0159 4.0312 0.0000 0.0155 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL004: 2.0019 -3.7311 5.9709 -1.6717 0.0031 -1.0432 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH004: 0.0667 -0.2368 0.0762 -0.2036 0.0352 -0.1846 0.0077 -0.1809 :VZZ004: EFG INSIDE SPHERE 4 = -0.016108 UP TO R = 2.50000 -:POS005: ATOM -5 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na5 +:POS005: ATOM -5 POSITION = 0.00000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na5 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE 5 = 8.164083 -:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS005: PARTIAL CHARGES SPHERE = 5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL005: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL005: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0483 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH005: 0.0665 -0.2369 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1812 VXX VYY VZZ UP TO R @@ -15530,17 +15530,17 @@ -:POS006: ATOM -6 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na6 +:POS006: ATOM -6 POSITION = 0.50000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 11.000 Na6 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE 6 = 8.164096 -:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS006: PARTIAL CHARGES SPHERE = 6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL006: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL006: 2.0019 -3.7316 5.9709 -1.6722 0.0030 -1.0433 0.0009 -1.0481 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH006: 0.0665 -0.2367 0.0759 -0.2037 0.0350 -0.1846 0.0077 -0.1810 VXX VYY VZZ UP TO R @@ -15550,52 +15550,52 @@ -:POS007: ATOM -7 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na7 +:POS007: ATOM -7 POSITION = 0.00000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na7 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA007: TOTAL VALENCE CHARGE INSIDE SPHERE 7 = 8.164089 -:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS007: PARTIAL CHARGES SPHERE = 7 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL007: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL007: 2.0019 -3.7318 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH007: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1848 0.0077 -0.1811 :VZZ007: EFG INSIDE SPHERE 7 = -0.000010 UP TO R = 2.50000 -:POS008: ATOM -8 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na8 +:POS008: ATOM -8 POSITION = 0.50000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 11.000 Na8 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA008: TOTAL VALENCE CHARGE INSIDE SPHERE 8 = 8.164092 -:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS008: PARTIAL CHARGES SPHERE = 8 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL008: 2.0683 6.0468 0.0381 0.0086 2.0156 4.0312 0.0000 0.0153 0.0025 0.0153 0.0050 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL008: 2.0019 -3.7317 5.9709 -1.6723 0.0030 -1.0433 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH008: 0.0665 -0.2368 0.0759 -0.2037 0.0350 -0.1847 0.0077 -0.1810 :VZZ008: EFG INSIDE SPHERE 8 = 0.000417 UP TO R = 2.50000 -:POS009: ATOM -9 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na9 +:POS009: ATOM -9 POSITION = 0.75000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na9 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA009: TOTAL VALENCE CHARGE INSIDE SPHERE 9 = 8.164089 -:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS009: PARTIAL CHARGES SPHERE = 9 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL009: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL009: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH009: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -15605,18 +15605,18 @@ -:POS010: ATOM -10 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 +:POS010: ATOM -10 POSITION = 0.25000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na10 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA010: TOTAL VALENCE CHARGE INSIDE SPHERE 10 = 8.164087 -:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS010: PARTIAL CHARGES SPHERE = 10 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL010: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL010: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH010: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -15626,18 +15626,18 @@ -:POS011: ATOM -11 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 +:POS011: ATOM -11 POSITION = 0.75000 0.00000 0.25000 MULTIPLICITY = 4 ZZ= 11.000 Na11 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA011: TOTAL VALENCE CHARGE INSIDE SPHERE 11 = 8.164088 -:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS011: PARTIAL CHARGES SPHERE = 11 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL011: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL011: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH011: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -15647,18 +15647,18 @@ -:POS012: ATOM -12 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na12 +:POS012: ATOM -12 POSITION = 0.25000 0.00000 0.75000 MULTIPLICITY = 4 ZZ= 11.000 Na12 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA012: TOTAL VALENCE CHARGE INSIDE SPHERE 12 = 8.164089 -:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS012: PARTIAL CHARGES SPHERE = 12 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL012: 2.0683 6.0468 0.0381 0.0086 2.0156 2.0156 2.0156 0.0153 0.0153 0.0025 0.0025 0.0025 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL012: 2.0019 -3.7317 5.9709 -1.6724 0.0030 -1.0434 0.0009 -1.0482 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH012: 0.0665 -0.2368 0.0759 -0.2038 0.0350 -0.1847 0.0077 -0.1811 QXX QXY QYY QZZ UP TO R @@ -15668,51 +15668,51 @@ -:POS013: ATOM -13 POSITION = 0.25093 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl13 +:POS013: ATOM -13 POSITION = 0.25093 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl13 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA013: TOTAL VALENCE CHARGE INSIDE SPHERE 13 = 6.400326 -:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS013: PARTIAL CHARGES SPHERE = 13 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL013: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL013: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH013: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ013: EFG INSIDE SPHERE 13 = -0.000035 UP TO R = 2.50000 -:POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl14 +:POS014: ATOM -14 POSITION = 0.75000 0.25000 0.25000 MULTIPLICITY = 1 ZZ= 17.000 Cl14 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA014: TOTAL VALENCE CHARGE INSIDE SPHERE 14 = 6.400316 -:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS014: PARTIAL CHARGES SPHERE = 14 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL014: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL014: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH014: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ014: EFG INSIDE SPHERE 14 = 0.000513 UP TO R = 2.50000 -:POS015: ATOM -15 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl15 +:POS015: ATOM -15 POSITION = 0.25000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl15 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA015: TOTAL VALENCE CHARGE INSIDE SPHERE 15 = 6.400320 -:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS015: PARTIAL CHARGES SPHERE = 15 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL015: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL015: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH015: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R @@ -15722,17 +15722,17 @@ -:POS016: ATOM -16 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl16 +:POS016: ATOM -16 POSITION = 0.75000 0.75000 0.25000 MULTIPLICITY = 2 ZZ= 17.000 Cl16 LMMAX 16 LM= 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 :CHA016: TOTAL VALENCE CHARGE INSIDE SPHERE 16 = 6.400320 -:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS016: PARTIAL CHARGES SPHERE = 16 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL016: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL016: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH016: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 VXX VYY VZZ UP TO R @@ -15742,52 +15742,52 @@ -:POS017: ATOM -17 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl17 +:POS017: ATOM -17 POSITION = 0.25000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl17 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA017: TOTAL VALENCE CHARGE INSIDE SPHERE 17 = 6.400323 -:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS017: PARTIAL CHARGES SPHERE = 17 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL017: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL017: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH017: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ017: EFG INSIDE SPHERE 17 = -0.000031 UP TO R = 2.50000 -:POS018: ATOM -18 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl18 +:POS018: ATOM -18 POSITION = 0.75000 0.75000 0.75000 MULTIPLICITY = 1 ZZ= 17.000 Cl18 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA018: TOTAL VALENCE CHARGE INSIDE SPHERE 18 = 6.400323 -:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ +:PCS018: PARTIAL CHARGES SPHERE = 18 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL018: 1.8311 4.5642 0.0042 0.0007 1.5214 3.0428 0.0000 0.0008 0.0009 0.0008 0.0017 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL018: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH018: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 :VZZ018: EFG INSIDE SPHERE 18 = -0.000025 UP TO R = 2.50000 -:POS019: ATOM -19 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl19 +:POS019: ATOM -19 POSITION = 0.25000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl19 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA019: TOTAL VALENCE CHARGE INSIDE SPHERE 19 = 6.400319 -:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS019: PARTIAL CHARGES SPHERE = 19 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL019: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL019: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH019: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -15797,18 +15797,18 @@ -:POS020: ATOM -20 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl20 +:POS020: ATOM -20 POSITION = 0.75000 0.00000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl20 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA020: TOTAL VALENCE CHARGE INSIDE SPHERE 20 = 6.400319 -:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS020: PARTIAL CHARGES SPHERE = 20 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL020: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0009 0.0008 0.0009 0.0009 0.0008 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL020: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH020: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2004 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -15818,18 +15818,18 @@ -:POS021: ATOM -21 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 +:POS021: ATOM -21 POSITION = 0.00000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl21 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA021: TOTAL VALENCE CHARGE INSIDE SPHERE 21 = 6.400307 -:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS021: PARTIAL CHARGES SPHERE = 21 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL021: 1.8311 4.5642 0.0042 0.0007 1.5213 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL021: 1.8245 -1.0466 0.0015 -1.6214 0.0006 -1.6975 0.0002 -1.7331 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH021: 0.0066 -0.2234 4.5627 -0.1945 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -15839,18 +15839,18 @@ -:POS022: ATOM -22 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 +:POS022: ATOM -22 POSITION = 0.50000 0.25000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl22 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA022: TOTAL VALENCE CHARGE INSIDE SPHERE 22 = 6.400356 -:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS022: PARTIAL CHARGES SPHERE = 22 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL022: 1.8311 4.5642 0.0042 0.0007 1.5215 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL022: 1.8245 -1.0462 0.0015 -1.6208 0.0006 -1.6971 0.0002 -1.7327 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH022: 0.0066 -0.2234 4.5627 -0.1941 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -15860,18 +15860,18 @@ -:POS023: ATOM -23 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 +:POS023: ATOM -23 POSITION = 0.00000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl23 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA023: TOTAL VALENCE CHARGE INSIDE SPHERE 23 = 6.400333 -:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS023: PARTIAL CHARGES SPHERE = 23 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL023: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL023: 1.8245 -1.0464 0.0015 -1.6211 0.0006 -1.6974 0.0002 -1.7330 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH023: 0.0066 -0.2234 4.5627 -0.1944 0.0036 -0.2004 0.0004 -0.1870 QXX QXY QYY QZZ UP TO R @@ -15881,18 +15881,18 @@ -:POS024: ATOM -24 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 +:POS024: ATOM -24 POSITION = 0.50000 0.75000 0.00000 MULTIPLICITY = 4 ZZ= 17.000 Cl24 LMMAX 28 LM= 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6 :CHA024: TOTAL VALENCE CHARGE INSIDE SPHERE 24 = 6.400333 -:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ +:PCS024: PARTIAL CHARGES SPHERE = 24 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL024: 1.8311 4.5642 0.0042 0.0007 1.5214 1.5214 1.5214 0.0008 0.0008 0.0009 0.0009 0.0009 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL024: 1.8245 -1.0464 0.0015 -1.6210 0.0006 -1.6973 0.0002 -1.7329 - Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi + Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH024: 0.0066 -0.2234 4.5627 -0.1943 0.0036 -0.2003 0.0004 -0.1869 QXX QXY QYY QZZ UP TO R @@ -16183,7 +16183,7 @@ :RTO023: 23 25.473544 0.000000 3536.577555 3562.051100 :RTO024: 24 25.473553 0.000000 3536.577567 3562.051120 Note: symmetry trapping - + CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 45.9387096 :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 @@ -16212,7 +16212,7 @@ :NTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003313 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 896.00000 895.99988 1.00000 - + CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 45.9388343 :OTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 @@ -16241,7 +16241,7 @@ :OTO024: TOTAL CHARGE IN SPHERE 24 = 16.4003313 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 896.00000 896.00000 1.00000 - + CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000 @@ -16270,7 +16270,7 @@ :DIS : CHARGE DISTANCE ( 0.0000000 for atom 2 spin 1) 0.0000000 :BIG check (qbig,qrms,qtot) 0.191D-09 0.204D-09 0.266D-09 - + ****************************************************** * MULTISECANT MIXING VER4 OPTIONS * * Unpredicted Step Limit 0.100000 * @@ -16280,9 +16280,9 @@ * SQRT Multiplicity/Degeneracy * * Max Number of Memory Steps 8 * ****************************************************** - -:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 1.528E-08 % -:CHARG: CLM CHARGE /ATOM 13.53766 DISTAN 1.480E-09 % + +:PLANE: INTERSTITIAL TOTAL 3.54440 DISTAN 1.528E-08 % +:CHARG: CLM CHARGE /ATOM 13.53766 DISTAN 1.480E-09 % :INFO : Dynamic rescale 1.072E+01 1.000E-01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Singular value 6.168E+00 Weight 1.000E+00 Projections -2.125E-10 4.143E-12 @@ -16297,7 +16297,7 @@ :DIRP : |BROYD|= 4.837E-09 |PRATT|= 1.025E-09 ANGLE= 5.7 DEGREES :DIRB : |BROYD|= 6.146E-09 |PRATT|= 1.331E-09 ANGLE= 10.0 DEGREES :MIX : MSR1 REGULARIZATION: 3.50E-04 GREED: 0.177 - + CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 45.9388343 :CTO001: TOTAL CHARGE IN SPHERE 1 = 10.1640828 diff --git a/example/NaCl-wien2k/README b/example/NaCl-wien2k/README index b6573383..4afc10f3 100644 --- a/example/NaCl-wien2k/README +++ b/example/NaCl-wien2k/README @@ -10,4 +10,4 @@ FORCE_SETS is obtained by Phonon analysis is done such as -% phonopy --wien2k -c NaCl.struct -p band.conf +% phonopy --wien2k -c NaCl.struct -p band.conf diff --git a/example/NaCl/FORCE_SETS b/example/NaCl/FORCE_SETS index 319468a0..eb9f19a4 100644 --- a/example/NaCl/FORCE_SETS +++ b/example/NaCl/FORCE_SETS @@ -1,7 +1,7 @@ -64 -2 +64 +2 -1 +1 0.0100000000000000 0.0000000000000000 0.0000000000000000 -0.0180619400 0.0000000000 0.0000000000 0.0030240400 0.0000000000 0.0000000000 @@ -68,7 +68,7 @@ 0.0001936100 0.0000000000 -0.0000011800 -0.0002359000 0.0000000000 -0.0000000900 -33 +33 0.0100000000000000 0.0000000000000000 0.0000000000000000 -0.0000721800 -0.0004247300 -0.0004247300 -0.0000667600 0.0004272300 0.0004272300 diff --git a/example/NaCl/NaCl-band-gv.py b/example/NaCl/NaCl-band-gv.py index 5016a891..339d370c 100644 --- a/example/NaCl/NaCl-band-gv.py +++ b/example/NaCl/NaCl-band-gv.py @@ -1,35 +1,38 @@ +"""Example of band structure and group velocity calculation by NaCl.""" +from typing import List + import numpy as np + import phonopy -def append_band(bands, q_start, q_end): +def _append_band(bands, q_start, q_end): band = [] nq = 51 for i in range(nq): - band.append(np.array(q_start) + - (np.array(q_end) - np.array(q_start)) / (nq - 1) * i) + band.append( + np.array(q_start) + (np.array(q_end) - np.array(q_start)) / (nq - 1) * i + ) bands.append(band) -phonon = phonopy.load(unitcell_filename="POSCAR-unitcell", - born_filename="BORN", - force_sets_filename="FORCE_SETS", - supercell_matrix=[[2, 0, 0], - [0, 2, 0], - [0, 0, 2]], - primitive_matrix=[[0, 0.5, 0.5], - [0.5, 0, 0.5], - [0.5, 0.5, 0]]) +phonon = phonopy.load( + unitcell_filename="POSCAR-unitcell", + born_filename="BORN", + force_sets_filename="FORCE_SETS", + supercell_matrix=[[2, 0, 0], [0, 2, 0], [0, 0, 2]], + primitive_matrix=[[0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]], +) -bands = [] -append_band(bands, [0.0, 0.0, 0.0], [0.5, 0.0, 0.0]) -append_band(bands, [0.5, 0.0, 0.0], [0.5, 0.5, 0.0]) -append_band(bands, [0.5, 0.5, 0.0], [0.0, 0.0, 0.0]) -append_band(bands, [0.0, 0.0, 0.0], [0.5, 0.5, 0.5]) +bands = List[List] +_append_band(bands, [0.0, 0.0, 0.0], [0.5, 0.0, 0.0]) +_append_band(bands, [0.5, 0.0, 0.0], [0.5, 0.5, 0.0]) +_append_band(bands, [0.5, 0.5, 0.0], [0.0, 0.0, 0.0]) +_append_band(bands, [0.0, 0.0, 0.0], [0.5, 0.5, 0.5]) phonon.run_band_structure(bands, with_group_velocities=True) band_dict = phonon.get_band_structure_dict() -frequencies = band_dict['frequencies'] -group_velocities = band_dict['group_velocities'] +frequencies = band_dict["frequencies"] +group_velocities = band_dict["group_velocities"] print(len(frequencies)) print(frequencies[0].shape) print(len(group_velocities)) diff --git a/example/NaCl/NaCl-band.py b/example/NaCl/NaCl-band.py index 5672b035..362f591e 100644 --- a/example/NaCl/NaCl-band.py +++ b/example/NaCl/NaCl-band.py @@ -1,16 +1,16 @@ +"""NaCl band structure calculation example.""" import phonopy from phonopy.phonon.band_structure import get_band_qpoints -phonon = phonopy.load(supercell_matrix=[[2, 0, 0], - [0, 2, 0], - [0, 0, 2]], - primitive_matrix=[[0, 0.5, 0.5], - [0.5, 0, 0.5], - [0.5, 0.5, 0]], - unitcell_filename="POSCAR-unitcell", - force_sets_filename="FORCE_SETS", - born_filename="BORN") +phonon = phonopy.load( + supercell_matrix=[[2, 0, 0], [0, 2, 0], [0, 0, 2]], + primitive_matrix=[[0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]], + unitcell_filename="POSCAR-unitcell", + force_sets_filename="FORCE_SETS", + born_filename="BORN", +) points = get_band_qpoints( - [[[0.5, 0, 0.5], [0, 0, 0], [0.5, 0.5, 0.5], [0.5, 0.25, 0.75]]], 51) -phonon.run_band_structure(points, labels=['X', '$\Gamma$', 'L', 'W']) + [[[0.5, 0, 0.5], [0, 0, 0], [0.5, 0.5, 0.5], [0.5, 0.25, 0.75]]], 51 +) +phonon.run_band_structure(points, labels=["X", r"$\Gamma$", "L", "W"]) phonon.plot_band_structure().show() diff --git a/example/NaCl/NaCl-dynmat.py b/example/NaCl/NaCl-dynmat.py index c62193fc..8a642c8f 100644 --- a/example/NaCl/NaCl-dynmat.py +++ b/example/NaCl/NaCl-dynmat.py @@ -1,35 +1,37 @@ -#!/usr/bin/env python +"""NaCl example to obtain dynamical matrix.""" + +import numpy as np +import yaml import phonopy -import yaml -import numpy as np -phonon = phonopy.load(supercell_matrix=[[2, 0, 0], - [0, 2, 0], - [0, 0, 2]], - primitive_matrix=[[0, 0.5, 0.5], - [0.5, 0, 0.5], - [0.5, 0.5, 0]], - unitcell_filename="POSCAR-unitcell", - force_sets_filename="FORCE_SETS", - born_filename="BORN") +phonon = phonopy.load( + supercell_matrix=[[2, 0, 0], [0, 2, 0], [0, 0, 2]], + primitive_matrix=[[0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]], + unitcell_filename="POSCAR-unitcell", + force_sets_filename="FORCE_SETS", + born_filename="BORN", +) q = [0.1, 0.1, 0.1] dynmat = phonon.get_dynamical_matrix_at_q(q) print(dynmat) phonon.run_qpoints(q, with_dynamical_matrices=True) -print(phonon.get_qpoints_dict()['frequencies'][0]) +print(phonon.get_qpoints_dict()["frequencies"][0]) phonon.write_yaml_qpoints_phonon() data = yaml.load(open("qpoints.yaml"), Loader=yaml.FullLoader) dynmat_from_yaml = [] -dynmat_data = data['phonon'][0]['dynamical_matrix'] +dynmat_data = data["phonon"][0]["dynamical_matrix"] for row in dynmat_data: vals = np.reshape(row, (-1, 2)) dynmat_from_yaml.append(vals[:, 0] + vals[:, 1] * 1j) dynmat_from_yaml = np.array(dynmat_from_yaml) print(dynmat_from_yaml) -eigvals, eigvecs, = np.linalg.eigh(dynmat) +( + eigvals, + eigvecs, +) = np.linalg.eigh(dynmat) frequencies = np.sqrt(np.abs(eigvals.real)) * np.sign(eigvals.real) conversion_factor_to_THz = 15.633302 print(frequencies * conversion_factor_to_THz) diff --git a/example/NaCl/NaCl-gv.py b/example/NaCl/NaCl-gv.py index 337c00e2..6e24d24b 100644 --- a/example/NaCl/NaCl-gv.py +++ b/example/NaCl/NaCl-gv.py @@ -1,23 +1,23 @@ -import numpy as np -import phonopy +"""Group velocity example by NaCl.""" import matplotlib.pyplot as plt +import numpy as np -phonon = phonopy.load(unitcell_filename="POSCAR-unitcell", - born_filename="BORN", - force_sets_filename="FORCE_SETS", - supercell_matrix=[[2, 0, 0], - [0, 2, 0], - [0, 0, 2]], - primitive_matrix=[[0, 0.5, 0.5], - [0.5, 0, 0.5], - [0.5, 0.5, 0]]) +import phonopy + +phonon = phonopy.load( + unitcell_filename="POSCAR-unitcell", + born_filename="BORN", + force_sets_filename="FORCE_SETS", + supercell_matrix=[[2, 0, 0], [0, 2, 0], [0, 0, 2]], + primitive_matrix=[[0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]], +) phonon.run_mesh([31, 31, 31], with_group_velocities=True) phonon_mesh = phonon.get_mesh_dict() -frequencies = phonon_mesh['frequencies'] -group_velocity = phonon_mesh['group_velocities'] +frequencies = phonon_mesh["frequencies"] +group_velocity = phonon_mesh["group_velocities"] gv_norm = np.sqrt((group_velocity ** 2).sum(axis=2)) for i, (f, g) in enumerate(zip(frequencies.T, gv_norm.T)): - plt.plot(f, g, 'o', label=('band%d' % (i + 1))) + plt.plot(f, g, "o", label=("band%d" % (i + 1))) plt.legend() plt.xlabel("Frequency (THz)") plt.ylabel("|group-velocity| (THz.A)") diff --git a/example/NaCl/NaCl-read_write_fc.py b/example/NaCl/NaCl-read_write_fc.py index a5ba476f..b79e6c8a 100644 --- a/example/NaCl/NaCl-read_write_fc.py +++ b/example/NaCl/NaCl-read_write_fc.py @@ -1,20 +1,17 @@ +"""Example to read and write FORCE_CONSTANTS file.""" import phonopy from phonopy.file_IO import parse_FORCE_CONSTANTS, write_FORCE_CONSTANTS -phonon = phonopy.load(supercell_matrix=[[2, 0, 0], - [0, 2, 0], - [0, 0, 2]], - primitive_matrix=[[0, 0.5, 0.5], - [0.5, 0, 0.5], - [0.5, 0.5, 0]], - unitcell_filename="POSCAR-unitcell", - force_sets_filename="FORCE_SETS", - born_filename="BORN") -write_FORCE_CONSTANTS(phonon.get_force_constants(), - filename="FORCE_CONSTANTS") +phonon = phonopy.load( + supercell_matrix=[[2, 0, 0], [0, 2, 0], [0, 0, 2]], + primitive_matrix=[[0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]], + unitcell_filename="POSCAR-unitcell", + force_sets_filename="FORCE_SETS", + born_filename="BORN", +) +write_FORCE_CONSTANTS(phonon.force_constants, filename="FORCE_CONSTANTS") force_constants = parse_FORCE_CONSTANTS() phonon.force_constants = force_constants phonon.symmetrize_force_constants() -write_FORCE_CONSTANTS(phonon.force_constants, - filename="FORCE_CONSTANTS_NEW") +write_FORCE_CONSTANTS(phonon.force_constants, filename="FORCE_CONSTANTS_NEW") diff --git a/example/NaCl/NaCl-yaml.py b/example/NaCl/NaCl-yaml.py index 6f4524be..1c352a37 100644 --- a/example/NaCl/NaCl-yaml.py +++ b/example/NaCl/NaCl-yaml.py @@ -1,16 +1,14 @@ +"""Example to obtain PhonopyYaml instance.""" import phonopy from phonopy.interface.phonopy_yaml import PhonopyYaml -phonon = phonopy.load(supercell_matrix=[[2, 0, 0], - [0, 2, 0], - [0, 0, 2]], - primitive_matrix=[[0, 0.5, 0.5], - [0.5, 0, 0.5], - [0.5, 0.5, 0]], - unitcell_filename="POSCAR-unitcell", - force_sets_filename="FORCE_SETS", - born_filename="BORN") -phpy_yaml = PhonopyYaml(calculator='vasp', - settings={'force_constants': True}) +phonon = phonopy.load( + supercell_matrix=[[2, 0, 0], [0, 2, 0], [0, 0, 2]], + primitive_matrix=[[0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]], + unitcell_filename="POSCAR-unitcell", + force_sets_filename="FORCE_SETS", + born_filename="BORN", +) +phpy_yaml = PhonopyYaml(calculator="vasp", settings={"force_constants": True}) phpy_yaml.set_phonon_info(phonon) print(phpy_yaml) diff --git a/example/NaCl/NaCl.py b/example/NaCl/NaCl.py index 27ee432a..abee9105 100644 --- a/example/NaCl/NaCl.py +++ b/example/NaCl/NaCl.py @@ -1,14 +1,19 @@ -import numpy as np -from phonopy import Phonopy -from phonopy.interface.vasp import read_vasp -from phonopy.file_IO import parse_FORCE_SETS, parse_BORN -from phonopy.structure.atoms import PhonopyAtoms +"""Example of NaCl calculation.""" +from typing import List -def append_band(bands, q_start, q_end): +import numpy as np + +from phonopy import Phonopy +from phonopy.file_IO import parse_BORN, parse_FORCE_SETS +from phonopy.interface.vasp import read_vasp + +# from phonopy.structure.atoms import PhonopyAtoms + + +def _append_band(bands, q_start, q_end): band = [] for i in range(51): - band.append(np.array(q_start) + - (np.array(q_end) - np.array(q_start)) / 50 * i) + band.append(np.array(q_start) + (np.array(q_end) - np.array(q_start)) / 50 * i) bands.append(band) @@ -26,13 +31,11 @@ unitcell = read_vasp("POSCAR-unitcell") # [0, 0.5, 0], # [0, 0, 0.5]]) -phonon = Phonopy(unitcell, - [[2, 0, 0], - [0, 2, 0], - [0, 0, 2]], - primitive_matrix=[[0, 0.5, 0.5], - [0.5, 0, 0.5], - [0.5, 0.5, 0]]) +phonon = Phonopy( + unitcell, + [[2, 0, 0], [0, 2, 0], [0, 0, 2]], + primitive_matrix=[[0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]], +) symmetry = phonon.get_symmetry() print("Space group: %s" % symmetry.get_international_table()) @@ -61,34 +64,34 @@ nac_params = parse_BORN(primitive, filename="BORN") phonon.nac_params = nac_params # BAND = 0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.5 0.0 0.0 0.0 0.0 0.5 0.5 0.5 -bands = [] -append_band(bands, [0.0, 0.0, 0.0], [0.5, 0.0, 0.0]) -append_band(bands, [0.5, 0.0, 0.0], [0.5, 0.5, 0.0]) -append_band(bands, [0.5, 0.5, 0.0], [0.0, 0.0, 0.0]) -append_band(bands, [0.0, 0.0, 0.0], [0.5, 0.5, 0.5]) +bands = List[List] +_append_band(bands, [0.0, 0.0, 0.0], [0.5, 0.0, 0.0]) +_append_band(bands, [0.5, 0.0, 0.0], [0.5, 0.5, 0.0]) +_append_band(bands, [0.5, 0.5, 0.0], [0.0, 0.0, 0.0]) +_append_band(bands, [0.0, 0.0, 0.0], [0.5, 0.5, 0.5]) phonon.set_band_structure(bands) band_dict = phonon.get_band_structure_dict() -q_points = band_dict['qpoints'] -distances = band_dict['distances'] -frequencies = band_dict['frequencies'] -eigvecs = band_dict['eigenvectors'] +q_points = band_dict["qpoints"] +distances = band_dict["distances"] +frequencies = band_dict["frequencies"] +eigvecs = band_dict["eigenvectors"] for q_path, d_path, freq_path in zip(q_points, distances, frequencies): for q, d, freq in zip(q_path, d_path, freq_path): - print(("%10.5f %5.2f %5.2f %5.2f " + (" %7.3f" * len(freq))) - % ((d, q[0], q[1], q[2]) + tuple(freq))) + print( + ("%10.5f %5.2f %5.2f %5.2f " + (" %7.3f" * len(freq))) + % ((d, q[0], q[1], q[2]) + tuple(freq)) + ) phonon.plot_band_structure().show() # Mesh sampling 20x20x20 phonon.run_mesh(mesh=[20, 20, 20]) -phonon.run_thermal_properties(t_step=10, - t_max=1000, - t_min=0) +phonon.run_thermal_properties(t_step=10, t_max=1000, t_min=0) # DOS phonon.run_total_dos(sigma=0.1) dos_dict = phonon.get_total_dos_dict() -for omega, dos in zip(dos_dict['frequency_points'], dos_dict['total_dos']): +for omega, dos in zip(dos_dict["frequency_points"], dos_dict["total_dos"]): print("%15.7f%15.7f" % (omega, dos)) phonon.plot_total_dos().show() @@ -96,21 +99,19 @@ phonon.plot_total_dos().show() tprop_dict = phonon.get_thermal_properties_dict() for t, free_energy, entropy, cv in zip( - tprop_dict['temperatures'], - tprop_dict['free_energy'], - tprop_dict['entropy'], - tprop_dict['heat_capacity']): + tprop_dict["temperatures"], + tprop_dict["free_energy"], + tprop_dict["entropy"], + tprop_dict["heat_capacity"], +): print(("%12.3f " + "%15.7f" * 3) % (t, free_energy, entropy, cv)) phonon.plot_thermal_properties().show() # PDOS -phonon.run_mesh(mesh=[10, 10, 10], - is_mesh_symmetry=False, - with_eigenvectors=True) +phonon.run_mesh(mesh=[10, 10, 10], is_mesh_symmetry=False, with_eigenvectors=True) phonon.run_projected_dos(use_tetrahedron_method=True) pdos_dict = phonon.get_projected_dos_dict() -omegas = pdos_dict['frequency_points'] -pdos = pdos_dict['projected_dos'] +omegas = pdos_dict["frequency_points"] +pdos = pdos_dict["projected_dos"] pdos_indices = [[0], [1]] -phonon.plot_projected_dos(pdos_indices=pdos_indices, - legend=pdos_indices).show() +phonon.plot_projected_dos(pdos_indices=pdos_indices, legend=pdos_indices).show() diff --git a/example/NaCl/POSCAR-unitcell b/example/NaCl/POSCAR-unitcell index e7e01402..b28cd1d7 100644 --- a/example/NaCl/POSCAR-unitcell +++ b/example/NaCl/POSCAR-unitcell @@ -1,5 +1,5 @@ -Na Cl - 1.00000000000000 +Na Cl + 1.00000000000000 5.6903014761756712 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.6903014761756712 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.6903014761756712 diff --git a/example/NaCl/README b/example/NaCl/README index d5256349..8d28700c 100644 --- a/example/NaCl/README +++ b/example/NaCl/README @@ -1,4 +1,4 @@ -NaCl example. Details are presented on the phonopy document at http://phonopy.github.io/phonopy/examples.html. Shortly the usage is shown here, too. +NaCl example. Details are presented on the phonopy document at http://phonopy.github.io/phonopy/examples.html. Shortly the usage is shown here, too. The supercells with displacements were created by diff --git a/example/NaCl/disp.yaml b/example/NaCl/disp.yaml index 39b93d21..eb7176e6 100644 --- a/example/NaCl/disp.yaml +++ b/example/NaCl/disp.yaml @@ -206,4 +206,4 @@ points: mass: 35.453000 - symbol: Cl # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] - mass: 35.453000 \ No newline at end of file + mass: 35.453000 diff --git a/example/Si-CRYSTAL/README b/example/Si-CRYSTAL/README index 57237503..779b808f 100644 --- a/example/Si-CRYSTAL/README +++ b/example/Si-CRYSTAL/README @@ -24,4 +24,3 @@ for the CRYSTAL interface, so, the -c crystal.o parameter is not needed Create a formatted plot (here band.yaml is in cm^{-1) units): phonopy-bandplot --fmin=0 --line --ylabel="Frequency (cm\$^{-1}\$)" --band-labels="`grep BAND_LABELS band.conf | cut -d= -f2-`" -o dispersion.pdf - diff --git a/example/Si-CRYSTAL/crystal.o b/example/Si-CRYSTAL/crystal.o index 2df9135e..aca84c81 100644 --- a/example/Si-CRYSTAL/crystal.o +++ b/example/Si-CRYSTAL/crystal.o @@ -74,7 +74,7 @@ ENDCreating temporary directory /chemtemp/CRY_7230 on node compute-0-0.local PROCESS 1 OF 12 WORKING PROCESS 5 OF 12 WORKING - + ******************************************************************************* * * * CRYSTAL17 * @@ -119,14 +119,14 @@ ENDCreating temporary directory /chemtemp/CRY_7230 on node compute-0-0.local * * ******************************************************************************* EEEEEEEEEE STARTING DATE 10 06 2018 TIME 13:26:52.3 - si_cF8_alpha at PBE0/SVP level of theory + si_cF8_alpha at PBE0/SVP level of theory CRYSTAL CALCULATION (INPUT ACCORDING TO THE INTERNATIONAL TABLES FOR X-RAY CRYSTALLOGRAPHY) - CRYSTAL FAMILY : CUBIC - CRYSTAL CLASS (GROTH - 1921) : CUBIC HEXAKISOCTAHEDRAL + CRYSTAL FAMILY : CUBIC + CRYSTAL CLASS (GROTH - 1921) : CUBIC HEXAKISOCTAHEDRAL - SPACE GROUP (CENTROSYMMETRIC) : F D 3 M + SPACE GROUP (CENTROSYMMETRIC) : F D 3 M LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - CONVENTIONAL CELL A B C ALPHA BETA GAMMA @@ -159,7 +159,7 @@ ENDCreating temporary directory /chemtemp/CRY_7230 on node compute-0-0.local NUMBER OF SYMMETRY OPERATORS : 48 ******************************************************************************* - * GEOMETRY EDITING - INPUT COORDINATES ARE GIVEN IN ANGSTROM + * GEOMETRY EDITING - INPUT COORDINATES ARE GIVEN IN ANGSTROM ******************************************************************************* GEOMETRY NOW FULLY CONSISTENT WITH THE GROUP @@ -179,11 +179,11 @@ ENDCreating temporary directory /chemtemp/CRY_7230 on node compute-0-0.local ******************************************************************************* LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM PRIMITIVE CELL - CENTRING CODE 5/0 VOLUME= 40.446798 - DENSITY 2.297 g/cm^3 - A B C ALPHA BETA GAMMA + A B C ALPHA BETA GAMMA 3.85300625 3.85300625 3.85300625 60.000000 60.000000 60.000000 ******************************************************************************* ATOMS IN THE ASYMMETRIC UNIT 1 - ATOMS IN THE UNIT CELL: 2 - ATOM X/A Y/B Z/C + ATOM X/A Y/B Z/C ******************************************************************************* 1 T 14 SI 1.250000000000E-01 1.250000000000E-01 1.250000000000E-01 2 F 14 SI -1.250000000000E-01 -1.250000000000E-01 -1.250000000000E-01 @@ -193,11 +193,11 @@ ENDCreating temporary directory /chemtemp/CRY_7230 on node compute-0-0.local ******************************************************************************* CRYSTALLOGRAPHIC CELL (VOLUME= 161.78719119) - A B C ALPHA BETA GAMMA + A B C ALPHA BETA GAMMA 5.44897370 5.44897370 5.44897370 90.000000 90.000000 90.000000 COORDINATES IN THE CRYSTALLOGRAPHIC CELL - ATOM X/A Y/B Z/C + ATOM X/A Y/B Z/C ******************************************************************************* 1 T 14 SI 1.250000000000E-01 1.250000000000E-01 1.250000000000E-01 2 F 14 SI -1.250000000000E-01 -1.250000000000E-01 -1.250000000000E-01 @@ -276,29 +276,29 @@ ENDCreating temporary directory /chemtemp/CRY_7230 on node compute-0-0.local ATOM X(AU) Y(AU) Z(AU) N. TYPE EXPONENT S COEF P COEF D/F/G COEF ******************************************************************************* 1 SI 1.287 1.287 1.287 - 1 S + 1 S 6.904E+03 1.337E-03 0.000E+00 0.000E+00 1.038E+03 9.997E-03 0.000E+00 0.000E+00 2.359E+02 4.491E-02 0.000E+00 0.000E+00 6.607E+01 1.146E-01 0.000E+00 0.000E+00 2.025E+01 1.028E-01 0.000E+00 0.000E+00 - 2 S + 2 S 3.435E+01 7.084E-02 0.000E+00 0.000E+00 3.637E+00-4.303E-01 0.000E+00 0.000E+00 1.400E+00-4.138E-01 0.000E+00 0.000E+00 - 3 S + 3 S 2.594E-01 1.000E+00 0.000E+00 0.000E+00 - 4- 7 SP + 4- 7 SP 1.200E-01 1.000E+00 1.000E+00 0.000E+00 - 8- 10 P + 8- 10 P 1.798E+02 0.000E+00 6.192E-03 0.000E+00 4.191E+01 0.000E+00 4.340E-02 0.000E+00 1.296E+01 0.000E+00 1.563E-01 0.000E+00 4.438E+00 0.000E+00 2.942E-01 0.000E+00 1.546E+00 0.000E+00 2.354E-01 0.000E+00 - 11- 13 P + 11- 13 P 4.098E-01 0.000E+00 1.000E+00 0.000E+00 - 14- 18 D + 14- 18 D 3.500E-01 0.000E+00 0.000E+00 1.000E+00 2 SI -1.287 -1.287 -1.287 INFORMATION **** SET_MPP **** PCRYSTAL CALCULATION @@ -353,7 +353,7 @@ ENDCreating temporary directory /chemtemp/CRY_7230 on node compute-0-0.local 25-C( 4 3 1) 26-C( 5 3 1) 27-C( 6 3 1) 28-C( 5 4 1) 29-C( 6 4 2) - DIRECT LATTICE VECTORS COMPON. (A.U.) RECIP. LATTICE VECTORS COMPON. (A.U.) + DIRECT LATTICE VECTORS COMPON. (A.U.) RECIP. LATTICE VECTORS COMPON. (A.U.) X Y Z X Y Z 0.0000000 5.1485340 5.1485340 -0.6101917 0.6101917 0.6101917 5.1485340 0.0000000 5.1485340 0.6101917 -0.6101917 0.6101917 @@ -440,7 +440,7 @@ ENDCreating temporary directory /chemtemp/CRY_7230 on node compute-0-0.local - ATOMS ISOTOPIC MASS (AMU) FOR FREQUENCY CALCULATION + ATOMS ISOTOPIC MASS (AMU) FOR FREQUENCY CALCULATION 1 SI 27.9769 2 SI 27.9769 @@ -448,10 +448,10 @@ ENDCreating temporary directory /chemtemp/CRY_7230 on node compute-0-0.local GENERATING FREQUENCIES. IN PRINCIPLE 3N+1 SCF + GRADIENT CALCULATIONS ARE REQUIRED; FOR EACH OF THEM THE REMAINING POINT SYMMETRY IS INDICATED. - POINT SYMMETRY PERMITS TO GENERATE GRADIENTS FOR DISPLACEMENT B + POINT SYMMETRY PERMITS TO GENERATE GRADIENTS FOR DISPLACEMENT B STARTING FROM THE GRADIENT GENERATED BY DISPLACEMENT A. - N LABEL SYMBOL DISPLACEMENT SYM. + N LABEL SYMBOL DISPLACEMENT SYM. 1 EQUILIBRIUM GEOMETRY 48 @@ -512,7 +512,7 @@ ENDCreating temporary directory /chemtemp/CRY_7230 on node compute-0-0.local TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_CALC TELAPSE 0.17 TCPU 0.12 ******************************************************************************* - si_cF8_alpha at PBE0/SVP level of theory + si_cF8_alpha at PBE0/SVP level of theory CRYSTAL - SCF - TYPE OF CALCULATION : RESTRICTED CLOSED SHELL ******************************************************************************* @@ -731,7 +731,7 @@ ENDCreating temporary directory /chemtemp/CRY_7230 on node compute-0-0.local (2) ONLY RELEVANT CLASSES ARE CONSIDERED IN THE CHARACTER TABLE (3) SYMBOLS MAY NOT FULLY COINCIDE WITH THOSE FROM TEXT BOOKS.] - (P, D, RP, RD, STAND FOR PAIRING, DOUBLING, REAL PAIRING AND REAL DOUBLING + (P, D, RP, RD, STAND FOR PAIRING, DOUBLING, REAL PAIRING AND REAL DOUBLING OF THE IRREPS (SEE MANUAL)) CLASS | GROUP OPERATORS (SEE SYMMOPS KEYWORD) @@ -752,7 +752,7 @@ ENDCreating temporary directory /chemtemp/CRY_7230 on node compute-0-0.local ------------------------------------------------------------------------------- F2g | 3.00 -1.00 0.00 1.00 -1.00 3.00 -1.00 0.00 1.00 -1.00 F1u | 3.00 -1.00 0.00 -1.00 1.00 -3.00 1.00 0.00 1.00 -1.00 - + F2g-(3, 1); F1u-(3, 1); @@ -849,4 +849,4 @@ SCF wavefunction fort.9 saved as /home/antti/work/crypho/dev-examples/Si-CRYSTAL FREQCALC RESTART data FREQINFO.DAT saved as /home/antti/work/crypho/dev-examples/Si-CRYSTAL-new/fq/crystal.freqinfo Additional FREQCALC RESTART data fort.13 saved as /home/antti/work/crypho/dev-examples/Si-CRYSTAL-new/fq/crystal.f13 Temporary directory /chemtemp/CRY_7230 removed from node compute-0-0.local -Date: 2018-06-10 13:28:41 \ No newline at end of file +Date: 2018-06-10 13:28:41 diff --git a/example/Si-CRYSTAL/supercell-001.o b/example/Si-CRYSTAL/supercell-001.o index 40279791..e844391d 100644 --- a/example/Si-CRYSTAL/supercell-001.o +++ b/example/Si-CRYSTAL/supercell-001.o @@ -78,7 +78,7 @@ sent 65103813 bytes received 75 bytes 43402592.00 bytes/sec total size is 65095618 speedup is 1.00 72 PROCESSORS WORKING - + ******************************************************************************* * * * CRYSTAL17 * @@ -123,10 +123,10 @@ total size is 65095618 speedup is 1.00 * * ******************************************************************************* EEEEEEEEEE STARTING DATE 10 06 2018 TIME 13:45:05.6 - Created by Phonopy CRYSTAL interface + Created by Phonopy CRYSTAL interface GEOMETRY INPUT FROM EXTERNAL FILE (FORTRAN UNIT 34) - 3D - CRYSTAL + 3D - CRYSTAL ******************************************************************************* LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - PRIMITIVE CELL @@ -271,11 +271,11 @@ total size is 65095618 speedup is 1.00 ******************************************************************************* LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM PRIMITIVE CELL - CENTRING CODE 1/0 VOLUME= 2588.595059 - DENSITY 2.297 g/cm^3 - A B C ALPHA BETA GAMMA + A B C ALPHA BETA GAMMA 15.41202502 15.41202502 15.41202502 60.000000 60.000000 60.000000 ******************************************************************************* ATOMS IN THE ASYMMETRIC UNIT 128 - ATOMS IN THE UNIT CELL: 128 - ATOM X/A Y/B Z/C + ATOM X/A Y/B Z/C ******************************************************************************* 1 T 14 SI 3.189884400268E-02 3.125000000000E-02 3.125000000000E-02 2 T 14 SI 2.812500000000E-01 3.125000000000E-02 3.125000000000E-02 @@ -408,7 +408,7 @@ total size is 65095618 speedup is 1.00 T = ATOM BELONGING TO THE ASYMMETRIC UNIT ******************************************************************************* - * GEOMETRY EDITING - INPUT COORDINATES ARE GIVEN IN ANGSTROM + * GEOMETRY EDITING - INPUT COORDINATES ARE GIVEN IN ANGSTROM ******************************************************************************* GCALCO - MAX INDICES DIRECT LATTICE VECTOR 14 14 14 @@ -419,11 +419,11 @@ total size is 65095618 speedup is 1.00 ******************************************************************************* LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM PRIMITIVE CELL - CENTRING CODE 1/0 VOLUME= 2588.595059 - DENSITY 2.297 g/cm^3 - A B C ALPHA BETA GAMMA + A B C ALPHA BETA GAMMA 15.41202502 15.41202502 15.41202502 60.000000 60.000000 60.000000 ******************************************************************************* ATOMS IN THE ASYMMETRIC UNIT 128 - ATOMS IN THE UNIT CELL: 128 - ATOM X/A Y/B Z/C + ATOM X/A Y/B Z/C ******************************************************************************* 1 T 14 SI 3.189884400268E-02 3.125000000000E-02 3.125000000000E-02 2 T 14 SI 2.812500000000E-01 3.125000000000E-02 3.125000000000E-02 @@ -707,29 +707,29 @@ total size is 65095618 speedup is 1.00 ATOM X(AU) Y(AU) Z(AU) N. TYPE EXPONENT S COEF P COEF D/F/G COEF ******************************************************************************* 1 SI 1.287 1.300 1.300 - 1 S + 1 S 6.904E+03 1.337E-03 0.000E+00 0.000E+00 1.038E+03 9.997E-03 0.000E+00 0.000E+00 2.359E+02 4.491E-02 0.000E+00 0.000E+00 6.607E+01 1.146E-01 0.000E+00 0.000E+00 2.025E+01 1.028E-01 0.000E+00 0.000E+00 - 2 S + 2 S 3.435E+01 7.084E-02 0.000E+00 0.000E+00 3.637E+00-4.303E-01 0.000E+00 0.000E+00 1.400E+00-4.138E-01 0.000E+00 0.000E+00 - 3 S + 3 S 2.594E-01 1.000E+00 0.000E+00 0.000E+00 - 4- 7 SP + 4- 7 SP 1.200E-01 1.000E+00 1.000E+00 0.000E+00 - 8- 10 P + 8- 10 P 1.798E+02 0.000E+00 6.192E-03 0.000E+00 4.191E+01 0.000E+00 4.340E-02 0.000E+00 1.296E+01 0.000E+00 1.563E-01 0.000E+00 4.438E+00 0.000E+00 2.942E-01 0.000E+00 1.546E+00 0.000E+00 2.354E-01 0.000E+00 - 11- 13 P + 11- 13 P 4.098E-01 0.000E+00 1.000E+00 0.000E+00 - 14- 18 D + 14- 18 D 3.500E-01 0.000E+00 0.000E+00 1.000E+00 2 SI 1.287 6.436 6.436 3 SI 1.287 11.584 11.584 @@ -912,7 +912,7 @@ total size is 65095618 speedup is 1.00 *** K POINTS COORDINATES (OBLIQUE COORDINATES IN UNITS OF IS = 1) 1-R( 0 0 0) - DIRECT LATTICE VECTORS COMPON. (A.U.) RECIP. LATTICE VECTORS COMPON. (A.U.) + DIRECT LATTICE VECTORS COMPON. (A.U.) RECIP. LATTICE VECTORS COMPON. (A.U.) X Y Z X Y Z 0.0000000 20.5941360 20.5941360 -0.1525479 0.1525479 0.1525479 20.5941360 0.0000000 20.5941360 0.1525479 -0.1525479 0.1525479 @@ -3746,7 +3746,7 @@ total size is 65095618 speedup is 1.00 EEEEEEEEEE INT_CALC TERMINATION DATE 10 06 2018 TIME 13:45:11.4 ******************************************************************************* - Created by Phonopy CRYSTAL interface + Created by Phonopy CRYSTAL interface CRYSTAL - SCF - TYPE OF CALCULATION : RESTRICTED CLOSED SHELL ******************************************************************************* @@ -3890,7 +3890,7 @@ total size is 65095618 speedup is 1.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 526.91 TCPU 525.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 526.91 TCPU 525.25 DIIS TEST: 0.44013E-01 AT SCF CYCLE 2 - DIIS ACTIVE - HISTORY: 2 CYCLES - MAXIMUM MEMORY OCCUPIED BY DIIS: 1.467 Mb PER CORE + MAXIMUM MEMORY OCCUPIED BY DIIS: 1.467 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 527.21 TCPU 525.56 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 527.98 TCPU 526.32 INSULATING STATE @@ -3935,7 +3935,7 @@ total size is 65095618 speedup is 1.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 704.61 TCPU 702.72 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 704.61 TCPU 702.72 DIIS TEST: 0.25168E-03 AT SCF CYCLE 3 - DIIS ACTIVE - HISTORY: 3 CYCLES - MAXIMUM MEMORY OCCUPIED BY DIIS: 2.200 Mb PER CORE + MAXIMUM MEMORY OCCUPIED BY DIIS: 2.200 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 704.90 TCPU 703.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 705.70 TCPU 703.80 INSULATING STATE @@ -3980,7 +3980,7 @@ total size is 65095618 speedup is 1.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 882.15 TCPU 880.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 882.15 TCPU 880.02 DIIS TEST: 0.73801E-03 AT SCF CYCLE 4 - DIIS ACTIVE - HISTORY: 4 CYCLES - MAXIMUM MEMORY OCCUPIED BY DIIS: 2.934 Mb PER CORE + MAXIMUM MEMORY OCCUPIED BY DIIS: 2.934 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 882.43 TCPU 880.30 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 883.23 TCPU 881.11 INSULATING STATE @@ -4025,7 +4025,7 @@ total size is 65095618 speedup is 1.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 1060.00 TCPU 1057.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 1060.00 TCPU 1057.62 DIIS TEST: 0.71628E-05 AT SCF CYCLE 5 - DIIS ACTIVE - HISTORY: 5 CYCLES - MAXIMUM MEMORY OCCUPIED BY DIIS: 3.667 Mb PER CORE + MAXIMUM MEMORY OCCUPIED BY DIIS: 3.667 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 1060.29 TCPU 1057.91 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 1061.08 TCPU 1058.70 INSULATING STATE @@ -4070,7 +4070,7 @@ total size is 65095618 speedup is 1.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 1237.26 TCPU 1234.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 1237.26 TCPU 1234.65 DIIS TEST: 0.18351E-05 AT SCF CYCLE 6 - DIIS ACTIVE - HISTORY: 6 CYCLES - MAXIMUM MEMORY OCCUPIED BY DIIS: 4.400 Mb PER CORE + MAXIMUM MEMORY OCCUPIED BY DIIS: 4.400 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 1237.55 TCPU 1234.95 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 1238.35 TCPU 1235.74 INSULATING STATE @@ -4115,7 +4115,7 @@ total size is 65095618 speedup is 1.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 1414.65 TCPU 1411.81 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 1414.65 TCPU 1411.81 DIIS TEST: 0.18141E-06 AT SCF CYCLE 7 - DIIS ACTIVE - HISTORY: 7 CYCLES - MAXIMUM MEMORY OCCUPIED BY DIIS: 5.134 Mb PER CORE + MAXIMUM MEMORY OCCUPIED BY DIIS: 5.134 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 1414.94 TCPU 1412.10 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 1415.72 TCPU 1412.88 INSULATING STATE @@ -4160,7 +4160,7 @@ total size is 65095618 speedup is 1.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 1592.44 TCPU 1589.36 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 1592.44 TCPU 1589.36 DIIS TEST: 0.37229E-07 AT SCF CYCLE 8 - DIIS ACTIVE - HISTORY: 8 CYCLES - MAXIMUM MEMORY OCCUPIED BY DIIS: 5.867 Mb PER CORE + MAXIMUM MEMORY OCCUPIED BY DIIS: 5.867 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 1592.74 TCPU 1589.65 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 1593.55 TCPU 1590.46 INSULATING STATE @@ -4205,7 +4205,7 @@ total size is 65095618 speedup is 1.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 1770.07 TCPU 1766.76 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 1770.07 TCPU 1766.76 DIIS TEST: 0.69304E-08 AT SCF CYCLE 9 - DIIS ACTIVE - HISTORY: 9 CYCLES - MAXIMUM MEMORY OCCUPIED BY DIIS: 6.601 Mb PER CORE + MAXIMUM MEMORY OCCUPIED BY DIIS: 6.601 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 1770.38 TCPU 1767.06 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 1771.15 TCPU 1767.83 INSULATING STATE @@ -4250,7 +4250,7 @@ total size is 65095618 speedup is 1.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 1948.07 TCPU 1944.52 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 1948.07 TCPU 1944.52 DIIS TEST: 0.56863E-09 AT SCF CYCLE 10 - DIIS ACTIVE - HISTORY: 10 CYCLES - MAXIMUM MEMORY OCCUPIED BY DIIS: 7.334 Mb PER CORE + MAXIMUM MEMORY OCCUPIED BY DIIS: 7.334 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 1948.40 TCPU 1944.85 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 1949.30 TCPU 1945.74 INSULATING STATE @@ -4295,7 +4295,7 @@ total size is 65095618 speedup is 1.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 2125.76 TCPU 2121.98 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 2125.76 TCPU 2121.98 DIIS TEST: 0.77494E-11 AT SCF CYCLE 11 - DIIS ACTIVE - HISTORY: 11 CYCLES - MAXIMUM MEMORY OCCUPIED BY DIIS: 8.067 Mb PER CORE + MAXIMUM MEMORY OCCUPIED BY DIIS: 8.067 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 2126.06 TCPU 2122.27 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 2126.85 TCPU 2123.06 INSULATING STATE @@ -4340,7 +4340,7 @@ total size is 65095618 speedup is 1.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 2303.24 TCPU 2299.21 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 2303.24 TCPU 2299.21 DIIS TEST: 0.28207E-11 AT SCF CYCLE 12 - DIIS ACTIVE - HISTORY: 12 CYCLES - MAXIMUM MEMORY OCCUPIED BY DIIS: 8.801 Mb PER CORE + MAXIMUM MEMORY OCCUPIED BY DIIS: 8.801 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 2303.53 TCPU 2299.50 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 2304.32 TCPU 2300.29 INSULATING STATE @@ -4385,7 +4385,7 @@ total size is 65095618 speedup is 1.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 2480.41 TCPU 2476.14 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 2480.41 TCPU 2476.14 DIIS TEST: 0.73309E-12 AT SCF CYCLE 13 - DIIS ACTIVE - HISTORY: 13 CYCLES - MAXIMUM MEMORY OCCUPIED BY DIIS: 9.534 Mb PER CORE + MAXIMUM MEMORY OCCUPIED BY DIIS: 9.534 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 2480.70 TCPU 2476.43 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 2481.50 TCPU 2477.23 INSULATING STATE @@ -4430,7 +4430,7 @@ total size is 65095618 speedup is 1.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 2657.91 TCPU 2653.41 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 2657.91 TCPU 2653.41 DIIS TEST: 0.26360E-12 AT SCF CYCLE 14 - DIIS ACTIVE - HISTORY: 14 CYCLES - MAXIMUM MEMORY OCCUPIED BY DIIS: 10.268 Mb PER CORE + MAXIMUM MEMORY OCCUPIED BY DIIS: 10.268 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 2658.21 TCPU 2653.71 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 2659.02 TCPU 2654.52 INSULATING STATE @@ -4475,7 +4475,7 @@ total size is 65095618 speedup is 1.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 2835.45 TCPU 2830.70 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 2835.45 TCPU 2830.70 DIIS TEST: 0.94917E-14 AT SCF CYCLE 15 - DIIS ACTIVE - HISTORY: 15 CYCLES - MAXIMUM MEMORY OCCUPIED BY DIIS: 11.001 Mb PER CORE + MAXIMUM MEMORY OCCUPIED BY DIIS: 11.001 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 2835.74 TCPU 2831.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 2836.55 TCPU 2831.80 INSULATING STATE @@ -4520,7 +4520,7 @@ total size is 65095618 speedup is 1.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 3012.93 TCPU 3007.96 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 3012.93 TCPU 3007.96 DIIS TEST: 0.25562E-15 AT SCF CYCLE 16 - DIIS ACTIVE - HISTORY: 14 CYCLES - MAXIMUM MEMORY OCCUPIED BY DIIS: 10.268 Mb PER CORE + MAXIMUM MEMORY OCCUPIED BY DIIS: 10.268 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 3013.22 TCPU 3008.25 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 3014.02 TCPU 3009.05 INSULATING STATE @@ -4565,7 +4565,7 @@ total size is 65095618 speedup is 1.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 3190.23 TCPU 3185.02 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 3190.23 TCPU 3185.02 DIIS TEST: 0.18109E-15 AT SCF CYCLE 17 - DIIS ACTIVE - HISTORY: 14 CYCLES - MAXIMUM MEMORY OCCUPIED BY DIIS: 10.268 Mb PER CORE + MAXIMUM MEMORY OCCUPIED BY DIIS: 10.268 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 3190.52 TCPU 3185.31 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 3191.32 TCPU 3186.11 INSULATING STATE @@ -4610,7 +4610,7 @@ total size is 65095618 speedup is 1.00 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 3367.77 TCPU 3362.32 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIIS TELAPSE 3367.77 TCPU 3362.32 DIIS TEST: 0.59483E-16 AT SCF CYCLE 18 - DIIS ACTIVE - HISTORY: 14 CYCLES - MAXIMUM MEMORY OCCUPIED BY DIIS: 10.268 Mb PER CORE + MAXIMUM MEMORY OCCUPIED BY DIIS: 10.268 Mb PER CORE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_TRAF TELAPSE 3368.06 TCPU 3362.62 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MPP_DIAG TELAPSE 3368.85 TCPU 3363.40 INSULATING STATE @@ -4924,4 +4924,4 @@ SCF wavefunction fort.9 saved as /homeappl/home/anttikar/work/test/supercell-001 Temporary directory /tmp/anttikar/CRY_32362 removed from node c832 Temporary directory /tmp/anttikar/CRY_32362 removed from node c837 Temporary directory /tmp/anttikar/CRY_32362 removed from node c831 -Date: 2018-06-10 14:56:01 \ No newline at end of file +Date: 2018-06-10 14:56:01 diff --git a/example/Si-QE/supercell-001.out b/example/Si-QE/supercell-001.out index 41b42ce4..d4a207d7 100644 --- a/example/Si-QE/supercell-001.out +++ b/example/Si-QE/supercell-001.out @@ -1,10 +1,10 @@ - Program PWSCF v.5.1 starts on 30Oct2014 at 18:11:34 + Program PWSCF v.5.1 starts on 30Oct2014 at 18:11:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); - URL http://www.quantum-espresso.org", + URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote @@ -28,14 +28,14 @@ Warning: card / ignored Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) - + Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 152 152 42 5689 5689 820 Max 154 154 43 5693 5693 823 Sum 2449 2449 673 91047 91047 13133 - + bravais-lattice index = 0 @@ -56,14 +56,14 @@ Warning: card / ignored celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) - a(1) = ( 1.000000 0.000000 0.000000 ) - a(2) = ( 0.000000 1.000000 0.000000 ) - a(3) = ( 0.000000 0.000000 1.000000 ) + a(1) = ( 1.000000 0.000000 0.000000 ) + a(2) = ( 0.000000 1.000000 0.000000 ) + a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) - b(1) = ( 1.000000 0.000000 0.000000 ) - b(2) = ( 0.000000 1.000000 0.000000 ) - b(3) = ( 0.000000 0.000000 1.000000 ) + b(1) = ( 1.000000 0.000000 0.000000 ) + b(2) = ( 0.000000 1.000000 0.000000 ) + b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Si read from file: @@ -72,12 +72,12 @@ Warning: card / ignored Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ - Using radial grid of 1141 points, 4 beta functions with: + Using radial grid of 1141 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 - Q(r) pseudized with 0 coefficients + Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential @@ -199,7 +199,7 @@ Warning: card / ignored starting charge 255.96421, renormalised to 256.00000 Starting wfc are 256 randomized atomic wfcs - Checking if some PAW data can be deallocated... + Checking if some PAW data can be deallocated... total cpu time spent up to now is 10.9 secs @@ -216,12 +216,12 @@ Warning: card / ignored Davidson diagonalization with overlap - Program PWSCF v.5.1 starts on 30Oct2014 at 18:13:42 + Program PWSCF v.5.1 starts on 30Oct2014 at 18:13:42 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); - URL http://www.quantum-espresso.org", + URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote @@ -245,14 +245,14 @@ Warning: card / ignored Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) - + Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 152 152 42 5689 5689 820 Max 154 154 43 5693 5693 823 Sum 2449 2449 673 91047 91047 13133 - + bravais-lattice index = 0 @@ -273,14 +273,14 @@ Warning: card / ignored celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) - a(1) = ( 1.000000 0.000000 0.000000 ) - a(2) = ( 0.000000 1.000000 0.000000 ) - a(3) = ( 0.000000 0.000000 1.000000 ) + a(1) = ( 1.000000 0.000000 0.000000 ) + a(2) = ( 0.000000 1.000000 0.000000 ) + a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) - b(1) = ( 1.000000 0.000000 0.000000 ) - b(2) = ( 0.000000 1.000000 0.000000 ) - b(3) = ( 0.000000 0.000000 1.000000 ) + b(1) = ( 1.000000 0.000000 0.000000 ) + b(2) = ( 0.000000 1.000000 0.000000 ) + b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Si read from file: @@ -289,12 +289,12 @@ Warning: card / ignored Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ - Using radial grid of 1141 points, 4 beta functions with: + Using radial grid of 1141 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 - Q(r) pseudized with 0 coefficients + Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential @@ -416,7 +416,7 @@ Warning: card / ignored starting charge 255.96421, renormalised to 256.00000 Starting wfc are 256 randomized atomic wfcs - Checking if some PAW data can be deallocated... + Checking if some PAW data can be deallocated... total cpu time spent up to now is 10.7 secs @@ -427,12 +427,12 @@ Warning: card / ignored iteration # 1 ecut= 18.00 Ry beta=0.70 Davidson diagonalization with overlap - Program PWSCF v.5.1 starts on 30Oct2014 at 18:19:12 + Program PWSCF v.5.1 starts on 30Oct2014 at 18:19:12 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); - URL http://www.quantum-espresso.org", + URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote @@ -456,14 +456,14 @@ Warning: card / ignored Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) - + Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 306 306 81 16080 16080 2217 Max 307 307 82 16082 16082 2222 Sum 4897 4897 1305 257295 257295 35513 - + bravais-lattice index = 0 @@ -484,14 +484,14 @@ Warning: card / ignored celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) - a(1) = ( 1.000000 0.000000 0.000000 ) - a(2) = ( 0.000000 1.000000 0.000000 ) - a(3) = ( 0.000000 0.000000 1.000000 ) + a(1) = ( 1.000000 0.000000 0.000000 ) + a(2) = ( 0.000000 1.000000 0.000000 ) + a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) - b(1) = ( 1.000000 0.000000 0.000000 ) - b(2) = ( 0.000000 1.000000 0.000000 ) - b(3) = ( 0.000000 0.000000 1.000000 ) + b(1) = ( 1.000000 0.000000 0.000000 ) + b(2) = ( 0.000000 1.000000 0.000000 ) + b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Si read from file: @@ -500,12 +500,12 @@ Warning: card / ignored Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ - Using radial grid of 1141 points, 4 beta functions with: + Using radial grid of 1141 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 - Q(r) pseudized with 0 coefficients + Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential @@ -618,7 +618,7 @@ Warning: card / ignored starting charge 255.96421, renormalised to 256.00000 Starting wfc are 256 randomized atomic wfcs - Checking if some PAW data can be deallocated... + Checking if some PAW data can be deallocated... total cpu time spent up to now is 16.5 secs @@ -1104,7 +1104,7 @@ Warning: card / ignored Writing output data file pwscf.save - + init_run : 16.12s CPU 16.28s WALL ( 1 calls) electrons : 401.46s CPU 405.04s WALL ( 1 calls) forces : 6.70s CPU 6.71s WALL ( 1 calls) @@ -1139,18 +1139,18 @@ Warning: card / ignored fft : 0.25s CPU 0.26s WALL ( 170 calls) fftw : 85.89s CPU 86.13s WALL ( 131972 calls) davcio : 0.00s CPU 0.17s WALL ( 12 calls) - + Parallel routines fft_scatter : 23.47s CPU 23.56s WALL ( 132142 calls) PAW routines PAW_pot : 1.61s CPU 1.61s WALL ( 11 calls) PAW_symme : 0.00s CPU 0.00s WALL ( 22 calls) - + PWSCF : 7m30.59s CPU 7m34.58s WALL - - This run was terminated on: 18:26:46 30Oct2014 + + This run was terminated on: 18:26:46 30Oct2014 =------------------------------------------------------------------------------= JOB DONE. diff --git a/example/Si-QHA/POSCAR--1 b/example/Si-QHA/POSCAR--1 index 0c2374d7..67c948d1 100644 --- a/example/Si-QHA/POSCAR--1 +++ b/example/Si-QHA/POSCAR--1 @@ -14,7 +14,7 @@ Direct 0.1250000000000000 0.6250000000000000 0.6250000000000000 0.6250000000000000 0.1250000000000000 0.6250000000000000 0.6250000000000000 0.6250000000000000 0.1250000000000000 - + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/example/Si-QHA/POSCAR--2 b/example/Si-QHA/POSCAR--2 index f4e10c40..4c30a647 100644 --- a/example/Si-QHA/POSCAR--2 +++ b/example/Si-QHA/POSCAR--2 @@ -14,7 +14,7 @@ Direct 0.1250000000000000 0.6250000000000000 0.6250000000000000 0.6250000000000000 0.1250000000000000 0.6250000000000000 0.6250000000000000 0.6250000000000000 0.1250000000000000 - + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/example/Si-QHA/POSCAR--3 b/example/Si-QHA/POSCAR--3 index 69677a1d..a19a6988 100644 --- a/example/Si-QHA/POSCAR--3 +++ b/example/Si-QHA/POSCAR--3 @@ -14,7 +14,7 @@ Direct 0.1250000000000000 0.6250000000000000 0.6250000000000000 0.6250000000000000 0.1250000000000000 0.6250000000000000 0.6250000000000000 0.6250000000000000 0.1250000000000000 - + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/example/Si-QHA/POSCAR--4 b/example/Si-QHA/POSCAR--4 index 3f3f1400..6465e776 100644 --- a/example/Si-QHA/POSCAR--4 +++ b/example/Si-QHA/POSCAR--4 @@ -14,7 +14,7 @@ Direct 0.1250000000000000 0.6250000000000000 0.6250000000000000 0.6250000000000000 0.1250000000000000 0.6250000000000000 0.6250000000000000 0.6250000000000000 0.1250000000000000 - + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/example/Si-QHA/POSCAR--5 b/example/Si-QHA/POSCAR--5 index 6e84fa44..ab47ca98 100644 --- a/example/Si-QHA/POSCAR--5 +++ b/example/Si-QHA/POSCAR--5 @@ -14,7 +14,7 @@ Direct 0.1250000000000000 0.6250000000000000 0.6250000000000000 0.6250000000000000 0.1250000000000000 0.6250000000000000 0.6250000000000000 0.6250000000000000 0.1250000000000000 - + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/example/Si-QHA/POSCAR-0 b/example/Si-QHA/POSCAR-0 index 83a61c86..f377319e 100644 --- a/example/Si-QHA/POSCAR-0 +++ b/example/Si-QHA/POSCAR-0 @@ -14,7 +14,7 @@ Direct 0.1250000000000000 0.6250000000000000 0.6250000000000000 0.6250000000000000 0.1250000000000000 0.6250000000000000 0.6250000000000000 0.6250000000000000 0.1250000000000000 - + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/example/Si-QHA/POSCAR-1 b/example/Si-QHA/POSCAR-1 index e2fce529..81b4cef5 100644 --- a/example/Si-QHA/POSCAR-1 +++ b/example/Si-QHA/POSCAR-1 @@ -14,7 +14,7 @@ Direct 0.1250000000000000 0.6250000000000000 0.6250000000000000 0.6250000000000000 0.1250000000000000 0.6250000000000000 0.6250000000000000 0.6250000000000000 0.1250000000000000 - + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/example/Si-QHA/POSCAR-2 b/example/Si-QHA/POSCAR-2 index 5fc3e744..6a0f24a7 100644 --- a/example/Si-QHA/POSCAR-2 +++ b/example/Si-QHA/POSCAR-2 @@ -14,7 +14,7 @@ Direct 0.1250000000000000 0.6250000000000000 0.6250000000000000 0.6250000000000000 0.1250000000000000 0.6250000000000000 0.6250000000000000 0.6250000000000000 0.1250000000000000 - + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/example/Si-QHA/POSCAR-3 b/example/Si-QHA/POSCAR-3 index d5bebcfa..94457351 100644 --- a/example/Si-QHA/POSCAR-3 +++ b/example/Si-QHA/POSCAR-3 @@ -14,7 +14,7 @@ Direct 0.1250000000000000 0.6250000000000000 0.6250000000000000 0.6250000000000000 0.1250000000000000 0.6250000000000000 0.6250000000000000 0.6250000000000000 0.1250000000000000 - + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/example/Si-QHA/POSCAR-4 b/example/Si-QHA/POSCAR-4 index 4c6db9ed..438fb734 100644 --- a/example/Si-QHA/POSCAR-4 +++ b/example/Si-QHA/POSCAR-4 @@ -14,7 +14,7 @@ Direct 0.1250000000000000 0.6250000000000000 0.6250000000000000 0.6250000000000000 0.1250000000000000 0.6250000000000000 0.6250000000000000 0.6250000000000000 0.1250000000000000 - + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/example/Si-QHA/POSCAR-5 b/example/Si-QHA/POSCAR-5 index f93f065d..d1006417 100644 --- a/example/Si-QHA/POSCAR-5 +++ b/example/Si-QHA/POSCAR-5 @@ -14,7 +14,7 @@ Direct 0.1250000000000000 0.6250000000000000 0.6250000000000000 0.6250000000000000 0.1250000000000000 0.6250000000000000 0.6250000000000000 0.6250000000000000 0.1250000000000000 - + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/example/Si-QHA/Si.py b/example/Si-QHA/Si.py index a59f9d86..83ea1bbe 100644 --- a/example/Si-QHA/Si.py +++ b/example/Si-QHA/Si.py @@ -1,41 +1,66 @@ -from phonopy import Phonopy -from phonopy.interface.vasp import read_vasp -from phonopy.file_IO import parse_FORCE_SETS +"""QHA example of Si.""" +import tarfile + +import matplotlib.pyplot as plt import numpy as np -def get_frequency(poscar_filename, force_sets_filename): +from phonopy import Phonopy +from phonopy.interface.vasp import Vasprun, read_vasp + + +def get_force_sets(index): + """Parse vasprun.xml and return forces.""" + with tarfile.open("vasprun_xmls.tar.lzma", "r:xz") as tr: + with tr.extractfile("vasprun_xmls/vasprun.xml-%d" % index) as fp: + vasprun = Vasprun(fp, use_expat=True) + forces = vasprun.read_forces() + return forces + + +def get_frequency(poscar_filename, force_sets): + """Calculate phonons and return frequencies.""" unitcell = read_vasp(poscar_filename) - volume = unitcell.get_volume() - phonon = Phonopy(unitcell, - [[2, 0, 0], - [0, 2, 0], - [0, 0, 2]], - primitive_matrix=[[0, 0.5, 0.5], - [0.5, 0, 0.5], - [0.5, 0.5, 0]]) - force_sets = parse_FORCE_SETS(filename=force_sets_filename) - phonon.set_displacement_dataset(force_sets) + volume = unitcell.volume + phonon = Phonopy( + unitcell, + [[2, 0, 0], [0, 2, 0], [0, 0, 2]], + primitive_matrix=[[0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]], + ) + disps = np.zeros_like(force_sets) + disps[0] = [0.01, 0, 0] + phonon.dataset = { + "natom": len(force_sets), + "first_atoms": [ + {"number": 0, "displacement": [0.01, 0, 0], "forces": force_sets} + ], + } phonon.produce_force_constants() return phonon.get_frequencies([0.5, 0.5, 0]), volume -frequencies = [] -volumes = [] -for i in range(-10, 6): - poscar_filename = "POSCAR-%d" % i - force_sets_filename = "FORCE_SETS-%d" % i - fs, v = get_frequency(poscar_filename, force_sets_filename) - frequencies.append(fs) - volumes.append(v) -import matplotlib.pyplot as plt -for freq_at_X in np.array(frequencies).T: - freq_squared = freq_at_X ** 2 * np.sign(freq_at_X) - # np.sign is used to treat imaginary mode, since - # imaginary frequency is returned as a negative value from phonopy. - plt.plot(volumes, freq_squared, "o-") - # for v, f2 in zip(volumes, freq_squared): - # print("%f %f" % (v, f2)) - # print('') - # print('') -plt.title("Frequeny squared (THz^2) at X-point vs volume (A^3)") -plt.show() +def main(): + """Run QHA.""" + frequencies = [] + volumes = [] + for i in range(-5, 6): + poscar_filename = "POSCAR-%d" % i + force_sets = get_force_sets(i) + fs, v = get_frequency(poscar_filename, force_sets) + frequencies.append(fs) + volumes.append(v) + + for freq_at_X in np.array(frequencies).T: + freq_squared = freq_at_X ** 2 * np.sign(freq_at_X) + # np.sign is used to treat imaginary mode, since + # imaginary frequency is returned as a negative value from phonopy. + plt.plot(volumes, freq_squared, "o-") + # for v, f2 in zip(volumes, freq_squared): + # print("%f %f" % (v, f2)) + # print('') + # print('') + plt.title("Frequeny squared (THz^2) at X-point vs volume (A^3)") + plt.show() + + +if __name__ == "__main__": + main() diff --git a/example/Si-TURBOMOLE/README b/example/Si-TURBOMOLE/README index d70bae9c..7fd87839 100644 --- a/example/Si-TURBOMOLE/README +++ b/example/Si-TURBOMOLE/README @@ -1,7 +1,7 @@ Si phonon dispersions with TURBOMOLE -The crystal structure in TURBOMOLE format is defined by files "control" and "coord". -This is the default file name scheme for the TURBOMOLE interface and therefore +The crystal structure in TURBOMOLE format is defined by files "control" and "coord". +This is the default file name scheme for the TURBOMOLE interface and therefore the parameter "-c control" is not needed The Si crystal structure is defined with the conventional unit cell (eight atoms). @@ -11,7 +11,7 @@ PRIMITIVE_AXES is defined in band.conf to create the phonon dispersions for the 1) Create displaced supercells: phonopy --turbomole --dim="3 3 3" -d - The displaced supercells are created in subdirectories "supercell-NNN". + The displaced supercells are created in subdirectories "supercell-NNN". Complete TURBOMOLE inputs need to be prepared manually in the subdirectories. Please pay special attention on the k-point mesh. Use tight SCF convergence criteria such as $scfconv 10 @@ -35,4 +35,3 @@ PRIMITIVE_AXES is defined in band.conf to create the phonon dispersions for the Create a formatted plot (here band.yaml is in cm^{-1) units): phonopy-bandplot --fmin=0 --line --ylabel="Frequency (cm\$^{-1}\$)" --band-labels "`grep BAND_LABELS band.conf | cut -d= -f2-`" -o dispersion.pdf - diff --git a/example/Si-TURBOMOLE/control b/example/Si-TURBOMOLE/control index e8192d29..3ed7940e 100644 --- a/example/Si-TURBOMOLE/control +++ b/example/Si-TURBOMOLE/control @@ -1,9 +1,9 @@ $periodic 3 $lattice - 10.357962933 0.0000000000 0.0000000000 - 0.0000000000 10.357962933 0.0000000000 + 10.357962933 0.0000000000 0.0000000000 + 0.0000000000 10.357962933 0.0000000000 0.0000000000 0.0000000000 10.357962933 -$coord file=coord +$coord file=coord $kpoints nkpoints 6 6 6 $riper diff --git a/example/Si-TURBOMOLE/coord b/example/Si-TURBOMOLE/coord index e2cd6ffa..d9a3de23 100644 --- a/example/Si-TURBOMOLE/coord +++ b/example/Si-TURBOMOLE/coord @@ -8,4 +8,3 @@ $coord 5.17898184151 0.00000000000 5.17898184151 si 0.00000000000 5.17898184151 5.17898184151 si $end - diff --git a/example/Si-TURBOMOLE/example-001/supercell-001.out b/example/Si-TURBOMOLE/example-001/supercell-001.out index 059fb44c..f7580205 100644 --- a/example/Si-TURBOMOLE/example-001/supercell-001.out +++ b/example/Si-TURBOMOLE/example-001/supercell-001.out @@ -6,16 +6,16 @@ Copyright (C) 2018 TURBOMOLE GmbH, Karlsruhe - 2019-03-24 01:01:23.088 + 2019-03-24 01:01:23.088 Number of MKL threads: 12 ************************************************************************* - supercell-001 + supercell-001 ************************************************************************* - + ************************************************************************* ************************************************************************* *** _ _ _ _ *** @@ -37,35 +37,35 @@ ****** Developed by the groups in Jena (M. Sierka) ****** ****** and Munich (A. Burow) ****** ************************************************************************* - - - References: - - (1) General implementation: - R. Lazarski, A. M. Burow, M. Sierka - Density Functional Theory for Molecular and Periodic Systems Using - Density Fitting and Continuous Fast Multipole Methods - J. Chem. Theory Comput. 2015, 11, 3029-3041 - R. Lazarski, A. M. Burow, L. Grajciar, M. Sierka - Density Functional Theory for Molecular and Periodic Systems Using - Density Fitting and Continuous Fast Multipole Methods: Analytical - Gradients - J. Comput. Chem. 2016, 57, 2518–2526 - (2) DFT implementation: - A. M. Burow, M. Sierka - Linear Scaling Hierarchical Integration Scheme For the - Exchange-Correlation Term in Molecular and Periodic Systems - J. Chem. Theory Comput. 2011, 7, 3097-3104 - (3) RI/DF approximation: - A. M. Burow, M. Sierka, F. Mohamed - Resolution of Identity Approximation for the Coulomb Term in - Molecular and Periodic Systems - J. Chem. Phys. 2009, 131, 214101/1-214101/6 - (4) Low-Memory Iterative Density Fitting (LMIDF) method: - L. Grajciar - Low-Memory Iterative Density Fitting - J. Comput. Chem. 2015, 36, 1521-1535 - + + + References: + + (1) General implementation: + R. Lazarski, A. M. Burow, M. Sierka + Density Functional Theory for Molecular and Periodic Systems Using + Density Fitting and Continuous Fast Multipole Methods + J. Chem. Theory Comput. 2015, 11, 3029-3041 + R. Lazarski, A. M. Burow, L. Grajciar, M. Sierka + Density Functional Theory for Molecular and Periodic Systems Using + Density Fitting and Continuous Fast Multipole Methods: Analytical + Gradients + J. Comput. Chem. 2016, 57, 2518–2526 + (2) DFT implementation: + A. M. Burow, M. Sierka + Linear Scaling Hierarchical Integration Scheme For the + Exchange-Correlation Term in Molecular and Periodic Systems + J. Chem. Theory Comput. 2011, 7, 3097-3104 + (3) RI/DF approximation: + A. M. Burow, M. Sierka, F. Mohamed + Resolution of Identity Approximation for the Coulomb Term in + Molecular and Periodic Systems + J. Chem. Phys. 2009, 131, 214101/1-214101/6 + (4) Low-Memory Iterative Density Fitting (LMIDF) method: + L. Grajciar + Low-Memory Iterative Density Fitting + J. Comput. Chem. 2015, 36, 1521-1535 + +--------------------------------------------------+ @@ -289,7 +289,7 @@ 0.00000000 25.89490771 25.89490771 si 14.000 0 10.35796293 25.89490771 25.89490771 si 14.000 0 20.71592587 25.89490771 25.89490771 si 14.000 0 - + center of nuclear mass : 14.24229172 14.24219913 14.24219913 center of nuclear charge: 14.24229172 14.24219913 14.24219913 @@ -586,27 +586,27 @@ total number of cartesian basis functions :13608 total number of SCF-basis functions :11016 - + +--------------------------------------------------+ | Summary of SCF and related options | +--------------------------------------------------+ - - Energy and gradient calculation - Translation/rotation projected out of the gradient vector + + Energy and gradient calculation + Translation/rotation projected out of the gradient vector Threshold for integrals neglect (differential overlap): 0.2456E-16 - Diagonalization of overlap matrices + Diagonalization of overlap matrices Threshold for neglect of eigenvalues of overlap matrices: 0.1000E-05 Diagonalization method set to: 2 Maximum number of SCF iterations included in the DIIS: 4 Automatic orbital shift for HOMO-LUMO gap below: 0.2000E+00 - Fractional occupation numbers with Gaussian smearing + Fractional occupation numbers with Gaussian smearing width of the smearing: 0.2000E-02 - + +--------------------------------------------------+ | K-POINT MESH | +--------------------------------------------------+ - + Total number of k points used for density integration: 8 Number of symmetry distinct k points used: 4 @@ -627,26 +627,26 @@ Number of k-points along this vector: 2 Fractional coordinates: -0.2500 0.2500 - + +--------------------------------------------------+ | SCREENING OF BASIS FUNCTION PRODUCTS | +--------------------------------------------------+ - + Threshold for shell products neglect: 0.2E-16 Tolerance for shell products extents: 0.1E-09 Number of {mu,nu,L} shell products: 990826 Number of primitive basis function products: 1628658 - - + + +--------------------------------------------------+ | INITIAL ORBITALS/BANDS | +--------------------------------------------------+ - + reading orbital data $scfmo from file mos orbital characterization : expanded - Diagonalization of the overlap matrix requested + Diagonalization of the overlap matrix requested Threshold for eigenvalues: 0.1000E-05 Total number of vectors: 3888 Largest eigenvalue: 0.4596E+01 @@ -659,35 +659,35 @@ - for the k-point: 1 BANDS have been orthonormalized - + +--------------------------------------------------+ | DENSITY FUNCTIONAL THEORY | +--------------------------------------------------+ - + DFT calculation will be performed - + PBE functional exchange: LDA + PBE correlation: LDA (PW) + PBE - + +--------------------------------------------------+ | NUMERICAL INTEGRATION | +--------------------------------------------------+ - + Will use smaller grid during SCF iterations and a grid of size 4 for the last iteration. - + Integration of exchange-correlation term is performed with Stratmann/Scuseria renormalization. Specified sharpness parameter is .64000D+00. Calculation of weight derivatives is switched OFF Maximum number of grid points per atom: 13610 Total number of grid points of the system: 2363474 - + +--------------------------------------------------+ | CONTINUOUS FAST MULTIPOLE METHOD | +--------------------------------------------------+ - + Continuous Fast Multipole Method for the Coulomb term order of multipole expansions: 20 well-separateness criterion: 3.0000 @@ -699,7 +699,7 @@ max. number of NF boxes per box: 16255 length of the lowest level box: 1.2380 length of the highest level box: 158.4582 - + Periodic boundary conditions - crystal field construction: extent of the nuclei: 15.5369 extent of dipole correction: 15.5369 @@ -707,7 +707,7 @@ extent of auxiliary density: 31.5660 final crystal field radius: 136.4756 number of lattice vectors: 365 - + FULL DIAGONALIZATION THE COULOMB METRICS MATRIX Max. eigenvalue of PQ matrix: 0.3594E+02 @@ -719,16 +719,16 @@ Electrons(/UC) = 3024.0000000000 Current HOMO-LUMO gap = 0.22628E+01 ---------------------------------------------------------- - + +--------------------------------------------------+ | SCF iteration 1 | +--------------------------------------------------+ - + Number of electrons from P*S = 3023.99999999999591 - + Numerical integration of the XC term: Number of electrons = 3024.27036327002224 - + ------------------ Fractional Occupations ---------------- Fermi level = 0.9312599569 Electrons(/UC) = 3024.0000000000 @@ -737,7 +737,7 @@ SCF energy change = -6.244D+04 Free energy change = -6.244D+04 new damping factor = 1.500 - + +--------------------------------------------------+ | KINETIC ENERGY = 62374.4238509533 | | COULOMB ENERGY = -120319.8497142643 | @@ -748,17 +748,17 @@ | FREE ENERGY = -62436.1815109815 | | ENERGY (sigma->0) = -62436.1815109815 | +--------------------------------------------------+ - - + + +--------------------------------------------------+ | SCF iteration 2 | +--------------------------------------------------+ - + Number of electrons from P*S = 3023.99999999999636 - + Numerical integration of the XC term: Number of electrons = 3024.26078915754533 - + Norm of current diis error = 8.648D+00 ------------------ Fractional Occupations ---------------- Fermi level = 1.1725055260 @@ -769,7 +769,7 @@ SCF energy change = -2.237D+01 Free energy change = -2.237D+01 new damping factor = 1.400 - + +--------------------------------------------------+ | KINETIC ENERGY = 62333.9809315469 | | COULOMB ENERGY = -120303.5804202594 | @@ -780,17 +780,17 @@ | FREE ENERGY = -62458.5499778657 | | ENERGY (sigma->0) = -62458.5499778657 | +--------------------------------------------------+ - - + + +--------------------------------------------------+ | SCF iteration 3 | +--------------------------------------------------+ - + Number of electrons from P*S = 3024.00000000000182 - + Numerical integration of the XC term: Number of electrons = 3024.25036747798276 - + Norm of current diis error = 5.932D+00 ------------------ Fractional Occupations ---------------- Fermi level = 1.1476397246 @@ -801,7 +801,7 @@ SCF energy change = -7.240D+00 Free energy change = -7.240D+00 new damping factor = 1.200 - + +--------------------------------------------------+ | KINETIC ENERGY = 62307.2571557206 | | COULOMB ENERGY = -120284.8866692334 | @@ -812,17 +812,17 @@ | FREE ENERGY = -62465.7896082376 | | ENERGY (sigma->0) = -62465.7896082376 | +--------------------------------------------------+ - - + + +--------------------------------------------------+ | SCF iteration 4 | +--------------------------------------------------+ - + Number of electrons from P*S = 3024.00000000000136 - + Numerical integration of the XC term: Number of electrons = 3024.24121156432466 - + Norm of current diis error = 3.865D+00 ------------------ Fractional Occupations ---------------- Fermi level = 0.9242348351 @@ -833,7 +833,7 @@ SCF energy change = -5.936D+00 Free energy change = -5.936D+00 new damping factor = 1.000 - + +--------------------------------------------------+ | KINETIC ENERGY = 62286.5312449309 | | COULOMB ENERGY = -120270.5223818384 | @@ -844,17 +844,17 @@ | FREE ENERGY = -62471.7255421954 | | ENERGY (sigma->0) = -62471.7255421954 | +--------------------------------------------------+ - - + + +--------------------------------------------------+ | SCF iteration 5 | +--------------------------------------------------+ - + Number of electrons from P*S = 3024.00000000000000 - + Numerical integration of the XC term: Number of electrons = 3024.23345357016660 - + Norm of current diis error = 2.803D+00 ------------------ Fractional Occupations ---------------- Fermi level = 0.6050138875 @@ -865,7 +865,7 @@ SCF energy change = -4.847D+00 Free energy change = -4.848D+00 new damping factor = 0.800 - + +--------------------------------------------------+ | KINETIC ENERGY = 62269.8500736920 | | COULOMB ENERGY = -120258.9037482440 | @@ -876,17 +876,17 @@ | FREE ENERGY = -62476.5738515892 | | ENERGY (sigma->0) = -62476.5733935653 | +--------------------------------------------------+ - - + + +--------------------------------------------------+ | SCF iteration 6 | +--------------------------------------------------+ - + Number of electrons from P*S = 3023.99999999980537 - + Numerical integration of the XC term: Number of electrons = 3024.21464210659269 - + Norm of current diis error = 3.755D+00 ------------------ Fractional Occupations ---------------- Fermi level = 0.4327977165 @@ -897,7 +897,7 @@ SCF energy change = -5.556D+00 Free energy change = -5.558D+00 new damping factor = 0.600 - + +--------------------------------------------------+ | KINETIC ENERGY = 62257.0242852989 | | COULOMB ENERGY = -120250.9046086036 | @@ -908,17 +908,17 @@ | FREE ENERGY = -62482.1316480975 | | ENERGY (sigma->0) = -62482.1305027537 | +--------------------------------------------------+ - - + + +--------------------------------------------------+ | SCF iteration 7 | +--------------------------------------------------+ - + Number of electrons from P*S = 3024.00000000000864 - + Numerical integration of the XC term: Number of electrons = 3024.20111035788477 - + Norm of current diis error = 1.421D+00 ------------------ Fractional Occupations ---------------- Fermi level = 0.0795093402 @@ -929,7 +929,7 @@ SCF energy change = -3.819D+00 Free energy change = -3.817D+00 new damping factor = 0.400 - + +--------------------------------------------------+ | KINETIC ENERGY = 62253.4171902715 | | COULOMB ENERGY = -120250.2843448222 | @@ -940,17 +940,17 @@ | FREE ENERGY = -62485.9491152692 | | ENERGY (sigma->0) = -62485.9486108932 | +--------------------------------------------------+ - - + + +--------------------------------------------------+ | SCF iteration 8 | +--------------------------------------------------+ - + Number of electrons from P*S = 3024.00000000001273 - + Numerical integration of the XC term: Number of electrons = 3024.19614770773023 - + Norm of current diis error = 1.099D+00 ------------------ Fractional Occupations ---------------- Fermi level = -0.1150758126 @@ -961,7 +961,7 @@ SCF energy change = -1.305D+00 Free energy change = -1.306D+00 new damping factor = 0.200 - + +--------------------------------------------------+ | KINETIC ENERGY = 62247.9338824974 | | COULOMB ENERGY = -120246.0044565499 | @@ -972,17 +972,17 @@ | FREE ENERGY = -62487.2546273113 | | ENERGY (sigma->0) = -62487.2539008831 | +--------------------------------------------------+ - - + + +--------------------------------------------------+ | SCF iteration 9 | +--------------------------------------------------+ - + Number of electrons from P*S = 3024.00000000000955 - + Numerical integration of the XC term: Number of electrons = 3024.19365146840482 - + Norm of current diis error = 7.236D-01 ------------------ Fractional Occupations ---------------- Fermi level = -0.1783325025 @@ -993,7 +993,7 @@ SCF energy change = -5.341D-01 Free energy change = -5.326D-01 new damping factor = 0.100 - + +--------------------------------------------------+ | KINETIC ENERGY = 62245.5278641899 | | COULOMB ENERGY = -120244.0675457306 | @@ -1004,17 +1004,17 @@ | FREE ENERGY = -62487.7872582819 | | ENERGY (sigma->0) = -62487.7872582819 | +--------------------------------------------------+ - - + + +--------------------------------------------------+ | SCF iteration 10 | +--------------------------------------------------+ - + Number of electrons from P*S = 3024.00000000001819 - + Numerical integration of the XC term: Number of electrons = 3024.19284660750782 - + Norm of current diis error = 6.654D-01 ------------------ Fractional Occupations ---------------- Fermi level = -0.1944016464 @@ -1025,7 +1025,7 @@ SCF energy change = -1.672D-01 Free energy change = -1.672D-01 new damping factor = 0.100 - + +--------------------------------------------------+ | KINETIC ENERGY = 62244.9748695533 | | COULOMB ENERGY = -120243.6262620799 | @@ -1036,17 +1036,17 @@ | FREE ENERGY = -62487.9544350282 | | ENERGY (sigma->0) = -62487.9544350282 | +--------------------------------------------------+ - - + + +--------------------------------------------------+ | SCF iteration 11 | +--------------------------------------------------+ - + Number of electrons from P*S = 3024.00000000001410 - + Numerical integration of the XC term: Number of electrons = 3024.19253446885068 - + Norm of current diis error = 5.458D-01 ------------------ Fractional Occupations ---------------- Fermi level = -0.1842505967 @@ -1057,7 +1057,7 @@ SCF energy change = -6.681D-02 Free energy change = -6.681D-02 new damping factor = 0.100 - + +--------------------------------------------------+ | KINETIC ENERGY = 62244.9500029181 | | COULOMB ENERGY = -120243.6325826310 | @@ -1068,17 +1068,17 @@ | FREE ENERGY = -62488.0212499568 | | ENERGY (sigma->0) = -62488.0212499568 | +--------------------------------------------------+ - - + + +--------------------------------------------------+ | SCF iteration 12 | +--------------------------------------------------+ - + Number of electrons from P*S = 3024.00000000000546 - + Numerical integration of the XC term: Number of electrons = 3024.19235384578951 - + Norm of current diis error = 4.543D-01 ------------------ Fractional Occupations ---------------- Fermi level = -0.1827696074 @@ -1089,7 +1089,7 @@ SCF energy change = -2.690D-02 Free energy change = -2.690D-02 new damping factor = 0.100 - + +--------------------------------------------------+ | KINETIC ENERGY = 62244.9463454111 | | COULOMB ENERGY = -120243.6378639936 | @@ -1100,17 +1100,17 @@ | FREE ENERGY = -62488.0481463828 | | ENERGY (sigma->0) = -62488.0481463828 | +--------------------------------------------------+ - - + + +--------------------------------------------------+ | SCF iteration 13 | +--------------------------------------------------+ - + Number of electrons from P*S = 3024.00000000000273 - + Numerical integration of the XC term: Number of electrons = 3024.19230795118528 - + Norm of current diis error = 2.229D-01 ------------------ Fractional Occupations ---------------- Fermi level = -0.1864447897 @@ -1121,7 +1121,7 @@ SCF energy change = -2.374D-02 Free energy change = -2.374D-02 new damping factor = 0.100 - + +--------------------------------------------------+ | KINETIC ENERGY = 62244.8835665197 | | COULOMB ENERGY = -120243.5983975455 | @@ -1132,17 +1132,17 @@ | FREE ENERGY = -62488.0718849391 | | ENERGY (sigma->0) = -62488.0718849391 | +--------------------------------------------------+ - - + + +--------------------------------------------------+ | SCF iteration 14 | +--------------------------------------------------+ - + Number of electrons from P*S = 3023.99999999999818 - + Numerical integration of the XC term: Number of electrons = 3024.19231745318029 - + Norm of current diis error = 1.020D-01 ------------------ Fractional Occupations ---------------- Fermi level = -0.1842398517 @@ -1153,7 +1153,7 @@ SCF energy change = -6.818D-03 Free energy change = -6.818D-03 new damping factor = 0.100 - + +--------------------------------------------------+ | KINETIC ENERGY = 62244.8044769298 | | COULOMB ENERGY = -120243.5316618420 | @@ -1164,17 +1164,17 @@ | FREE ENERGY = -62488.0787031471 | | ENERGY (sigma->0) = -62488.0787031471 | +--------------------------------------------------+ - - + + +--------------------------------------------------+ | SCF iteration 15 | +--------------------------------------------------+ - + Number of electrons from P*S = 3024.00000000000091 - + Numerical integration of the XC term: Number of electrons = 3024.19232506875778 - + Norm of current diis error = 6.848D-02 ------------------ Fractional Occupations ---------------- Fermi level = -0.1858421103 @@ -1185,7 +1185,7 @@ SCF energy change = -1.532D-03 Free energy change = -1.532D-03 new damping factor = 0.100 - + +--------------------------------------------------+ | KINETIC ENERGY = 62244.7751199261 | | COULOMB ENERGY = -120243.5060434304 | @@ -1196,17 +1196,17 @@ | FREE ENERGY = -62488.0802351692 | | ENERGY (sigma->0) = -62488.0802351692 | +--------------------------------------------------+ - - + + +--------------------------------------------------+ | SCF iteration 16 | +--------------------------------------------------+ - + Number of electrons from P*S = 3023.99999999999500 - + Numerical integration of the XC term: Number of electrons = 3024.19232437960181 - + Norm of current diis error = 6.328D-02 ------------------ Fractional Occupations ---------------- Fermi level = -0.1852388371 @@ -1217,7 +1217,7 @@ SCF energy change = -5.105D-04 Free energy change = -5.105D-04 new damping factor = 0.100 - + +--------------------------------------------------+ | KINETIC ENERGY = 62244.7757745513 | | COULOMB ENERGY = -120243.5068792626 | @@ -1228,17 +1228,17 @@ | FREE ENERGY = -62488.0807456581 | | ENERGY (sigma->0) = -62488.0807456581 | +--------------------------------------------------+ - - + + +--------------------------------------------------+ | SCF iteration 17 | +--------------------------------------------------+ - + Number of electrons from P*S = 3023.99999999999545 - + Numerical integration of the XC term: Number of electrons = 3024.19232184199336 - + Norm of current diis error = 2.291D-02 ------------------ Fractional Occupations ---------------- Fermi level = -0.1854753206 @@ -1249,7 +1249,7 @@ SCF energy change = -5.799D-04 Free energy change = -5.799D-04 new damping factor = 0.100 - + +--------------------------------------------------+ | KINETIC ENERGY = 62244.7781844898 | | COULOMB ENERGY = -120243.5094151907 | @@ -1260,17 +1260,17 @@ | FREE ENERGY = -62488.0813255254 | | ENERGY (sigma->0) = -62488.0813255254 | +--------------------------------------------------+ - - + + +--------------------------------------------------+ | SCF iteration 18 | +--------------------------------------------------+ - + Number of electrons from P*S = 3023.99999999999545 - + Numerical integration of the XC term: Number of electrons = 3024.19231970972260 - + Norm of current diis error = 2.156D-02 ------------------ Fractional Occupations ---------------- Fermi level = -0.1853247681 @@ -1281,7 +1281,7 @@ SCF energy change = -9.675D-05 Free energy change = -9.675D-05 new damping factor = 0.100 - + +--------------------------------------------------+ | KINETIC ENERGY = 62244.7819248897 | | COULOMB ENERGY = -120243.5127826408 | @@ -1292,17 +1292,17 @@ | FREE ENERGY = -62488.0814222801 | | ENERGY (sigma->0) = -62488.0814222801 | +--------------------------------------------------+ - - + + +--------------------------------------------------+ | SCF iteration 19 | +--------------------------------------------------+ - + Number of electrons from P*S = 3023.99999999999454 - + Numerical integration of the XC term: Number of electrons = 3024.19231875767491 - + Norm of current diis error = 1.217D-02 ------------------ Fractional Occupations ---------------- Fermi level = -0.1849948732 @@ -1313,7 +1313,7 @@ SCF energy change = -8.425D-05 Free energy change = -8.425D-05 new damping factor = 0.100 - + +--------------------------------------------------+ | KINETIC ENERGY = 62244.7818650354 | | COULOMB ENERGY = -120243.5127249770 | @@ -1324,17 +1324,17 @@ | FREE ENERGY = -62488.0815065274 | | ENERGY (sigma->0) = -62488.0815065274 | +--------------------------------------------------+ - - + + +--------------------------------------------------+ | SCF iteration 20 | +--------------------------------------------------+ - + Number of electrons from P*S = 3023.99999999999454 - + Numerical integration of the XC term: Number of electrons = 3024.19231843646821 - + Norm of current diis error = 1.198D-02 ------------------ Fractional Occupations ---------------- Fermi level = -0.1851449396 @@ -1345,7 +1345,7 @@ SCF energy change = -2.489D-05 Free energy change = -2.489D-05 new damping factor = 0.100 - + +--------------------------------------------------+ | KINETIC ENERGY = 62244.7809573500 | | COULOMB ENERGY = -120243.5118774697 | @@ -1356,17 +1356,17 @@ | FREE ENERGY = -62488.0815314170 | | ENERGY (sigma->0) = -62488.0815314170 | +--------------------------------------------------+ - - + + +--------------------------------------------------+ | SCF iteration 21 | +--------------------------------------------------+ - + Number of electrons from P*S = 3024.00000000000091 - + Numerical integration of the XC term: Number of electrons = 3024.19231823980999 - + Norm of current diis error = 6.224D-03 ------------------ Fractional Occupations ---------------- Fermi level = -0.1851024393 @@ -1377,7 +1377,7 @@ SCF energy change = -2.523D-05 Free energy change = -2.523D-05 new damping factor = 0.100 - + +--------------------------------------------------+ | KINETIC ENERGY = 62244.7806179197 | | COULOMB ENERGY = -120243.5115706213 | @@ -1388,17 +1388,17 @@ | FREE ENERGY = -62488.0815566509 | | ENERGY (sigma->0) = -62488.0815566509 | +--------------------------------------------------+ - - + + +--------------------------------------------------+ | SCF iteration 22 | +--------------------------------------------------+ - + Number of electrons from P*S = 3023.99999999999682 - + Numerical integration of the XC term: Number of electrons = 3024.19231813928127 - + Norm of current diis error = 4.862D-03 ------------------ Fractional Occupations ---------------- Fermi level = -0.1849756317 @@ -1409,7 +1409,7 @@ SCF energy change = -9.171D-06 Free energy change = -9.171D-06 new damping factor = 0.100 - + +--------------------------------------------------+ | KINETIC ENERGY = 62244.7804839783 | | COULOMB ENERGY = -120243.5114469565 | @@ -1420,17 +1420,17 @@ | FREE ENERGY = -62488.0815658217 | | ENERGY (sigma->0) = -62488.0815658217 | +--------------------------------------------------+ - - + + +--------------------------------------------------+ | SCF iteration 23 | +--------------------------------------------------+ - + Number of electrons from P*S = 3023.99999999999682 - + Numerical integration of the XC term: Number of electrons = 3024.19231805730033 - + Norm of current diis error = 5.679D-03 ------------------ Fractional Occupations ---------------- Fermi level = -0.1850078324 @@ -1441,7 +1441,7 @@ SCF energy change = -3.011D-06 Free energy change = -3.011D-06 new damping factor = 0.100 - + +--------------------------------------------------+ | KINETIC ENERGY = 62244.7805324039 | | COULOMB ENERGY = -120243.5114882477 | @@ -1452,17 +1452,17 @@ | FREE ENERGY = -62488.0815688325 | | ENERGY (sigma->0) = -62488.0815688325 | +--------------------------------------------------+ - - + + +--------------------------------------------------+ | SCF iteration 24 | +--------------------------------------------------+ - + Number of electrons from P*S = 3024.00000000000045 - + Numerical integration of the XC term: Number of electrons = 3024.19231799606268 - + Norm of current diis error = 2.639D-03 ------------------ Fractional Occupations ---------------- Fermi level = -0.1850610222 @@ -1473,7 +1473,7 @@ SCF energy change = -5.297D-06 Free energy change = -5.297D-06 new damping factor = 0.100 - + +--------------------------------------------------+ | KINETIC ENERGY = 62244.7805348683 | | COULOMB ENERGY = -120243.5114914812 | @@ -1484,17 +1484,17 @@ | FREE ENERGY = -62488.0815741299 | | ENERGY (sigma->0) = -62488.0815741299 | +--------------------------------------------------+ - - + + +--------------------------------------------------+ | SCF iteration 25 | +--------------------------------------------------+ - + Number of electrons from P*S = 3023.99999999999454 - + Numerical integration of the XC term: Number of electrons = 3024.19231796931126 - + Norm of current diis error = 4.328D-03 ------------------ Fractional Occupations ---------------- Fermi level = -0.1850094103 @@ -1505,7 +1505,7 @@ SCF energy change = 4.410D-08 Free energy change = 4.410D-08 new damping factor = 0.200 - + +--------------------------------------------------+ | KINETIC ENERGY = 62244.7805120578 | | COULOMB ENERGY = -120243.5114684477 | @@ -1516,17 +1516,17 @@ | FREE ENERGY = -62488.0815740858 | | ENERGY (sigma->0) = -62488.0815740858 | +--------------------------------------------------+ - - + + +--------------------------------------------------+ | SCF iteration 26 | +--------------------------------------------------+ - + Number of electrons from P*S = 3024.00000000000227 - + Numerical integration of the XC term: Number of electrons = 3024.19231794776078 - + Norm of current diis error = 2.795D-03 ------------------ Fractional Occupations ---------------- Fermi level = -0.1849778073 @@ -1537,7 +1537,7 @@ SCF energy change = -2.025D-06 Free energy change = -2.025D-06 new damping factor = 0.100 - + +--------------------------------------------------+ | KINETIC ENERGY = 62244.7805107043 | | COULOMB ENERGY = -120243.5114677399 | @@ -1548,17 +1548,17 @@ | FREE ENERGY = -62488.0815761107 | | ENERGY (sigma->0) = -62488.0815761107 | +--------------------------------------------------+ - - + + +--------------------------------------------------+ | SCF iteration 27 | +--------------------------------------------------+ - + Number of electrons from P*S = 3024.00000000000318 - + Numerical integration of the XC term: Number of electrons = 3024.19231793482686 - + Norm of current diis error = 1.417D-03 ------------------ Fractional Occupations ---------------- Fermi level = -0.1850005932 @@ -1569,7 +1569,7 @@ SCF energy change = -1.133D-06 Free energy change = -1.133D-06 new damping factor = 0.100 - + +--------------------------------------------------+ | KINETIC ENERGY = 62244.7805100980 | | COULOMB ENERGY = -120243.5114674792 | @@ -1580,17 +1580,17 @@ | FREE ENERGY = -62488.0815772441 | | ENERGY (sigma->0) = -62488.0815772441 | +--------------------------------------------------+ - - + + +--------------------------------------------------+ | SCF iteration 28 | +--------------------------------------------------+ - + Number of electrons from P*S = 3023.99999999999636 - + Numerical integration of the XC term: Number of electrons = 3024.19231792965411 - + Norm of current diis error = 2.346D-03 ------------------ Fractional Occupations ---------------- Fermi level = -0.1850040668 @@ -1601,7 +1601,7 @@ SCF energy change = 1.527D-07 Free energy change = 1.527D-07 new damping factor = 0.200 - + +--------------------------------------------------+ | KINETIC ENERGY = 62244.7805053976 | | COULOMB ENERGY = -120243.5114626661 | @@ -1612,17 +1612,17 @@ | FREE ENERGY = -62488.0815770914 | | ENERGY (sigma->0) = -62488.0815770914 | +--------------------------------------------------+ - - + + +--------------------------------------------------+ | SCF iteration 29 | +--------------------------------------------------+ - + Number of electrons from P*S = 3024.00000000000227 - + Numerical integration of the XC term: Number of electrons = 3024.19231792439996 - + Norm of current diis error = 1.352D-03 ------------------ Fractional Occupations ---------------- Fermi level = -0.1850085790 @@ -1633,7 +1633,7 @@ SCF energy change = -5.977D-07 Free energy change = -5.977D-07 new damping factor = 0.100 - + +--------------------------------------------------+ | KINETIC ENERGY = 62244.7805069501 | | COULOMB ENERGY = -120243.5114643686 | @@ -1644,17 +1644,17 @@ | FREE ENERGY = -62488.0815776891 | | ENERGY (sigma->0) = -62488.0815776891 | +--------------------------------------------------+ - - + + +--------------------------------------------------+ | SCF iteration 30 | +--------------------------------------------------+ - + Number of electrons from P*S = 3024.00000000000136 - + Numerical integration of the XC term: Number of electrons = 3024.19231792170831 - + Norm of current diis error = 7.316D-04 ------------------ Fractional Occupations ---------------- Fermi level = -0.1849771205 @@ -1665,7 +1665,7 @@ SCF energy change = -2.345D-07 Free energy change = -2.345D-07 new damping factor = 0.100 - + +--------------------------------------------------+ | KINETIC ENERGY = 62244.7805063186 | | COULOMB ENERGY = -120243.5114638731 | @@ -1676,17 +1676,17 @@ | FREE ENERGY = -62488.0815779236 | | ENERGY (sigma->0) = -62488.0815779236 | +--------------------------------------------------+ - - + + +--------------------------------------------------+ | SCF iteration 31 | +--------------------------------------------------+ - + Number of electrons from P*S = 3023.99999999999682 - + Numerical integration of the XC term: Number of electrons = 3024.19231791995571 - + Norm of current diis error = 1.027D-03 ------------------ Fractional Occupations ---------------- Fermi level = -0.1849923188 @@ -1697,7 +1697,7 @@ SCF energy change = 1.029D-08 Free energy change = 1.029D-08 new damping factor = 0.200 - + +--------------------------------------------------+ | KINETIC ENERGY = 62244.7805069476 | | COULOMB ENERGY = -120243.5114643201 | @@ -1708,17 +1708,17 @@ | FREE ENERGY = -62488.0815779133 | | ENERGY (sigma->0) = -62488.0815779133 | +--------------------------------------------------+ - - + + +--------------------------------------------------+ | SCF iteration 32 | +--------------------------------------------------+ - + Number of electrons from P*S = 3024.00000000000227 - + Numerical integration of the XC term: Number of electrons = 3024.19231791847733 - + Norm of current diis error = 5.720D-04 ------------------ Fractional Occupations ---------------- Fermi level = -0.1849959206 @@ -1729,7 +1729,7 @@ SCF energy change = -1.247D-07 Free energy change = -1.247D-07 new damping factor = 0.100 - + +--------------------------------------------------+ | KINETIC ENERGY = 62244.7805075223 | | COULOMB ENERGY = -120243.5114648975 | @@ -1740,17 +1740,17 @@ | FREE ENERGY = -62488.0815780380 | | ENERGY (sigma->0) = -62488.0815780380 | +--------------------------------------------------+ - - + + +--------------------------------------------------+ | SCF iteration 33 | +--------------------------------------------------+ - + Number of electrons from P*S = 3023.99999999999727 - + Numerical integration of the XC term: Number of electrons = 3024.19231791805896 - + Norm of current diis error = 6.050D-04 ------------------ Fractional Occupations ---------------- Fermi level = -0.1849849450 @@ -1761,7 +1761,7 @@ SCF energy change = -7.713D-09 Free energy change = -7.713D-09 new damping factor = 0.100 - + +--------------------------------------------------+ | KINETIC ENERGY = 62244.7805065670 | | COULOMB ENERGY = -120243.5114640072 | @@ -1772,17 +1772,17 @@ | FREE ENERGY = -62488.0815780457 | | ENERGY (sigma->0) = -62488.0815780457 | +--------------------------------------------------+ - - + + +--------------------------------------------------+ | SCF iteration 34 | +--------------------------------------------------+ - + Number of electrons from P*S = 3023.99999999999864 - + Numerical integration of the XC term: Number of electrons = 3024.19231791751508 - + Norm of current diis error = 7.083D-04 ------------------ Fractional Occupations ---------------- Fermi level = -0.1849891763 @@ -1793,7 +1793,7 @@ SCF energy change = 2.095D-09 Free energy change = 2.095D-09 new damping factor = 0.200 - + +--------------------------------------------------+ | KINETIC ENERGY = 62244.7805068594 | | COULOMB ENERGY = -120243.5114642531 | @@ -1804,17 +1804,17 @@ | FREE ENERGY = -62488.0815780436 | | ENERGY (sigma->0) = -62488.0815780436 | +--------------------------------------------------+ - - + + +--------------------------------------------------+ | SCF iteration 35 | +--------------------------------------------------+ - + Number of electrons from P*S = 3023.99999999999955 - + Numerical integration of the XC term: Number of electrons = 3024.19231791718721 - + Norm of current diis error = 4.280D-04 ------------------ Fractional Occupations ---------------- Fermi level = -0.1849913809 @@ -1825,7 +1825,7 @@ SCF energy change = -3.682D-08 Free energy change = -3.682D-08 new damping factor = 0.100 - + +--------------------------------------------------+ | KINETIC ENERGY = 62244.7805070445 | | COULOMB ENERGY = -120243.5114644356 | @@ -1836,17 +1836,17 @@ | FREE ENERGY = -62488.0815780804 | | ENERGY (sigma->0) = -62488.0815780804 | +--------------------------------------------------+ - - + + +--------------------------------------------------+ | SCF iteration 36 | +--------------------------------------------------+ - + Number of electrons from P*S = 3023.99999999999909 - + Numerical integration of the XC term: Number of electrons = 3024.19231791702032 - + Norm of current diis error = 2.574D-04 ------------------ Fractional Occupations ---------------- Fermi level = -0.1849986629 @@ -1857,7 +1857,7 @@ SCF energy change = -1.578D-08 Free energy change = -1.578D-08 new damping factor = 0.100 - + +--------------------------------------------------+ | KINETIC ENERGY = 62244.7805069872 | | COULOMB ENERGY = -120243.5114643909 | @@ -1868,17 +1868,17 @@ | FREE ENERGY = -62488.0815780962 | | ENERGY (sigma->0) = -62488.0815780962 | +--------------------------------------------------+ - - + + +--------------------------------------------------+ | SCF iteration 37 | +--------------------------------------------------+ - + Number of electrons from P*S = 3024.00000000000091 - + Numerical integration of the XC term: Number of electrons = 3024.19231791700849 - + Norm of current diis error = 3.326D-04 ------------------ Fractional Occupations ---------------- Fermi level = -0.1849878292 @@ -1889,7 +1889,7 @@ SCF energy change = -7.276D-12 Free energy change = -7.276D-12 new damping factor = 0.200 - + +--------------------------------------------------+ | KINETIC ENERGY = 62244.7805069070 | | COULOMB ENERGY = -120243.5114643127 | @@ -1900,20 +1900,20 @@ | FREE ENERGY = -62488.0815780962 | | ENERGY (sigma->0) = -62488.0815780962 | +--------------------------------------------------+ - - + + +--------------------------------------------------+ | SCF converged - final SCF iteration | +--------------------------------------------------+ - + Number of electrons from P*S = 3023.99999999999727 - + Numerical integration of the XC term: Number of electrons = 3024.19231791686116 - - + + SCF converged within 37 cycles. - + +--------------------------------------------------+ | FINAL ENERGIES | +--------------------------------------------------+ @@ -1926,8 +1926,8 @@ | FREE ENERGY = -62488.0815781078 | | ENERGY (sigma->0) = -62488.0815781078 | +--------------------------------------------------+ - - + + ------------------ Fermi Level Statistics ---------------- Lowest unoccupied band = -0.157293 Highest occupied band = -0.189970 @@ -1936,10 +1936,10 @@ Fermi level = -0.184988 ---------------------------------------------------------- - : there is no data group $energy + : there is no data group $energy - : $end is missing + : $end is missing orbitals $scfmo will be written to file mos @@ -2001,5 +2001,4 @@ **** riper : all done **** - 2019-03-24 12:48:27.712 - + 2019-03-24 12:48:27.712 diff --git a/example/Si-abinit/supercell-001.out b/example/Si-abinit/supercell-001.out index 12598fd1..c6abf04e 100644 --- a/example/Si-abinit/supercell-001.out +++ b/example/Si-abinit/supercell-001.out @@ -1,8 +1,8 @@ -.Version 7.8.2 of ABINIT -.(MPI version, prepared for a x86_64_linux_gnu4.8 computer) +.Version 7.8.2 of ABINIT +.(MPI version, prepared for a x86_64_linux_gnu4.8 computer) -.Copyright (C) 1998-2014 ABINIT group . +.Copyright (C) 1998-2014 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, @@ -16,7 +16,7 @@ .Starting date : Thu 30 Oct 2014. - ( at 11h51 ) - + - input file -> Si.in - output file -> Si.out - root for input files -> Sii @@ -45,10 +45,10 @@ _ WF disk file : 10.134 Mbytes ; DEN or POT disk file : 22.783 Mbytes. ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - -- outvars: echo of selected default values +- outvars: echo of selected default values - accesswff0 = 0 , fftalg0 =112 , wfoptalg0 = 10 - -- outvars: echo of global parameters not present in the input file +- outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- @@ -1013,7 +1013,7 @@ _setup2: Arith. and geom. avg. npw (full set) are 2075.000 2075.000 == END DATASET(S) ============================================================== ================================================================================ - + -outvars: echo values of variables after computation -------- accesswff 1 acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr @@ -1411,7 +1411,7 @@ P mkmem 2 M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger Computer Phys. Comm. 180, 2582-2615 (2009). Comment : the third generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. + Note that a version of this paper, that is not formatted for Computer Phys. Comm. is available at http://www.abinit.org/about/ABINIT_CPC_v10.pdf . The licence allows the authors to put it on the Web. @@ -1430,7 +1430,7 @@ P mkmem 2 And optionally : - [5] First-principles computation of material properties : the ABINIT software project. + [5] First-principles computation of material properties : the ABINIT software project. X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan. Computational Materials Science 25, 478-492 (2002). http://dx.doi.org/10.1016/S0927-0256(02)00325-7 diff --git a/example/Si-elk/INFO.OUT b/example/Si-elk/INFO.OUT index 5b85dd29..201d4f9e 100644 --- a/example/Si-elk/INFO.OUT +++ b/example/Si-elk/INFO.OUT @@ -12,25 +12,25 @@ All units are atomic (Hartree, Bohr, etc.) +-------------------------------------------------+ Lattice vectors : - 20.52000000 0.000000000 0.000000000 - 0.000000000 20.52000000 0.000000000 - 0.000000000 0.000000000 20.52000000 + 20.52000000 0.000000000 0.000000000 + 0.000000000 20.52000000 0.000000000 + 0.000000000 0.000000000 20.52000000 Reciprocal lattice vectors : - 0.3061981144 0.000000000 0.000000000 - 0.000000000 0.3061981144 0.000000000 - 0.000000000 0.000000000 0.3061981144 + 0.3061981144 0.000000000 0.000000000 + 0.000000000 0.3061981144 0.000000000 + 0.000000000 0.000000000 0.3061981144 -Unit cell volume : 8640.364608 +Unit cell volume : 8640.364608 Brillouin zone volume : 0.2870830395E-01 Species : 1 (Si) parameters loaded from : Si.in name : silicon - nuclear charge : -14.00000000 - electronic charge : 14.00000000 - atomic mass : 51196.73454 - muffin-tin radius : 2.190596703 + nuclear charge : -14.00000000 + electronic charge : 14.00000000 + atomic mass : 51196.73454 + muffin-tin radius : 2.190596703 number of radial points in muffin-tin : 397 number on inner part of muffin-tin : 277 atomic positions (lattice), magnetic fields (Cartesian) : @@ -110,15 +110,15 @@ Crystal has no inversion symmetry Complex Hermitian eigensolver will be used k-point grid : 1 1 1 -k-point offset : 0.5000000000 0.5000000000 0.5000000000 +k-point offset : 0.5000000000 0.5000000000 0.5000000000 k-point set is reduced with full crystal symmetry group Total number of k-points : 1 -Muffin-tin radius times maximum |G+k| : 7.000000000 +Muffin-tin radius times maximum |G+k| : 7.000000000 using average radius -Maximum |G+k| for APW functions : 3.195476370 -Maximum (1/2)|G+k|^2 : 5.105534615 -Maximum |G| for potential and density : 12.00000000 +Maximum |G+k| for APW functions : 3.195476370 +Maximum (1/2)|G+k|^2 : 5.105534615 +Maximum |G| for potential and density : 12.00000000 Constant for pseudocharge density : 7 Radial integration step length : 4 @@ -131,13 +131,13 @@ Maximum angular momentum used for inner part of muffin-tin : 3 H and O matrix elements outer loop : 6 -Total nuclear charge : -896.0000000 -Total core charge : 640.0000000 -Total valence charge : 256.0000000 -Total excess charge : 0.000000000 -Total electronic charge : 896.0000000 +Total nuclear charge : -896.0000000 +Total core charge : 640.0000000 +Total valence charge : 256.0000000 +Total excess charge : 0.000000000 +Total electronic charge : 896.0000000 -Effective Wigner radius, r_s : 1.320419158 +Effective Wigner radius, r_s : 1.320419158 Number of empty states : 256 Total number of valence states : 385 @@ -152,7 +152,7 @@ Exchange-correlation functional : 3 0 0 Smearing type : 3 Fermi-Dirac Smearing width : 0.1000000000E-02 -Effective electronic temperature (K) : 315.7750425 +Effective electronic temperature (K) : 315.7750425 Mixing type : 3 Broyden mixing, J. Phys. A: Math. Gen. 17, L317 (1984) @@ -168,21 +168,21 @@ Density and potential initialised from atomic data +--------------------+ Energies : - Fermi : 0.113214826486 - sum of eigenvalues : -10177.5293652 - electron kinetic : 18441.6424878 - core electron kinetic : 18167.5455694 - Coulomb : -35765.9080512 - Coulomb potential : -26939.5615056 - nuclear-nuclear : -2783.61993976 - electron-nuclear : -39025.0147172 - Hartree : 6042.72660578 - Madelung : -22296.1272984 - xc potential : -1679.61034732 - exchange : -1202.59959174 - correlation : -68.7276578102 + Fermi : 0.113214826486 + sum of eigenvalues : -10177.5293652 + electron kinetic : 18441.6424878 + core electron kinetic : 18167.5455694 + Coulomb : -35765.9080512 + Coulomb potential : -26939.5615056 + nuclear-nuclear : -2783.61993976 + electron-nuclear : -39025.0147172 + Hartree : 6042.72660578 + Madelung : -22296.1272984 + xc potential : -1679.61034732 + exchange : -1202.59959174 + correlation : -68.7276578102 electron entropic : -0.581794859973E-14 - total energy : -18595.5928130 + total energy : -18595.5928130 Density of states at Fermi energy : 0.1718621390E-09 (states/Hartree/unit cell) @@ -193,9 +193,9 @@ Estimated direct band gap : 0.9411748763E-01 at k-point 1 Charges : - core : 640.0000000 - valence : 256.0000000 - interstitial : 105.1172808 + core : 640.0000000 + valence : 256.0000000 + interstitial : 105.1172808 muffin-tins (core leakage) species : 1 (Si) atom 1 : 12.35755330 ( 0.1484446402E-02) @@ -262,8 +262,8 @@ Charges : atom 62 : 12.35751576 ( 0.1484442490E-02) atom 63 : 12.35758172 ( 0.1484439686E-02) atom 64 : 12.35760177 ( 0.1484440500E-02) - total in muffin-tins : 790.8827192 - total charge : 896.0000000 + total in muffin-tins : 790.8827192 + total charge : 896.0000000 Time (CPU seconds) : 596.99 @@ -272,21 +272,21 @@ Time (CPU seconds) : 596.99 +--------------------+ Energies : - Fermi : 0.114092339107 - sum of eigenvalues : -10176.6727446 - electron kinetic : 18442.5712194 - core electron kinetic : 18143.2203949 - Coulomb : -35765.7814054 - Coulomb potential : -26939.6570452 - nuclear-nuclear : -2783.61993976 - electron-nuclear : -39024.6658860 - Hartree : 6042.50442040 - Madelung : -22295.9528828 - xc potential : -1679.58691878 - exchange : -1202.58270746 - correlation : -68.7267930116 + Fermi : 0.114092339107 + sum of eigenvalues : -10176.6727446 + electron kinetic : 18442.5712194 + core electron kinetic : 18143.2203949 + Coulomb : -35765.7814054 + Coulomb potential : -26939.6570452 + nuclear-nuclear : -2783.61993976 + electron-nuclear : -39024.6658860 + Hartree : 6042.50442040 + Madelung : -22295.9528828 + xc potential : -1679.58691878 + exchange : -1202.58270746 + correlation : -68.7267930116 electron entropic : -0.583255324097E-14 - total energy : -18594.5196865 + total energy : -18594.5196865 Density of states at Fermi energy : 0.1719945586E-09 (states/Hartree/unit cell) @@ -297,9 +297,9 @@ Estimated direct band gap : 0.9394385657E-01 at k-point 1 Charges : - core : 640.0000000 - valence : 256.0000000 - interstitial : 105.1645976 + core : 640.0000000 + valence : 256.0000000 + interstitial : 105.1645976 muffin-tins (core leakage) species : 1 (Si) atom 1 : 12.35681413 ( 0.1484403672E-02) @@ -366,8 +366,8 @@ Charges : atom 62 : 12.35677550 ( 0.1484399466E-02) atom 63 : 12.35684228 ( 0.1484396979E-02) atom 64 : 12.35686222 ( 0.1484397783E-02) - total in muffin-tins : 790.8354024 - total charge : 896.0000000 + total in muffin-tins : 790.8354024 + total charge : 896.0000000 RMS change in Kohn-Sham potential (target) : 0.1964774316 ( 0.1000000000E-05) Absolute change in total energy (target) : 1.073126512 ( 0.1000000000E-03) @@ -379,21 +379,21 @@ Time (CPU seconds) : 1165.43 +--------------------+ Energies : - Fermi : 0.150949583116 - sum of eigenvalues : -10142.6926262 - electron kinetic : 18479.8724549 - core electron kinetic : 18149.6416391 - Coulomb : -35762.1752221 - Coulomb potential : -26943.7531264 - nuclear-nuclear : -2783.61993976 - electron-nuclear : -39013.3574384 - Hartree : 6034.80215602 - Madelung : -22290.2986590 - xc potential : -1678.81195482 - exchange : -1202.02594438 - correlation : -68.6960413220 + Fermi : 0.150949583116 + sum of eigenvalues : -10142.6926262 + electron kinetic : 18479.8724549 + core electron kinetic : 18149.6416391 + Coulomb : -35762.1752221 + Coulomb potential : -26943.7531264 + nuclear-nuclear : -2783.61993976 + electron-nuclear : -39013.3574384 + Hartree : 6034.80215602 + Madelung : -22290.2986590 + xc potential : -1678.81195482 + exchange : -1202.02594438 + correlation : -68.6960413220 electron entropic : -0.597841457412E-14 - total energy : -18553.0247529 + total energy : -18553.0247529 Density of states at Fermi energy : 0.1758633744E-09 (states/Hartree/unit cell) @@ -404,9 +404,9 @@ Estimated direct band gap : 0.8738653848E-01 at k-point 1 Charges : - core : 640.0000000 - valence : 256.0000000 - interstitial : 106.9439239 + core : 640.0000000 + valence : 256.0000000 + interstitial : 106.9439239 muffin-tins (core leakage) species : 1 (Si) atom 1 : 12.32901549 ( 0.1476681184E-02) @@ -473,8 +473,8 @@ Charges : atom 62 : 12.32916193 ( 0.1476657153E-02) atom 63 : 12.32898497 ( 0.1476670399E-02) atom 64 : 12.32905280 ( 0.1476673628E-02) - total in muffin-tins : 789.0560761 - total charge : 896.0000000 + total in muffin-tins : 789.0560761 + total charge : 896.0000000 RMS change in Kohn-Sham potential (target) : 0.1191766182 ( 0.1000000000E-05) Absolute change in total energy (target) : 41.76321521 ( 0.1000000000E-03) @@ -486,21 +486,21 @@ Time (CPU seconds) : 1734.89 +--------------------+ Energies : - Fermi : 0.180168280664 - sum of eigenvalues : -10116.8564883 - electron kinetic : 18508.3133893 - core electron kinetic : 18159.1117994 - Coulomb : -35760.0902661 - Coulomb potential : -26946.8577444 - nuclear-nuclear : -2783.61993976 - electron-nuclear : -39006.0829082 - Hartree : 6029.61258185 - Madelung : -22286.6613938 - xc potential : -1678.31213321 - exchange : -1201.66768554 - correlation : -68.6751768460 + Fermi : 0.180168280664 + sum of eigenvalues : -10116.8564883 + electron kinetic : 18508.3133893 + core electron kinetic : 18159.1117994 + Coulomb : -35760.0902661 + Coulomb potential : -26946.8577444 + nuclear-nuclear : -2783.61993976 + electron-nuclear : -39006.0829082 + Hartree : 6029.61258185 + Madelung : -22286.6613938 + xc potential : -1678.31213321 + exchange : -1201.66768554 + correlation : -68.6751768460 electron entropic : -0.608056557941E-14 - total energy : -18522.1197391 + total energy : -18522.1197391 Density of states at Fermi energy : 0.1798128799E-09 (states/Hartree/unit cell) @@ -511,9 +511,9 @@ Estimated direct band gap : 0.8278901254E-01 at k-point 1 Charges : - core : 640.0000000 - valence : 256.0000000 - interstitial : 108.2096409 + core : 640.0000000 + valence : 256.0000000 + interstitial : 108.2096409 muffin-tins (core leakage) species : 1 (Si) atom 1 : 12.30925268 ( 0.1467261811E-02) @@ -580,8 +580,8 @@ Charges : atom 62 : 12.30893641 ( 0.1467275395E-02) atom 63 : 12.30938280 ( 0.1467235856E-02) atom 64 : 12.30917115 ( 0.1467251999E-02) - total in muffin-tins : 787.7903591 - total charge : 896.0000000 + total in muffin-tins : 787.7903591 + total charge : 896.0000000 RMS change in Kohn-Sham potential (target) : 0.5537864876E-01 ( 0.1000000000E-05) Absolute change in total energy (target) : 41.34581756 ( 0.1000000000E-03) @@ -593,21 +593,21 @@ Time (CPU seconds) : 2307.91 +--------------------+ Energies : - Fermi : 0.196180117801 - sum of eigenvalues : -10103.1266039 - electron kinetic : 18523.3402318 - core electron kinetic : 18165.6758102 - Coulomb : -35759.1856258 - Coulomb potential : -26948.3829605 - nuclear-nuclear : -2783.61993976 - electron-nuclear : -39002.7484116 - Hartree : 6027.18272555 - Madelung : -22284.9941455 - xc potential : -1678.08387527 - exchange : -1201.50429263 - correlation : -68.6653807549 + Fermi : 0.196180117801 + sum of eigenvalues : -10103.1266039 + electron kinetic : 18523.3402318 + core electron kinetic : 18165.6758102 + Coulomb : -35759.1856258 + Coulomb potential : -26948.3829605 + nuclear-nuclear : -2783.61993976 + electron-nuclear : -39002.7484116 + Hartree : 6027.18272555 + Madelung : -22284.9941455 + xc potential : -1678.08387527 + exchange : -1201.50429263 + correlation : -68.6653807549 electron entropic : -0.600751776602E-14 - total energy : -18506.0150673 + total energy : -18506.0150673 Density of states at Fermi energy : 0.1777575730E-09 (states/Hartree/unit cell) @@ -618,9 +618,9 @@ Estimated direct band gap : 0.8052654515E-01 at k-point 1 Charges : - core : 640.0000000 - valence : 256.0000000 - interstitial : 108.8219431 + core : 640.0000000 + valence : 256.0000000 + interstitial : 108.8219431 muffin-tins (core leakage) species : 1 (Si) atom 1 : 12.29965633 ( 0.1460927825E-02) @@ -687,8 +687,8 @@ Charges : atom 62 : 12.30014095 ( 0.1460859531E-02) atom 63 : 12.29937761 ( 0.1460930528E-02) atom 64 : 12.29994750 ( 0.1460894200E-02) - total in muffin-tins : 787.1780569 - total charge : 896.0000000 + total in muffin-tins : 787.1780569 + total charge : 896.0000000 RMS change in Kohn-Sham potential (target) : 0.1913612974E-01 ( 0.1000000000E-05) Absolute change in total energy (target) : 26.44112618 ( 0.1000000000E-03) @@ -700,21 +700,21 @@ Time (CPU seconds) : 2877.49 +--------------------+ Energies : - Fermi : 0.202205296439 - sum of eigenvalues : -10098.0302866 - electron kinetic : 18528.8259862 - core electron kinetic : 18168.1047671 - Coulomb : -35758.8657152 - Coulomb potential : -26948.8466641 - nuclear-nuclear : -2783.61993976 - electron-nuclear : -39001.6448869 - Hartree : 6026.39911137 - Madelung : -22284.4423832 - xc potential : -1678.00960868 - exchange : -1201.45108932 - correlation : -68.6622450719 + Fermi : 0.202205296439 + sum of eigenvalues : -10098.0302866 + electron kinetic : 18528.8259862 + core electron kinetic : 18168.1047671 + Coulomb : -35758.8657152 + Coulomb potential : -26948.8466641 + nuclear-nuclear : -2783.61993976 + electron-nuclear : -39001.6448869 + Hartree : 6026.39911137 + Madelung : -22284.4423832 + xc potential : -1678.00960868 + exchange : -1201.45108932 + correlation : -68.6622450719 electron entropic : -0.609479249952E-14 - total energy : -18500.1530634 + total energy : -18500.1530634 Density of states at Fermi energy : 0.1802054478E-09 (states/Hartree/unit cell) @@ -725,9 +725,9 @@ Estimated direct band gap : 0.7984911790E-01 at k-point 1 Charges : - core : 640.0000000 - valence : 256.0000000 - interstitial : 109.0191001 + core : 640.0000000 + valence : 256.0000000 + interstitial : 109.0191001 muffin-tins (core leakage) species : 1 (Si) atom 1 : 12.29664217 ( 0.1458285917E-02) @@ -794,8 +794,8 @@ Charges : atom 62 : 12.29584195 ( 0.1458332599E-02) atom 63 : 12.29717724 ( 0.1458225001E-02) atom 64 : 12.29607502 ( 0.1458312960E-02) - total in muffin-tins : 786.9808999 - total charge : 896.0000000 + total in muffin-tins : 786.9808999 + total charge : 896.0000000 RMS change in Kohn-Sham potential (target) : 0.5000605179E-02 ( 0.1000000000E-05) Absolute change in total energy (target) : 12.47228546 ( 0.1000000000E-03) @@ -807,21 +807,21 @@ Time (CPU seconds) : 3449.94 +--------------------+ Energies : - Fermi : 0.204284820919 - sum of eigenvalues : -10096.2844220 - electron kinetic : 18530.6677399 - core electron kinetic : 18169.3795775 - Coulomb : -35758.7172135 - Coulomb potential : -26948.9698720 - nuclear-nuclear : -2783.61993976 - electron-nuclear : -39001.2246756 - Hartree : 6026.12740183 - Madelung : -22284.2322776 - xc potential : -1677.98228993 - exchange : -1201.43143237 - correlation : -68.6611985961 + Fermi : 0.204284820919 + sum of eigenvalues : -10096.2844220 + electron kinetic : 18530.6677399 + core electron kinetic : 18169.3795775 + Coulomb : -35758.7172135 + Coulomb potential : -26948.9698720 + nuclear-nuclear : -2783.61993976 + electron-nuclear : -39001.2246756 + Hartree : 6026.12740183 + Madelung : -22284.2322776 + xc potential : -1677.98228993 + exchange : -1201.43143237 + correlation : -68.6611985961 electron entropic : -0.581742221451E-14 - total energy : -18498.1421046 + total energy : -18498.1421046 Density of states at Fermi energy : 0.1719263149E-09 (states/Hartree/unit cell) @@ -832,9 +832,9 @@ Estimated direct band gap : 0.7948115840E-01 at k-point 1 Charges : - core : 640.0000000 - valence : 256.0000000 - interstitial : 109.0818694 + core : 640.0000000 + valence : 256.0000000 + interstitial : 109.0818694 muffin-tins (core leakage) species : 1 (Si) atom 1 : 12.29556044 ( 0.1457502011E-02) @@ -901,8 +901,8 @@ Charges : atom 62 : 12.29641188 ( 0.1457406857E-02) atom 63 : 12.29487823 ( 0.1457535414E-02) atom 64 : 12.29633707 ( 0.1457428830E-02) - total in muffin-tins : 786.9181306 - total charge : 896.0000000 + total in muffin-tins : 786.9181306 + total charge : 896.0000000 RMS change in Kohn-Sham potential (target) : 0.1326772520E-02 ( 0.1000000000E-05) Absolute change in total energy (target) : 5.129030192 ( 0.1000000000E-03) @@ -914,21 +914,21 @@ Time (CPU seconds) : 4020.78 +--------------------+ Energies : - Fermi : 0.204152505497 - sum of eigenvalues : -10096.3621690 - electron kinetic : 18530.5464329 - core electron kinetic : 18169.3070920 - Coulomb : -35758.7227886 - Coulomb potential : -26948.9218804 - nuclear-nuclear : -2783.61993976 - electron-nuclear : -39001.2838172 - Hartree : 6026.18096840 - Madelung : -22284.2618484 - xc potential : -1677.98672153 - exchange : -1201.43457768 - correlation : -68.6614222790 + Fermi : 0.204152505497 + sum of eigenvalues : -10096.3621690 + electron kinetic : 18530.5464329 + core electron kinetic : 18169.3070920 + Coulomb : -35758.7227886 + Coulomb potential : -26948.9218804 + nuclear-nuclear : -2783.61993976 + electron-nuclear : -39001.2838172 + Hartree : 6026.18096840 + Madelung : -22284.2618484 + xc potential : -1677.98672153 + exchange : -1201.43457768 + correlation : -68.6614222790 electron entropic : -0.618256892505E-14 - total energy : -18498.2723556 + total energy : -18498.2723556 Density of states at Fermi energy : 0.1821570787E-09 (states/Hartree/unit cell) @@ -939,9 +939,9 @@ Estimated direct band gap : 0.7968316974E-01 at k-point 1 Charges : - core : 640.0000000 - valence : 256.0000000 - interstitial : 109.0674654 + core : 640.0000000 + valence : 256.0000000 + interstitial : 109.0674654 muffin-tins (core leakage) species : 1 (Si) atom 1 : 12.29585407 ( 0.1457472416E-02) @@ -1008,8 +1008,8 @@ Charges : atom 62 : 12.29574572 ( 0.1457454340E-02) atom 63 : 12.29597642 ( 0.1457443034E-02) atom 64 : 12.29570636 ( 0.1457470187E-02) - total in muffin-tins : 786.9325346 - total charge : 896.0000000 + total in muffin-tins : 786.9325346 + total charge : 896.0000000 RMS change in Kohn-Sham potential (target) : 0.2594216285E-03 ( 0.1000000000E-05) Absolute change in total energy (target) : 1.152006507 ( 0.1000000000E-03) @@ -1021,21 +1021,21 @@ Time (CPU seconds) : 4591.98 +--------------------+ Energies : - Fermi : 0.204110686729 - sum of eigenvalues : -10096.3983529 - electron kinetic : 18530.4770292 - core electron kinetic : 18169.2549677 - Coulomb : -35758.7134654 - Coulomb potential : -26948.8870739 - nuclear-nuclear : -2783.61993976 - electron-nuclear : -39001.2999774 - Hartree : 6026.20645171 - Madelung : -22284.2699284 - xc potential : -1677.98830813 - exchange : -1201.43567212 - correlation : -68.6615416266 + Fermi : 0.204110686729 + sum of eigenvalues : -10096.3983529 + electron kinetic : 18530.4770292 + core electron kinetic : 18169.2549677 + Coulomb : -35758.7134654 + Coulomb potential : -26948.8870739 + nuclear-nuclear : -2783.61993976 + electron-nuclear : -39001.2999774 + Hartree : 6026.20645171 + Madelung : -22284.2699284 + xc potential : -1677.98830813 + exchange : -1201.43567212 + correlation : -68.6615416266 electron entropic : -0.612431238061E-14 - total energy : -18498.3336500 + total energy : -18498.3336500 Density of states at Fermi energy : 0.1813242460E-09 (states/Hartree/unit cell) @@ -1046,9 +1046,9 @@ Estimated direct band gap : 0.7971274814E-01 at k-point 1 Charges : - core : 640.0000000 - valence : 256.0000000 - interstitial : 109.0588035 + core : 640.0000000 + valence : 256.0000000 + interstitial : 109.0588035 muffin-tins (core leakage) species : 1 (Si) atom 1 : 12.29597735 ( 0.1457502876E-02) @@ -1115,8 +1115,8 @@ Charges : atom 62 : 12.29591954 ( 0.1457485317E-02) atom 63 : 12.29597087 ( 0.1457483733E-02) atom 64 : 12.29600566 ( 0.1457485822E-02) - total in muffin-tins : 786.9411965 - total charge : 896.0000000 + total in muffin-tins : 786.9411965 + total charge : 896.0000000 RMS change in Kohn-Sham potential (target) : 0.5418343099E-04 ( 0.1000000000E-05) Absolute change in total energy (target) : 0.2267073125 ( 0.1000000000E-03) @@ -1128,21 +1128,21 @@ Time (CPU seconds) : 5161.88 +--------------------+ Energies : - Fermi : 0.204086999186 - sum of eigenvalues : -10096.4123307 - electron kinetic : 18530.4462031 - core electron kinetic : 18169.2313292 - Coulomb : -35758.7065091 - Coulomb potential : -26948.8697185 - nuclear-nuclear : -2783.61993976 - electron-nuclear : -39001.3034202 - Hartree : 6026.21685082 - Madelung : -22284.2716498 - xc potential : -1677.98881533 - exchange : -1201.43601026 - correlation : -68.6615942982 + Fermi : 0.204086999186 + sum of eigenvalues : -10096.4123307 + electron kinetic : 18530.4462031 + core electron kinetic : 18169.2313292 + Coulomb : -35758.7065091 + Coulomb potential : -26948.8697185 + nuclear-nuclear : -2783.61993976 + electron-nuclear : -39001.3034202 + Hartree : 6026.21685082 + Madelung : -22284.2716498 + xc potential : -1677.98881533 + exchange : -1201.43601026 + correlation : -68.6615942982 electron entropic : -0.612431228121E-14 - total energy : -18498.3579106 + total energy : -18498.3579106 Density of states at Fermi energy : 0.1814365613E-09 (states/Hartree/unit cell) @@ -1153,9 +1153,9 @@ Estimated direct band gap : 0.7972660805E-01 at k-point 1 Charges : - core : 640.0000000 - valence : 256.0000000 - interstitial : 109.0547374 + core : 640.0000000 + valence : 256.0000000 + interstitial : 109.0547374 muffin-tins (core leakage) species : 1 (Si) atom 1 : 12.29604125 ( 0.1457529564E-02) @@ -1222,8 +1222,8 @@ Charges : atom 62 : 12.29606418 ( 0.1457501735E-02) atom 63 : 12.29603625 ( 0.1457510608E-02) atom 64 : 12.29604607 ( 0.1457515351E-02) - total in muffin-tins : 786.9452626 - total charge : 896.0000000 + total in muffin-tins : 786.9452626 + total charge : 896.0000000 RMS change in Kohn-Sham potential (target) : 0.3190681267E-04 ( 0.1000000000E-05) Absolute change in total energy (target) : 0.3241621756E-01 ( 0.1000000000E-03) @@ -1235,21 +1235,21 @@ Time (CPU seconds) : 5735.96 +--------------------+ Energies : - Fermi : 0.204071189859 - sum of eigenvalues : -10096.4201873 - electron kinetic : 18530.4264127 - core electron kinetic : 18169.2112480 - Coulomb : -35758.7008550 - Coulomb potential : -26948.8575237 - nuclear-nuclear : -2783.61993976 - electron-nuclear : -39001.3043069 - Hartree : 6026.22339160 - Madelung : -22284.2720932 - xc potential : -1677.98907636 - exchange : -1201.43617797 - correlation : -68.6616292464 + Fermi : 0.204071189859 + sum of eigenvalues : -10096.4201873 + electron kinetic : 18530.4264127 + core electron kinetic : 18169.2112480 + Coulomb : -35758.7008550 + Coulomb potential : -26948.8575237 + nuclear-nuclear : -2783.61993976 + electron-nuclear : -39001.3043069 + Hartree : 6026.22339160 + Madelung : -22284.2720932 + xc potential : -1677.98907636 + exchange : -1201.43617797 + correlation : -68.6616292464 electron entropic : -0.612441994495E-14 - total energy : -18498.3722496 + total energy : -18498.3722496 Density of states at Fermi energy : 0.1814213268E-09 (states/Hartree/unit cell) @@ -1260,9 +1260,9 @@ Estimated direct band gap : 0.7973908934E-01 at k-point 1 Charges : - core : 640.0000000 - valence : 256.0000000 - interstitial : 109.0519453 + core : 640.0000000 + valence : 256.0000000 + interstitial : 109.0519453 muffin-tins (core leakage) species : 1 (Si) atom 1 : 12.29608619 ( 0.1457553801E-02) @@ -1329,8 +1329,8 @@ Charges : atom 62 : 12.29606638 ( 0.1457530840E-02) atom 63 : 12.29608521 ( 0.1457534090E-02) atom 64 : 12.29609451 ( 0.1457538825E-02) - total in muffin-tins : 786.9480547 - total charge : 896.0000000 + total in muffin-tins : 786.9480547 + total charge : 896.0000000 RMS change in Kohn-Sham potential (target) : 0.9425930637E-05 ( 0.1000000000E-05) Absolute change in total energy (target) : 0.6234953205E-02 ( 0.1000000000E-03) @@ -1342,21 +1342,21 @@ Time (CPU seconds) : 6306.64 +--------------------+ Energies : - Fermi : 0.204066161100 - sum of eigenvalues : -10096.4196308 - electron kinetic : 18530.4222618 - core electron kinetic : 18169.2048911 - Coulomb : -35758.6974514 - Coulomb potential : -26948.8528736 - nuclear-nuclear : -2783.61993976 - electron-nuclear : -39001.3021497 - Hartree : 6026.22463809 - Madelung : -22284.2710146 - xc potential : -1677.98901896 - exchange : -1201.43612690 - correlation : -68.6616391536 + Fermi : 0.204066161100 + sum of eigenvalues : -10096.4196308 + electron kinetic : 18530.4222618 + core electron kinetic : 18169.2048911 + Coulomb : -35758.6974514 + Coulomb potential : -26948.8528736 + nuclear-nuclear : -2783.61993976 + electron-nuclear : -39001.3021497 + Hartree : 6026.22463809 + Madelung : -22284.2710146 + xc potential : -1677.98901896 + exchange : -1201.43612690 + correlation : -68.6616391536 electron entropic : -0.613888055470E-14 - total energy : -18498.3729557 + total energy : -18498.3729557 Density of states at Fermi energy : 0.1813886937E-09 (states/Hartree/unit cell) @@ -1367,9 +1367,9 @@ Estimated direct band gap : 0.7974319849E-01 at k-point 1 Charges : - core : 640.0000000 - valence : 256.0000000 - interstitial : 109.0509909 + core : 640.0000000 + valence : 256.0000000 + interstitial : 109.0509909 muffin-tins (core leakage) species : 1 (Si) atom 1 : 12.29609825 ( 0.1457571895E-02) @@ -1436,8 +1436,8 @@ Charges : atom 62 : 12.29608581 ( 0.1457548391E-02) atom 63 : 12.29609680 ( 0.1457552070E-02) atom 64 : 12.29611128 ( 0.1457556278E-02) - total in muffin-tins : 786.9490091 - total charge : 896.0000000 + total in muffin-tins : 786.9490091 + total charge : 896.0000000 RMS change in Kohn-Sham potential (target) : 0.2647015491E-05 ( 0.1000000000E-05) Absolute change in total energy (target) : 0.2264881128E-02 ( 0.1000000000E-03) @@ -1449,21 +1449,21 @@ Time (CPU seconds) : 6878.96 +--------------------+ Energies : - Fermi : 0.204066356831 - sum of eigenvalues : -10096.4178060 - electron kinetic : 18530.4241703 - core electron kinetic : 18169.2057554 - Coulomb : -35758.6971180 - Coulomb potential : -26948.8530126 - nuclear-nuclear : -2783.61993976 - electron-nuclear : -39001.3013438 - Hartree : 6026.22416555 - Madelung : -22284.2706116 - xc potential : -1677.98896362 - exchange : -1201.43608639 - correlation : -68.6616378939 + Fermi : 0.204066356831 + sum of eigenvalues : -10096.4178060 + electron kinetic : 18530.4241703 + core electron kinetic : 18169.2057554 + Coulomb : -35758.6971180 + Coulomb potential : -26948.8530126 + nuclear-nuclear : -2783.61993976 + electron-nuclear : -39001.3013438 + Hartree : 6026.22416555 + Madelung : -22284.2706116 + xc potential : -1677.98896362 + exchange : -1201.43608639 + correlation : -68.6616378939 electron entropic : -0.613888055235E-14 - total energy : -18498.3706720 + total energy : -18498.3706720 Density of states at Fermi energy : 0.1814450834E-09 (states/Hartree/unit cell) @@ -1474,9 +1474,9 @@ Estimated direct band gap : 0.7974326046E-01 at k-point 1 Charges : - core : 640.0000000 - valence : 256.0000000 - interstitial : 109.0510359 + core : 640.0000000 + valence : 256.0000000 + interstitial : 109.0510359 muffin-tins (core leakage) species : 1 (Si) atom 1 : 12.29610276 ( 0.1457575753E-02) @@ -1543,8 +1543,8 @@ Charges : atom 62 : 12.29608757 ( 0.1457552392E-02) atom 63 : 12.29609839 ( 0.1457556295E-02) atom 64 : 12.29610838 ( 0.1457560844E-02) - total in muffin-tins : 786.9489641 - total charge : 896.0000000 + total in muffin-tins : 786.9489641 + total charge : 896.0000000 RMS change in Kohn-Sham potential (target) : 0.2701441973E-05 ( 0.1000000000E-05) Absolute change in total energy (target) : 0.1717518011E-02 ( 0.1000000000E-03) @@ -1556,21 +1556,21 @@ Time (CPU seconds) : 7449.30 +--------------------+ Energies : - Fermi : 0.204066937853 - sum of eigenvalues : -10096.4170857 - electron kinetic : 18530.4250669 - core electron kinetic : 18169.2060967 - Coulomb : -35758.6971275 - Coulomb potential : -26948.8532043 - nuclear-nuclear : -2783.61993976 - electron-nuclear : -39001.3011712 - Hartree : 6026.22398345 - Madelung : -22284.2705254 - xc potential : -1677.98894824 - exchange : -1201.43607535 - correlation : -68.6616372647 + Fermi : 0.204066937853 + sum of eigenvalues : -10096.4170857 + electron kinetic : 18530.4250669 + core electron kinetic : 18169.2060967 + Coulomb : -35758.6971275 + Coulomb potential : -26948.8532043 + nuclear-nuclear : -2783.61993976 + electron-nuclear : -39001.3011712 + Hartree : 6026.22398345 + Madelung : -22284.2705254 + xc potential : -1677.98894824 + exchange : -1201.43607535 + correlation : -68.6616372647 electron entropic : -0.612441992005E-14 - total energy : -18498.3697733 + total energy : -18498.3697733 Density of states at Fermi energy : 0.1814036618E-09 (states/Hartree/unit cell) @@ -1581,9 +1581,9 @@ Estimated direct band gap : 0.7974323186E-01 at k-point 1 Charges : - core : 640.0000000 - valence : 256.0000000 - interstitial : 109.0510738 + core : 640.0000000 + valence : 256.0000000 + interstitial : 109.0510738 muffin-tins (core leakage) species : 1 (Si) atom 1 : 12.29609834 ( 0.1457577347E-02) @@ -1650,8 +1650,8 @@ Charges : atom 62 : 12.29608549 ( 0.1457553699E-02) atom 63 : 12.29609686 ( 0.1457557762E-02) atom 64 : 12.29610874 ( 0.1457562087E-02) - total in muffin-tins : 786.9489262 - total charge : 896.0000000 + total in muffin-tins : 786.9489262 + total charge : 896.0000000 RMS change in Kohn-Sham potential (target) : 0.6827517856E-06 ( 0.1000000000E-05) Absolute change in total energy (target) : 0.1328086328E-02 ( 0.1000000000E-03) @@ -1663,21 +1663,21 @@ Time (CPU seconds) : 8021.30 +--------------------+ Energies : - Fermi : 0.204067249465 - sum of eigenvalues : -10096.4165741 - electron kinetic : 18530.4258050 - core electron kinetic : 18169.2065462 - Coulomb : -35758.6972612 - Coulomb potential : -26948.8534339 - nuclear-nuclear : -2783.61993976 - electron-nuclear : -39001.3012090 - Hartree : 6026.22388759 - Madelung : -22284.2705443 - xc potential : -1677.98894521 - exchange : -1201.43607342 - correlation : -68.6616368368 + Fermi : 0.204067249465 + sum of eigenvalues : -10096.4165741 + electron kinetic : 18530.4258050 + core electron kinetic : 18169.2065462 + Coulomb : -35758.6972612 + Coulomb potential : -26948.8534339 + nuclear-nuclear : -2783.61993976 + electron-nuclear : -39001.3012090 + Hartree : 6026.22388759 + Madelung : -22284.2705443 + xc potential : -1677.98894521 + exchange : -1201.43607342 + correlation : -68.6616368368 electron entropic : -0.612441992019E-14 - total energy : -18498.3691665 + total energy : -18498.3691665 Density of states at Fermi energy : 0.1814108801E-09 (states/Hartree/unit cell) @@ -1688,9 +1688,9 @@ Estimated direct band gap : 0.7974317397E-01 at k-point 1 Charges : - core : 640.0000000 - valence : 256.0000000 - interstitial : 109.0511095 + core : 640.0000000 + valence : 256.0000000 + interstitial : 109.0511095 muffin-tins (core leakage) species : 1 (Si) atom 1 : 12.29609844 ( 0.1457577872E-02) @@ -1757,8 +1757,8 @@ Charges : atom 62 : 12.29608474 ( 0.1457554459E-02) atom 63 : 12.29609596 ( 0.1457558354E-02) atom 64 : 12.29610849 ( 0.1457562521E-02) - total in muffin-tins : 786.9488905 - total charge : 896.0000000 + total in muffin-tins : 786.9488905 + total charge : 896.0000000 RMS change in Kohn-Sham potential (target) : 0.3255220327E-06 ( 0.1000000000E-05) Absolute change in total energy (target) : 0.9388091348E-03 ( 0.1000000000E-03) @@ -1770,21 +1770,21 @@ Time (CPU seconds) : 8592.56 +--------------------+ Energies : - Fermi : 0.204067480343 - sum of eigenvalues : -10096.4162878 - electron kinetic : 18530.4262332 - core electron kinetic : 18169.2068387 - Coulomb : -35758.6973573 - Coulomb potential : -26948.8535759 - nuclear-nuclear : -2783.61993976 - electron-nuclear : -39001.3012591 - Hartree : 6026.22384156 - Madelung : -22284.2705693 - xc potential : -1677.98894512 - exchange : -1201.43607354 - correlation : -68.6616366090 + Fermi : 0.204067480343 + sum of eigenvalues : -10096.4162878 + electron kinetic : 18530.4262332 + core electron kinetic : 18169.2068387 + Coulomb : -35758.6973573 + Coulomb potential : -26948.8535759 + nuclear-nuclear : -2783.61993976 + electron-nuclear : -39001.3012591 + Hartree : 6026.22384156 + Madelung : -22284.2705693 + xc potential : -1677.98894512 + exchange : -1201.43607354 + correlation : -68.6616366090 electron entropic : -0.612441992048E-14 - total energy : -18498.3688342 + total energy : -18498.3688342 Density of states at Fermi energy : 0.1814090414E-09 (states/Hartree/unit cell) @@ -1795,9 +1795,9 @@ Estimated direct band gap : 0.7974312621E-01 at k-point 1 Charges : - core : 640.0000000 - valence : 256.0000000 - interstitial : 109.0511307 + core : 640.0000000 + valence : 256.0000000 + interstitial : 109.0511307 muffin-tins (core leakage) species : 1 (Si) atom 1 : 12.29609795 ( 0.1457578119E-02) @@ -1864,8 +1864,8 @@ Charges : atom 62 : 12.29608470 ( 0.1457554794E-02) atom 63 : 12.29609587 ( 0.1457558545E-02) atom 64 : 12.29610794 ( 0.1457562862E-02) - total in muffin-tins : 786.9488693 - total charge : 896.0000000 + total in muffin-tins : 786.9488693 + total charge : 896.0000000 RMS change in Kohn-Sham potential (target) : 0.1594034961E-06 ( 0.1000000000E-05) Absolute change in total energy (target) : 0.5670101782E-03 ( 0.1000000000E-03) @@ -1877,21 +1877,21 @@ Time (CPU seconds) : 9165.03 +--------------------+ Energies : - Fermi : 0.204067595806 - sum of eigenvalues : -10096.4161476 - electron kinetic : 18530.4264470 - core electron kinetic : 18169.2070387 - Coulomb : -35758.6974217 - Coulomb potential : -26948.8536475 - nuclear-nuclear : -2783.61993976 - electron-nuclear : -39001.3013163 - Hartree : 6026.22383442 - Madelung : -22284.2705979 - xc potential : -1677.98894712 - exchange : -1201.43607508 - correlation : -68.6616365506 + Fermi : 0.204067595806 + sum of eigenvalues : -10096.4161476 + electron kinetic : 18530.4264470 + core electron kinetic : 18169.2070387 + Coulomb : -35758.6974217 + Coulomb potential : -26948.8536475 + nuclear-nuclear : -2783.61993976 + electron-nuclear : -39001.3013163 + Hartree : 6026.22383442 + Madelung : -22284.2705979 + xc potential : -1677.98894712 + exchange : -1201.43607508 + correlation : -68.6616365506 electron entropic : -0.612441992051E-14 - total energy : -18498.3686863 + total energy : -18498.3686863 Density of states at Fermi energy : 0.1814099557E-09 (states/Hartree/unit cell) @@ -1902,9 +1902,9 @@ Estimated direct band gap : 0.7974312470E-01 at k-point 1 Charges : - core : 640.0000000 - valence : 256.0000000 - interstitial : 109.0511392 + core : 640.0000000 + valence : 256.0000000 + interstitial : 109.0511392 muffin-tins (core leakage) species : 1 (Si) atom 1 : 12.29609788 ( 0.1457578267E-02) @@ -1971,8 +1971,8 @@ Charges : atom 62 : 12.29608436 ( 0.1457554710E-02) atom 63 : 12.29609573 ( 0.1457558408E-02) atom 64 : 12.29610781 ( 0.1457563047E-02) - total in muffin-tins : 786.9488608 - total charge : 896.0000000 + total in muffin-tins : 786.9488608 + total charge : 896.0000000 RMS change in Kohn-Sham potential (target) : 0.1056777173E-06 ( 0.1000000000E-05) Absolute change in total energy (target) : 0.2896513652E-03 ( 0.1000000000E-03) @@ -1984,21 +1984,21 @@ Time (CPU seconds) : 9735.41 +--------------------+ Energies : - Fermi : 0.204067611594 - sum of eigenvalues : -10096.4161367 - electron kinetic : 18530.4264621 - core electron kinetic : 18169.2070613 - Coulomb : -35758.6974289 - Coulomb potential : -26948.8536511 - nuclear-nuclear : -2783.61993976 - electron-nuclear : -39001.3013272 - Hartree : 6026.22383801 - Madelung : -22284.2706033 - xc potential : -1677.98894770 - exchange : -1201.43607551 - correlation : -68.6616365609 + Fermi : 0.204067611594 + sum of eigenvalues : -10096.4161367 + electron kinetic : 18530.4264621 + core electron kinetic : 18169.2070613 + Coulomb : -35758.6974289 + Coulomb potential : -26948.8536511 + nuclear-nuclear : -2783.61993976 + electron-nuclear : -39001.3013272 + Hartree : 6026.22383801 + Madelung : -22284.2706033 + xc potential : -1677.98894770 + exchange : -1201.43607551 + correlation : -68.6616365609 electron entropic : -0.612441992051E-14 - total energy : -18498.3686789 + total energy : -18498.3686789 Density of states at Fermi energy : 0.1814094822E-09 (states/Hartree/unit cell) @@ -2009,9 +2009,9 @@ Estimated direct band gap : 0.7974312249E-01 at k-point 1 Charges : - core : 640.0000000 - valence : 256.0000000 - interstitial : 109.0511392 + core : 640.0000000 + valence : 256.0000000 + interstitial : 109.0511392 muffin-tins (core leakage) species : 1 (Si) atom 1 : 12.29609786 ( 0.1457578187E-02) @@ -2078,8 +2078,8 @@ Charges : atom 62 : 12.29608445 ( 0.1457554614E-02) atom 63 : 12.29609566 ( 0.1457558584E-02) atom 64 : 12.29610788 ( 0.1457563107E-02) - total in muffin-tins : 786.9488608 - total charge : 896.0000000 + total in muffin-tins : 786.9488608 + total charge : 896.0000000 RMS change in Kohn-Sham potential (target) : 0.4959559192E-07 ( 0.1000000000E-05) Absolute change in total energy (target) : 0.7982147872E-04 ( 0.1000000000E-03) @@ -2093,21 +2093,21 @@ Time (CPU seconds) : 10307.06 +--------------------+ Energies : - Fermi : 0.204067611150 - sum of eigenvalues : -10096.4161437 - electron kinetic : 18530.4264483 - core electron kinetic : 18169.2070511 - Coulomb : -35758.6974292 - Coulomb potential : -26948.8536437 - nuclear-nuclear : -2783.61993976 - electron-nuclear : -39001.3013353 - Hartree : 6026.22384579 - Madelung : -22284.2706074 - xc potential : -1677.98894837 - exchange : -1201.43607599 - correlation : -68.6616365916 + Fermi : 0.204067611150 + sum of eigenvalues : -10096.4161437 + electron kinetic : 18530.4264483 + core electron kinetic : 18169.2070511 + Coulomb : -35758.6974292 + Coulomb potential : -26948.8536437 + nuclear-nuclear : -2783.61993976 + electron-nuclear : -39001.3013353 + Hartree : 6026.22384579 + Madelung : -22284.2706074 + xc potential : -1677.98894837 + exchange : -1201.43607599 + correlation : -68.6616365916 electron entropic : -0.613888055438E-14 - total energy : -18498.3686935 + total energy : -18498.3686935 Density of states at Fermi energy : 0.1814096384E-09 (states/Hartree/unit cell) @@ -2118,9 +2118,9 @@ Estimated direct band gap : 0.7974312947E-01 at k-point 1 Charges : - core : 640.0000000 - valence : 256.0000000 - interstitial : 109.0511375 + core : 640.0000000 + valence : 256.0000000 + interstitial : 109.0511375 muffin-tins (core leakage) species : 1 (Si) atom 1 : 12.29609789 ( 0.1457578084E-02) @@ -2187,8 +2187,8 @@ Charges : atom 62 : 12.29608448 ( 0.1457554755E-02) atom 63 : 12.29609571 ( 0.1457558522E-02) atom 64 : 12.29610788 ( 0.1457563086E-02) - total in muffin-tins : 786.9488625 - total charge : 896.0000000 + total in muffin-tins : 786.9488625 + total charge : 896.0000000 +------------------------------+ | Self-consistent loop stopped | diff --git a/example/Si-elk/elk-unitcell.in b/example/Si-elk/elk-unitcell.in index eb25e44b..a41450ff 100644 --- a/example/Si-elk/elk-unitcell.in +++ b/example/Si-elk/elk-unitcell.in @@ -1,7 +1,7 @@ # Fd-3m (227) avec - 10.26 0 0 - 0 10.26 0 + 10.26 0 0 + 0 10.26 0 0 0 10.26 atoms 1 diff --git a/example/Si-gruneisen/Si-gruneisen.py b/example/Si-gruneisen/Si-gruneisen.py index ef523997..3ea0183e 100644 --- a/example/Si-gruneisen/Si-gruneisen.py +++ b/example/Si-gruneisen/Si-gruneisen.py @@ -1,50 +1,55 @@ -import numpy as np -from phonopy import Phonopy, PhonopyGruneisen -from phonopy.interface.vasp import read_vasp -from phonopy.file_IO import parse_FORCE_SETS +"""Example to calculate mode Grueneisen parameters.""" +from typing import List -def append_band(bands, q_start, q_end): +import numpy as np + +from phonopy import Phonopy, PhonopyGruneisen +from phonopy.file_IO import parse_FORCE_SETS +from phonopy.interface.vasp import read_vasp + + +def _append_band(bands: List[List], q_start, q_end): band = [] for i in range(51): - band.append(np.array(q_start) + - (np.array(q_end) - np.array(q_start)) / 50 * i) + points = np.array(q_start) + (np.array(q_end) - np.array(q_start)) / 50 * i + band.append(points.tolist()) bands.append(band) + phonons = {} for vol in ("orig", "plus", "minus"): unitcell = read_vasp("%s/POSCAR-unitcell" % vol) - phonon = Phonopy(unitcell, - [[2, 0, 0], - [0, 2, 0], - [0, 0, 2]], - primitive_matrix=[[0, 0.5, 0.5], - [0.5, 0, 0.5], - [0.5, 0.5, 0]]) + phonon = Phonopy( + unitcell, + [[2, 0, 0], [0, 2, 0], [0, 0, 2]], + primitive_matrix=[[0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]], + ) force_sets = parse_FORCE_SETS(filename="%s/FORCE_SETS" % vol) phonon.set_displacement_dataset(force_sets) phonon.produce_force_constants() phonons[vol] = phonon -gruneisen = PhonopyGruneisen(phonons["orig"], - phonons["plus"], - phonons["minus"]) +gruneisen = PhonopyGruneisen(phonons["orig"], phonons["plus"], phonons["minus"]) gruneisen.set_mesh([2, 2, 2]) q_points, _, frequencies, _, gammas = gruneisen.get_mesh() for q, freq, g in zip(q_points, frequencies, gammas): - print(("%5.2f %5.2f %5.2f " + (" %7.3f" * len(freq))) - % ((q[0], q[1], q[2]) + tuple(freq))) + print( + ("%5.2f %5.2f %5.2f " + (" %7.3f" * len(freq))) + % ((q[0], q[1], q[2]) + tuple(freq)) + ) print(((" " * 18) + (" %7.3f" * len(g))) % tuple(g)) -bands = [] -append_band(bands, [0.5, 0.5, 0.0], [0.0, 0.0, 0.0]) -append_band(bands, [0.0, 0.0, 0.0], [0.5, 0.5, 0.5]) +bands: List[List] = [] +_append_band(bands, [0.5, 0.5, 0.0], [0.0, 0.0, 0.0]) +_append_band(bands, [0.0, 0.0, 0.0], [0.5, 0.5, 0.5]) gruneisen.set_band_structure(bands) q_points, distances, frequencies, _, gammas = gruneisen.get_band_structure() -for q_path, d_path, freq_path, g_path in zip(q_points, distances, - frequencies, gammas): +for q_path, d_path, freq_path, g_path in zip(q_points, distances, frequencies, gammas): for q, d, freq, g in zip(q_path, d_path, freq_path, g_path): - print(("%10.5f %5.2f %5.2f %5.2f " + (" %7.3f" * len(freq))) - % ((d, q[0], q[1], q[2]) + tuple(freq))) + print( + ("%10.5f %5.2f %5.2f %5.2f " + (" %7.3f" * len(freq))) + % ((d, q[0], q[1], q[2]) + tuple(freq)) + ) print(((" " * 30) + (" %7.3f" * len(g))) % tuple(g)) diff --git a/example/Si-gruneisen/minus/FORCE_SETS b/example/Si-gruneisen/minus/FORCE_SETS index b02d61f0..1feb0072 100644 --- a/example/Si-gruneisen/minus/FORCE_SETS +++ b/example/Si-gruneisen/minus/FORCE_SETS @@ -1,7 +1,7 @@ -64 -1 +64 +1 -1 +1 0.0100000000000000 0.0000000000000000 0.0000000000000000 -0.1319835200 0.0000000000 0.0000000000 0.0001690400 0.0000000000 0.0000000000 diff --git a/example/Si-gruneisen/minus/POSCAR-unitcell b/example/Si-gruneisen/minus/POSCAR-unitcell index 50678466..831e6e10 100644 --- a/example/Si-gruneisen/minus/POSCAR-unitcell +++ b/example/Si-gruneisen/minus/POSCAR-unitcell @@ -13,7 +13,7 @@ Direct 0.1250000000000000 0.6250000000000000 0.6250000000000000 0.6250000000000000 0.1250000000000000 0.6250000000000000 0.6250000000000000 0.6250000000000000 0.1250000000000000 - + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/example/Si-gruneisen/orig/FORCE_SETS b/example/Si-gruneisen/orig/FORCE_SETS index da05579e..a0142d4e 100644 --- a/example/Si-gruneisen/orig/FORCE_SETS +++ b/example/Si-gruneisen/orig/FORCE_SETS @@ -1,7 +1,7 @@ -64 -1 +64 +1 -1 +1 0.0100000000000000 0.0000000000000000 0.0000000000000000 -0.1290729700 0.0000000000 0.0000000000 0.0001656900 0.0000000000 0.0000000000 diff --git a/example/Si-gruneisen/orig/POSCAR-unitcell b/example/Si-gruneisen/orig/POSCAR-unitcell index e282e82d..c061af44 100644 --- a/example/Si-gruneisen/orig/POSCAR-unitcell +++ b/example/Si-gruneisen/orig/POSCAR-unitcell @@ -13,7 +13,7 @@ Direct 0.1250000000000000 0.6250000000000000 0.6250000000000000 0.6250000000000000 0.1250000000000000 0.6250000000000000 0.6250000000000000 0.6250000000000000 0.1250000000000000 - + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/example/Si-gruneisen/plus/FORCE_SETS b/example/Si-gruneisen/plus/FORCE_SETS index 7bc7e632..ca75e4c0 100644 --- a/example/Si-gruneisen/plus/FORCE_SETS +++ b/example/Si-gruneisen/plus/FORCE_SETS @@ -1,7 +1,7 @@ -64 -1 +64 +1 -1 +1 0.0100000000000000 0.0000000000000000 0.0000000000000000 -0.1262313100 0.0000000000 0.0000000000 0.0001622300 0.0000000000 0.0000000000 diff --git a/example/Si-gruneisen/plus/POSCAR-unitcell b/example/Si-gruneisen/plus/POSCAR-unitcell index 50f51095..5ef0b127 100644 --- a/example/Si-gruneisen/plus/POSCAR-unitcell +++ b/example/Si-gruneisen/plus/POSCAR-unitcell @@ -13,7 +13,7 @@ Direct 0.1250000000000000 0.6250000000000000 0.6250000000000000 0.6250000000000000 0.1250000000000000 0.6250000000000000 0.6250000000000000 0.6250000000000000 0.1250000000000000 - + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/example/Si-nosym/POSCAR b/example/Si-nosym/POSCAR index dc623ca4..dadaffd7 100644 --- a/example/Si-nosym/POSCAR +++ b/example/Si-nosym/POSCAR @@ -1,5 +1,5 @@ Si - 5.38930000000000 + 5.38930000000000 0.0000000000000000 0.5071343999939496 0.5071343999939496 0.5071343999939496 0.0000000000000000 0.5071343999939496 0.5071343999939496 0.5071343999939496 0.0000000000000000 diff --git a/example/Si-nosym/README b/example/Si-nosym/README index 3ca60250..503f0230 100644 --- a/example/Si-nosym/README +++ b/example/Si-nosym/README @@ -10,8 +10,8 @@ There are 12 displacements, which means 6 directions for each atom in the input % phonopy -f vasprun_xmls/disp-{001..012}/vasprun.xml -Phonopy should be run with 'SYMMETRY = .FALSE.' or '--nosym'. +Phonopy should be run with 'SYMMETRY = .FALSE.' or '--nosym'. -% phonopy mesh.conf +% phonopy mesh.conf The result of the phonopy calculation may be compared with the example found in Si directory. diff --git a/example/Si-nosym/disp.yaml b/example/Si-nosym/disp.yaml index 4fd5225a..777a25a5 100644 --- a/example/Si-nosym/disp.yaml +++ b/example/Si-nosym/disp.yaml @@ -112,4 +112,4 @@ points: mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.562500000000000, 0.562500000000000, 0.562500000000000 ] - mass: 28.085500 \ No newline at end of file + mass: 28.085500 diff --git a/example/Si-siesta/Si.fdf b/example/Si-siesta/Si.fdf index 1c16fa4a..a9f30799 100644 --- a/example/Si-siesta/Si.fdf +++ b/example/Si-siesta/Si.fdf @@ -46,4 +46,3 @@ LatticeConstant 5.430 Ang 0.00 0.00 0.00 1 # Si 1 0.25 0.25 0.25 1 # Si 2 %endblock AtomicCoordinatesAndAtomicSpecies - diff --git a/example/Si-siesta/run_example.sh b/example/Si-siesta/run_example.sh index b19e9f48..700a2537 100644 --- a/example/Si-siesta/run_example.sh +++ b/example/Si-siesta/run_example.sh @@ -73,7 +73,7 @@ echo "LatticeConstant 1.0 Bohr">> Si.fdf echo "%include supercell-001.fdf" >> Si.fdf siesta < Si.fdf cd .. -phonopy --siesta -f disp-001/Si.FA -c Si.fdf +phonopy --siesta -f disp-001/Si.FA -c Si.fdf cat > band.conf << EOF ATOM_NAME = Si O DIM = 3 3 3 diff --git a/example/Si/POSCAR-unitcell b/example/Si/POSCAR-unitcell index dc623ca4..dadaffd7 100644 --- a/example/Si/POSCAR-unitcell +++ b/example/Si/POSCAR-unitcell @@ -1,5 +1,5 @@ Si - 5.38930000000000 + 5.38930000000000 0.0000000000000000 0.5071343999939496 0.5071343999939496 0.5071343999939496 0.0000000000000000 0.5071343999939496 0.5071343999939496 0.5071343999939496 0.0000000000000000 diff --git a/example/Si/README b/example/Si/README index a3b90bb4..f459b646 100644 --- a/example/Si/README +++ b/example/Si/README @@ -1,4 +1,4 @@ -To create supercell(s) with displacement(s): +To create supercell(s) with displacement(s): % phonopy -d --dim 2 2 2 --pa auto -c POSCAR-unitcell diff --git a/example/SiO2-HP/FORCE_SETS b/example/SiO2-HP/FORCE_SETS index ab10892a..c57fe8e9 100644 --- a/example/SiO2-HP/FORCE_SETS +++ b/example/SiO2-HP/FORCE_SETS @@ -1,7 +1,7 @@ -48 -3 +48 +3 -1 +1 0.0083917510496061 0.0000000000000000 0.0054386132719136 -0.3006871000 0.0014419000 -0.2567419900 0.0321382000 0.0013891400 -0.0011799700 @@ -52,7 +52,7 @@ -0.0058292800 0.0022992900 0.0003588700 0.0079452100 -0.0076920000 -0.0037467200 -17 +17 0.0083917510496061 0.0000000000000000 0.0054386132719136 0.0481895300 0.0300753500 0.0164522500 -0.0101918800 0.0070846900 0.0057925900 @@ -103,7 +103,7 @@ -0.0001853000 0.0030230500 -0.0020407200 0.0011072100 -0.0003875400 -0.0000728300 -17 +17 -0.0083917510496061 0.0000000000000000 -0.0054386132719136 -0.0499209600 -0.0324577400 -0.0159920200 0.0102308900 -0.0070671300 -0.0056588000 @@ -152,4 +152,4 @@ -0.0118900700 0.0061743600 0.0127580400 -0.0375397600 -0.0070520800 -0.0265670900 0.0001046500 -0.0029328900 0.0020260100 - -0.0011462400 0.0004352700 0.0000692000 \ No newline at end of file + -0.0011462400 0.0004352700 0.0000692000 diff --git a/example/SiO2-HP/POSCAR-unitcell b/example/SiO2-HP/POSCAR-unitcell index 6433f298..9bbc9c66 100644 --- a/example/SiO2-HP/POSCAR-unitcell +++ b/example/SiO2-HP/POSCAR-unitcell @@ -1,5 +1,5 @@ -Si O - 1.00000000000000 +Si O + 1.00000000000000 4.0444481195475825 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.0444481195475825 0.0000000000000000 0.0000000000000000 0.0000000000000000 2.6211679887202837 @@ -11,7 +11,7 @@ Direct 0.6969917662673621 0.6969917662673621 0.0000000000000000 0.1969917662673621 0.8030082337326379 0.5000000000000000 0.8030082337326379 0.1969917662673621 0.5000000000000000 - + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/example/SnO2/BORN b/example/SnO2/BORN index 51796331..b675a81d 100644 --- a/example/SnO2/BORN +++ b/example/SnO2/BORN @@ -1,4 +1,4 @@ # epsilon and Z* of atoms 1 3 - 4.42038879 0.00000000 0.00000000 0.00000000 4.42038879 0.00000000 0.00000000 0.00000000 4.77663396 - 4.09429092 0.47310041 0.00000000 0.47310041 4.09429092 0.00000000 0.00000000 0.00000000 4.48212636 - -2.04714546 0.71774951 0.00000000 0.71774951 -2.04714546 0.00000000 0.00000000 0.00000000 -2.24106318 + 4.42038879 0.00000000 0.00000000 0.00000000 4.42038879 0.00000000 0.00000000 0.00000000 4.77663396 + 4.09429092 0.47310041 0.00000000 0.47310041 4.09429092 0.00000000 0.00000000 0.00000000 4.48212636 + -2.04714546 0.71774951 0.00000000 0.71774951 -2.04714546 0.00000000 0.00000000 0.00000000 -2.24106318 diff --git a/example/SnO2/FORCE_SETS b/example/SnO2/FORCE_SETS index 5cc0c29b..be850f56 100644 --- a/example/SnO2/FORCE_SETS +++ b/example/SnO2/FORCE_SETS @@ -1,7 +1,7 @@ -72 -3 +72 +3 -1 +1 0.0070326606024151 0.0000000000000000 0.0071092675326815 -0.1445219000 -0.0143616700 -0.2195052600 0.0137802900 0.0009428900 -0.0029398000 @@ -76,7 +76,7 @@ 0.0015611400 0.0006247600 -0.0022406100 -0.0018154200 -0.0044165600 -0.0067532200 -25 +25 0.0070326606024151 0.0000000000000000 0.0071092675326815 0.0015932100 -0.0002119700 0.0005950200 -0.0016498600 0.0004016900 0.0006702600 @@ -151,7 +151,7 @@ 0.0005208900 0.0004446300 0.0007251300 0.0005228100 0.0004322700 0.0007241100 -25 +25 -0.0070326606024151 0.0000000000000000 -0.0071092675326815 -0.0016148100 0.0002034900 -0.0006037700 0.0016622300 -0.0003992700 -0.0006726300 @@ -224,4 +224,4 @@ 0.0005881000 0.0003855800 -0.0021042300 0.0005834200 0.0004947600 -0.0021131800 0.0006338500 0.0007118800 -0.0007695900 - 0.0006343300 0.0007244200 -0.0007704900 \ No newline at end of file + 0.0006343300 0.0007244200 -0.0007704900 diff --git a/example/SnO2/README b/example/SnO2/README index c17dc155..403ad6ff 100644 --- a/example/SnO2/README +++ b/example/SnO2/README @@ -1,6 +1,6 @@ SnO2 rutile structure. Forces were calcualted using VASP with 500 eV cutoff energy and 4x4x6 k-point mesh for the unit cell. -The space group type is P4_2/mnm (136). This is a non-symmorphic space group and a screw axis of c exists. Usually slope of phonon band normal to the Brillouin zone boundary becomes zero, but there are some positive and negative slopes are found at the Brilloun zone boundary due to the screw symmetry operation. This can be watched by +The space group type is P4_2/mnm (136). This is a non-symmorphic space group and a screw axis of c exists. Usually slope of phonon band normal to the Brillouin zone boundary becomes zero, but there are some positive and negative slopes are found at the Brilloun zone boundary due to the screw symmetry operation. This can be watched by % phonopy --dim="2 2 3" --band="0 0 0 0 0 1" -p diff --git a/example/TiO2-anatase/FORCE_SETS b/example/TiO2-anatase/FORCE_SETS index 067c43d9..a05b05ea 100644 --- a/example/TiO2-anatase/FORCE_SETS +++ b/example/TiO2-anatase/FORCE_SETS @@ -1,7 +1,7 @@ -192 -4 +192 +4 -1 +1 0.0084570224972262 0.0000000000000000 0.0053365504290141 -0.1489324400 0.0000000000 -0.1034583700 0.0481698100 0.0000000000 0.0054564200 @@ -196,7 +196,7 @@ -0.0003333100 0.0003968200 0.0003394200 -0.0003203000 -0.0009595200 0.0000241500 -1 +1 -0.0084570224972262 0.0000000000000000 -0.0053365504290141 0.1518317400 0.0000000000 0.1057549200 -0.0480742600 0.0000000000 -0.0054780500 @@ -391,7 +391,7 @@ 0.0003340200 -0.0003985500 0.0002561100 0.0003219000 0.0009693100 0.0005817700 -65 +65 0.0064574127267021 0.0064574127267021 0.0040747566496726 0.0026731000 -0.0029152100 0.0069601500 -0.0032588600 -0.0006803800 0.0005912000 @@ -586,7 +586,7 @@ 0.0003327000 0.0000243600 0.0002678300 0.0000761400 0.0011848100 0.0000575600 -65 +65 -0.0064574127267021 -0.0064574127267021 -0.0040747566496726 -0.0026557600 0.0029544400 -0.0069804800 0.0032726300 0.0006779100 -0.0005948500 @@ -779,4 +779,4 @@ 0.0004631100 0.0009423400 0.0003601500 -0.0000650600 0.0012868900 0.0001521900 -0.0003339800 -0.0000239800 0.0003333500 - -0.0000749400 -0.0011957400 0.0005461800 \ No newline at end of file + -0.0000749400 -0.0011957400 0.0005461800 diff --git a/example/TiO2-anatase/README b/example/TiO2-anatase/README index 4e7894c4..e3669f92 100644 --- a/example/TiO2-anatase/README +++ b/example/TiO2-anatase/README @@ -3,4 +3,3 @@ Phonon calculation for TiO2-anatase. Supercell dimension is 4x4x2 and forces wer Band structure is drawn with Seek-Path (pip install seekpath is needed) by % phonopy band.conf -p --nac - diff --git a/example/ZnO/FORCE_SETS b/example/ZnO/FORCE_SETS index ebcff6cd..71286d7b 100644 --- a/example/ZnO/FORCE_SETS +++ b/example/ZnO/FORCE_SETS @@ -1,7 +1,7 @@ -32 -6 +32 +6 -1 +1 0.0100000000000000 0.0000000000000000 0.0000000000000000 -0.0975528900 0.0015419900 0.0015702600 0.0258815900 -0.0000029800 0.0005384200 @@ -36,7 +36,7 @@ -0.0005425700 0.0000002600 -0.0005379600 0.0005072600 -0.0000010400 -0.0005487200 -1 +1 0.0000000000000000 0.0000000000000000 0.0100000000000000 0.0000000000 0.0000000000 -0.0979502000 0.0000000000 -0.0032650500 -0.0086631000 @@ -71,7 +71,7 @@ 0.0000000000 -0.0010803900 -0.0059401900 0.0000000000 0.0000000000 -0.0028369700 -1 +1 0.0000000000000000 0.0000000000000000 -0.0100000000000000 0.0000000000 0.0000000000 0.0952682300 0.0000000000 0.0032586400 0.0096909700 @@ -106,7 +106,7 @@ 0.0000000000 0.0010762800 0.0048344200 0.0000000000 0.0000000000 0.0017335300 -17 +17 0.0100000000000000 0.0000000000000000 0.0000000000000000 0.0026652300 -0.0000097400 0.0005417600 -0.0027388300 -0.0000046000 0.0005394800 @@ -141,7 +141,7 @@ -0.0006364300 -0.0000122200 -0.0005222900 -0.0002327900 0.0000081600 -0.0005470400 -17 +17 0.0000000000000000 0.0000000000000000 0.0100000000000000 0.0000000000 0.0000000000 -0.0060048800 0.0000000000 -0.0024958700 -0.0026280200 @@ -176,7 +176,7 @@ 0.0000000000 -0.0066251900 0.0071599900 0.0000000000 0.0000000000 -0.0004224100 -17 +17 0.0000000000000000 0.0000000000000000 -0.0100000000000000 0.0000000000 0.0000000000 0.0070356800 0.0000000000 0.0024846700 0.0037146800 @@ -209,4 +209,4 @@ 0.0058031400 -0.0033504500 -0.0083157300 -0.0058031400 -0.0033504500 -0.0083157300 0.0000000000 0.0067008900 -0.0083157300 - 0.0000000000 0.0000000000 -0.0006404200 \ No newline at end of file + 0.0000000000 0.0000000000 -0.0006404200 diff --git a/example/ase/8Si-phonon.py b/example/ase/8Si-phonon.py deleted file mode 100644 index 9b794717..00000000 --- a/example/ase/8Si-phonon.py +++ /dev/null @@ -1,98 +0,0 @@ -from gpaw import GPAW, PW -from ase import Atoms -from phonopy import Phonopy -from phonopy.structure.atoms import PhonopyAtoms -import numpy as np - -def get_gpaw(kpts_size=None): - if kpts_size is None: - calc = GPAW(mode=PW(300), - kpts={'size': (2, 2, 2)}) - else: - calc = GPAW(mode=PW(300), - kpts={'size': kpts_size}) - return calc - -def get_crystal(): - a = 5.404 - cell = PhonopyAtoms(symbols=(['Si'] * 8), - cell=np.diag((a, a, a)), - scaled_positions=[(0, 0, 0), - (0, 0.5, 0.5), - (0.5, 0, 0.5), - (0.5, 0.5, 0), - (0.25, 0.25, 0.25), - (0.25, 0.75, 0.75), - (0.75, 0.25, 0.75), - (0.75, 0.75, 0.25)]) - return cell - -def phonopy_pre_process(cell, supercell_matrix=None): - - if supercell_matrix is None: - smat = [[2,0,0], [0,2,0], [0,0,2]], - else: - smat = supercell_matrix - phonon = Phonopy(cell, - smat, - primitive_matrix=[[0, 0.5, 0.5], - [0.5, 0, 0.5], - [0.5, 0.5, 0]]) - phonon.generate_displacements(distance=0.03) - print("[Phonopy] Atomic displacements:") - disps = phonon.get_displacements() - for d in disps: - print("[Phonopy] %d %s" % (d[0], d[1:])) - return phonon - -def run_gpaw(calc, phonon): - supercells = phonon.get_supercells_with_displacements() - # Force calculations by calculator - set_of_forces = [] - for scell in supercells: - cell = Atoms(symbols=scell.get_chemical_symbols(), - scaled_positions=scell.get_scaled_positions(), - cell=scell.get_cell(), - pbc=True) - cell.set_calculator(calc) - forces = cell.get_forces() - drift_force = forces.sum(axis=0) - print(("[Phonopy] Drift force:" + "%11.5f" * 3) % tuple(drift_force)) - # Simple translational invariance - for force in forces: - force -= drift_force / forces.shape[0] - set_of_forces.append(forces) - return set_of_forces - -def phonopy_post_process(phonon, set_of_forces): - phonon.produce_force_constants(forces=set_of_forces) - print('') - print("[Phonopy] Phonon frequencies at Gamma:") - for i, freq in enumerate(phonon.get_frequencies((0, 0, 0))): - print("[Phonopy] %3d: %10.5f THz" % (i + 1, freq)) # THz - - # DOS - phonon.set_mesh([21, 21, 21]) - phonon.set_total_DOS(tetrahedron_method=True) - print('') - print("[Phonopy] Phonon DOS:") - for omega, dos in np.array(phonon.get_total_DOS()).T: - print("%15.7f%15.7f" % (omega, dos)) - -def main(): - cell = get_crystal() - - # 1x1x1 supercell of conventional unit cell - calc = get_gpaw(kpts_size=(4, 4, 4)) - phonon = phonopy_pre_process(cell, supercell_matrix=np.eye(3, dtype='intc')) - - # # 2x2x2 supercell of conventional unit cell - # calc = get_gpaw(kpts_size=(2, 2, 2)) - # phonon = phonopy_pre_process(cell, - # supercell_matrix=(np.eye(3, dtype='intc') * 2)) - - set_of_forces = run_gpaw(calc, phonon) - phonopy_post_process(phonon, set_of_forces) - -if __name__ == "__main__": - main() diff --git a/example/diamond-FHI-aims/disp-001/aims.out b/example/diamond-FHI-aims/disp-001/aims.out index 21f49086..eb720ef9 100644 --- a/example/diamond-FHI-aims/disp-001/aims.out +++ b/example/diamond-FHI-aims/disp-001/aims.out @@ -154,19 +154,19 @@ | All pdtran() tests passed. Obtaining array dimensions for all initial allocations: - + ----------------------------------------------------------------------- Parsing control.in (first pass over file, find array dimensions only). The contents of control.in will be repeated verbatim below unless switched off by setting 'verbatim_writeout .false.' . in the first line of control.in . ----------------------------------------------------------------------- - + xc pw-lda k_grid 2 2 2 compute_forces .true. - - + + ################################################################################ # # FHI-aims code project @@ -246,19 +246,19 @@ # hydro 3 s 2 # hydro 3 p 6 # hydro 4 d 20 - + ----------------------------------------------------------------------- Completed first pass over input file control.in . ----------------------------------------------------------------------- - - + + ----------------------------------------------------------------------- Parsing geometry.in (first pass over file, find array dimensions only). The contents of geometry.in will be repeated verbatim below unless switched off by setting 'verbatim_writeout .false.' . in the first line of geometry.in . ----------------------------------------------------------------------- - + # geometry.in for FHI-aims # | generated by phonopy.FHIaims.write_aims() lattice_vector 7.1235442500000001 0.0000000000000000 0.0000000000000000 @@ -328,11 +328,11 @@ atom 4.4522151562500003 2.6713290937499998 6.2331012187499999 C atom 0.8904430312500000 6.2331012187499999 6.2331012187499999 C atom 4.4522151562500003 6.2331012187499999 6.2331012187499999 C - + ----------------------------------------------------------------------- Completed first pass over input file geometry.in . ----------------------------------------------------------------------- - + Basic array size parameters: | Number of species : 1 @@ -355,7 +355,7 @@ XC: Using Perdew-Wang parametrisation of Ceperley-Alder LDA. Found k-point grid: 2 2 2 Forces will be computed. - + Reading configuration options for species C . | Found nuclear charge : 6.0000 | Found atomic mass : 12.0107000000000 amu @@ -383,9 +383,9 @@ Species C : Using default innermost maximum threshold i_radial= 2 for radial functions. Species C : Default cutoff onset for free atom density etc. : 0.35000000E+01 AA. Species C : Basic radial grid will be enhanced according to radial_multiplier = 1, to contain 34 grid points. - + Finished reading input file 'control.in'. Consistency checks are next. - + MPI_IN_PLACE appears to work with this MPI implementation. | Keeping use_mpi_in_place .true. (see manual). Target number of points in a grid batch is not set. Defaulting to 100 @@ -652,7 +652,7 @@ | Total number of empty states used during s.c.f. cycle: 192 If you use a very high smearing, use empty_states (per atom!) in control.in to increase this value. - Structure-dependent array size parameters: + Structure-dependent array size parameters: | Maximum number of distinct radial functions : 6 | Maximum number of basis functions : 896 | Number of Kohn-Sham states (occupied + empty): 384 @@ -676,15 +676,15 @@ 2 1 2.0000 -0.196968 -5.3598 Creating fixed part of basis set: Ionic, confined, hydrogenic. - + C hydrogenic: - - List of hydrogenic basis orbitals: - n l effective z eigenvalue [eV] inner max. [A] outer max. [A] outer radius [A] + + List of hydrogenic basis orbitals: + n l effective z eigenvalue [eV] inner max. [A] outer max. [A] outer radius [A] 2 1 1.700000 -9.7616 1.230570 1.230570 4.607917 3 2 6.000000 -54.4224 0.792453 0.792453 3.883070 2 0 4.900000 -81.6679 0.082559 0.562749 3.078220 - + Adding cutoff potential to free-atom effective potential. Creating atomic-like basis functions for current effective potential. @@ -704,11 +704,11 @@ | Species C : atomic orbital 2 p accepted. | Species C : hydro orbital 2 p accepted. | Species C : hydro orbital 3 d accepted. - + Basis size parameters after reduction: | Total number of radial functions: 6 | Total number of basis functions : 896 - + Per-task memory consumption for arrays in subroutine allocate_ext: | 1.491428MB. Testing on-site integration grid accuracy. @@ -3120,7 +3120,7 @@ Evaluating new KS density using the density matrix Evaluating density matrix Time summed over all CPUs for getting density from density matrix: real work 82.380 s, elapsed 83.782 s - + Evaluating density-matrix-based force terms: batch-based integration Evaluating density matrix Evaluating density matrix @@ -4164,21 +4164,21 @@ | 63 0.940656257411107E-01 -0.223987652815166E-01 -0.223987634218606E-01 | 64 -0.772582469048027E-03 -0.100282886145243E-02 -0.100282849541995E-02 - ------------------------------------ - Start decomposition of the XC Energy - ------------------------------------ - X and C from original XC functional choice + ------------------------------------ + Start decomposition of the XC Energy + ------------------------------------ + X and C from original XC functional choice Hartree-Fock Energy : 0.000000000 Ha 0.000000000 eV X Energy : -301.919138817 Ha -8215.637774262 eV C Energy : -25.633833051 Ha -697.532087347 eV Total XC Energy : -327.552971868 Ha -8913.169861609 eV - ------------------------------------ - LDA X and C from self-consistent density + ------------------------------------ + LDA X and C from self-consistent density X Energy LDA : -301.919138817 Ha -8215.637774262 eV C Energy LDA : -25.633833051 Ha -697.532087347 eV - ------------------------------------ - End decomposition of the XC Energy - ------------------------------------ + ------------------------------------ + End decomposition of the XC Energy + ------------------------------------ ------------------------------------------------------------ |------------------------------------------------------ diff --git a/example/diamond-FHI-aims/disp-001/control.in b/example/diamond-FHI-aims/disp-001/control.in index dc7a263f..7ad792a7 100644 --- a/example/diamond-FHI-aims/disp-001/control.in +++ b/example/diamond-FHI-aims/disp-001/control.in @@ -50,7 +50,7 @@ compute_forces .true. ion_occ 2 p 1. ################################################################################ # -# Suggested additional basis functions. For production calculations, +# Suggested additional basis functions. For production calculations, # uncomment them one after another (the most important basis functions are # listed first). # diff --git a/example/diamond-FHI-aims/disp-001/geometry.in b/example/diamond-FHI-aims/disp-001/geometry.in index edd4259a..9e610b68 100644 --- a/example/diamond-FHI-aims/disp-001/geometry.in +++ b/example/diamond-FHI-aims/disp-001/geometry.in @@ -1,69 +1,69 @@ -# geometry.in for FHI-aims -# | generated by phonopy.FHIaims.write_aims() -lattice_vector 7.1235442500000001 0.0000000000000000 0.0000000000000000 -lattice_vector 0.0000000000000000 7.1235442500000001 0.0000000000000000 -lattice_vector 0.0000000000000000 0.0000000000000000 7.1235442500000001 -atom 0.0100000000000000 0.0000000000000000 0.0000000000000000 C -atom 3.5617721250000001 0.0000000000000000 0.0000000000000000 C -atom 0.0000000000000000 3.5617721250000001 0.0000000000000000 C -atom 3.5617721250000001 3.5617721250000001 0.0000000000000000 C -atom 0.0000000000000000 0.0000000000000000 3.5617721250000001 C -atom 3.5617721250000001 0.0000000000000000 3.5617721250000001 C -atom 0.0000000000000000 3.5617721250000001 3.5617721250000001 C -atom 3.5617721250000001 3.5617721250000001 3.5617721250000001 C -atom 0.8904430312500000 0.8904430312500000 0.8904430312500000 C -atom 4.4522151562500003 0.8904430312500000 0.8904430312500000 C -atom 0.8904430312500000 4.4522151562500003 0.8904430312500000 C -atom 4.4522151562500003 4.4522151562500003 0.8904430312500000 C -atom 0.8904430312500000 0.8904430312500000 4.4522151562500003 C -atom 4.4522151562500003 0.8904430312500000 4.4522151562500003 C -atom 0.8904430312500000 4.4522151562500003 4.4522151562500003 C -atom 4.4522151562500003 4.4522151562500003 4.4522151562500003 C -atom 1.7808860625000000 1.7808860625000000 0.0000000000000000 C -atom 5.3426581874999997 1.7808860625000000 0.0000000000000000 C -atom 1.7808860625000000 5.3426581874999997 0.0000000000000000 C -atom 5.3426581874999997 5.3426581874999997 0.0000000000000000 C -atom 1.7808860625000000 1.7808860625000000 3.5617721250000001 C -atom 5.3426581874999997 1.7808860625000000 3.5617721250000001 C -atom 1.7808860625000000 5.3426581874999997 3.5617721250000001 C -atom 5.3426581874999997 5.3426581874999997 3.5617721250000001 C -atom 2.6713290937499998 2.6713290937499998 0.8904430312500000 C -atom 6.2331012187499999 2.6713290937499998 0.8904430312500000 C -atom 2.6713290937499998 6.2331012187499999 0.8904430312500000 C -atom 6.2331012187499999 6.2331012187499999 0.8904430312500000 C -atom 2.6713290937499998 2.6713290937499998 4.4522151562500003 C -atom 6.2331012187499999 2.6713290937499998 4.4522151562500003 C -atom 2.6713290937499998 6.2331012187499999 4.4522151562500003 C -atom 6.2331012187499999 6.2331012187499999 4.4522151562500003 C -atom 1.7808860625000000 0.0000000000000000 1.7808860625000000 C -atom 5.3426581874999997 0.0000000000000000 1.7808860625000000 C -atom 1.7808860625000000 3.5617721250000001 1.7808860625000000 C -atom 5.3426581874999997 3.5617721250000001 1.7808860625000000 C -atom 1.7808860625000000 0.0000000000000000 5.3426581874999997 C -atom 5.3426581874999997 0.0000000000000000 5.3426581874999997 C -atom 1.7808860625000000 3.5617721250000001 5.3426581874999997 C -atom 5.3426581874999997 3.5617721250000001 5.3426581874999997 C -atom 2.6713290937499998 0.8904430312500000 2.6713290937499998 C -atom 6.2331012187499999 0.8904430312500000 2.6713290937499998 C -atom 2.6713290937499998 4.4522151562500003 2.6713290937499998 C -atom 6.2331012187499999 4.4522151562500003 2.6713290937499998 C -atom 2.6713290937499998 0.8904430312500000 6.2331012187499999 C -atom 6.2331012187499999 0.8904430312500000 6.2331012187499999 C -atom 2.6713290937499998 4.4522151562500003 6.2331012187499999 C -atom 6.2331012187499999 4.4522151562500003 6.2331012187499999 C -atom 0.0000000000000000 1.7808860625000000 1.7808860625000000 C -atom 3.5617721250000001 1.7808860625000000 1.7808860625000000 C -atom 0.0000000000000000 5.3426581874999997 1.7808860625000000 C -atom 3.5617721250000001 5.3426581874999997 1.7808860625000000 C -atom 0.0000000000000000 1.7808860625000000 5.3426581874999997 C -atom 3.5617721250000001 1.7808860625000000 5.3426581874999997 C -atom 0.0000000000000000 5.3426581874999997 5.3426581874999997 C -atom 3.5617721250000001 5.3426581874999997 5.3426581874999997 C -atom 0.8904430312500000 2.6713290937499998 2.6713290937499998 C -atom 4.4522151562500003 2.6713290937499998 2.6713290937499998 C -atom 0.8904430312500000 6.2331012187499999 2.6713290937499998 C -atom 4.4522151562500003 6.2331012187499999 2.6713290937499998 C -atom 0.8904430312500000 2.6713290937499998 6.2331012187499999 C -atom 4.4522151562500003 2.6713290937499998 6.2331012187499999 C -atom 0.8904430312500000 6.2331012187499999 6.2331012187499999 C -atom 4.4522151562500003 6.2331012187499999 6.2331012187499999 C +# geometry.in for FHI-aims +# | generated by phonopy.FHIaims.write_aims() +lattice_vector 7.1235442500000001 0.0000000000000000 0.0000000000000000 +lattice_vector 0.0000000000000000 7.1235442500000001 0.0000000000000000 +lattice_vector 0.0000000000000000 0.0000000000000000 7.1235442500000001 +atom 0.0100000000000000 0.0000000000000000 0.0000000000000000 C +atom 3.5617721250000001 0.0000000000000000 0.0000000000000000 C +atom 0.0000000000000000 3.5617721250000001 0.0000000000000000 C +atom 3.5617721250000001 3.5617721250000001 0.0000000000000000 C +atom 0.0000000000000000 0.0000000000000000 3.5617721250000001 C +atom 3.5617721250000001 0.0000000000000000 3.5617721250000001 C +atom 0.0000000000000000 3.5617721250000001 3.5617721250000001 C +atom 3.5617721250000001 3.5617721250000001 3.5617721250000001 C +atom 0.8904430312500000 0.8904430312500000 0.8904430312500000 C +atom 4.4522151562500003 0.8904430312500000 0.8904430312500000 C +atom 0.8904430312500000 4.4522151562500003 0.8904430312500000 C +atom 4.4522151562500003 4.4522151562500003 0.8904430312500000 C +atom 0.8904430312500000 0.8904430312500000 4.4522151562500003 C +atom 4.4522151562500003 0.8904430312500000 4.4522151562500003 C +atom 0.8904430312500000 4.4522151562500003 4.4522151562500003 C +atom 4.4522151562500003 4.4522151562500003 4.4522151562500003 C +atom 1.7808860625000000 1.7808860625000000 0.0000000000000000 C +atom 5.3426581874999997 1.7808860625000000 0.0000000000000000 C +atom 1.7808860625000000 5.3426581874999997 0.0000000000000000 C +atom 5.3426581874999997 5.3426581874999997 0.0000000000000000 C +atom 1.7808860625000000 1.7808860625000000 3.5617721250000001 C +atom 5.3426581874999997 1.7808860625000000 3.5617721250000001 C +atom 1.7808860625000000 5.3426581874999997 3.5617721250000001 C +atom 5.3426581874999997 5.3426581874999997 3.5617721250000001 C +atom 2.6713290937499998 2.6713290937499998 0.8904430312500000 C +atom 6.2331012187499999 2.6713290937499998 0.8904430312500000 C +atom 2.6713290937499998 6.2331012187499999 0.8904430312500000 C +atom 6.2331012187499999 6.2331012187499999 0.8904430312500000 C +atom 2.6713290937499998 2.6713290937499998 4.4522151562500003 C +atom 6.2331012187499999 2.6713290937499998 4.4522151562500003 C +atom 2.6713290937499998 6.2331012187499999 4.4522151562500003 C +atom 6.2331012187499999 6.2331012187499999 4.4522151562500003 C +atom 1.7808860625000000 0.0000000000000000 1.7808860625000000 C +atom 5.3426581874999997 0.0000000000000000 1.7808860625000000 C +atom 1.7808860625000000 3.5617721250000001 1.7808860625000000 C +atom 5.3426581874999997 3.5617721250000001 1.7808860625000000 C +atom 1.7808860625000000 0.0000000000000000 5.3426581874999997 C +atom 5.3426581874999997 0.0000000000000000 5.3426581874999997 C +atom 1.7808860625000000 3.5617721250000001 5.3426581874999997 C +atom 5.3426581874999997 3.5617721250000001 5.3426581874999997 C +atom 2.6713290937499998 0.8904430312500000 2.6713290937499998 C +atom 6.2331012187499999 0.8904430312500000 2.6713290937499998 C +atom 2.6713290937499998 4.4522151562500003 2.6713290937499998 C +atom 6.2331012187499999 4.4522151562500003 2.6713290937499998 C +atom 2.6713290937499998 0.8904430312500000 6.2331012187499999 C +atom 6.2331012187499999 0.8904430312500000 6.2331012187499999 C +atom 2.6713290937499998 4.4522151562500003 6.2331012187499999 C +atom 6.2331012187499999 4.4522151562500003 6.2331012187499999 C +atom 0.0000000000000000 1.7808860625000000 1.7808860625000000 C +atom 3.5617721250000001 1.7808860625000000 1.7808860625000000 C +atom 0.0000000000000000 5.3426581874999997 1.7808860625000000 C +atom 3.5617721250000001 5.3426581874999997 1.7808860625000000 C +atom 0.0000000000000000 1.7808860625000000 5.3426581874999997 C +atom 3.5617721250000001 1.7808860625000000 5.3426581874999997 C +atom 0.0000000000000000 5.3426581874999997 5.3426581874999997 C +atom 3.5617721250000001 5.3426581874999997 5.3426581874999997 C +atom 0.8904430312500000 2.6713290937499998 2.6713290937499998 C +atom 4.4522151562500003 2.6713290937499998 2.6713290937499998 C +atom 0.8904430312500000 6.2331012187499999 2.6713290937499998 C +atom 4.4522151562500003 6.2331012187499999 2.6713290937499998 C +atom 0.8904430312500000 2.6713290937499998 6.2331012187499999 C +atom 4.4522151562500003 2.6713290937499998 6.2331012187499999 C +atom 0.8904430312500000 6.2331012187499999 6.2331012187499999 C +atom 4.4522151562500003 6.2331012187499999 6.2331012187499999 C diff --git a/example/diamond-FHI-aims/geometry.in b/example/diamond-FHI-aims/geometry.in index 6feddb97..28a6e860 100644 --- a/example/diamond-FHI-aims/geometry.in +++ b/example/diamond-FHI-aims/geometry.in @@ -3,9 +3,9 @@ # Created using the Atomic Simulation Environment (ASE) # Tue Jan 28 14:12:55 2020 #======================================================= -lattice_vector 3.5617721250000001 0.0000000000000000 0.0000000000000000 -lattice_vector 0.0000000000000000 3.5617721250000001 0.0000000000000000 -lattice_vector 0.0000000000000000 0.0000000000000000 3.5617721250000001 +lattice_vector 3.5617721250000001 0.0000000000000000 0.0000000000000000 +lattice_vector 0.0000000000000000 3.5617721250000001 0.0000000000000000 +lattice_vector 0.0000000000000000 0.0000000000000000 3.5617721250000001 atom_frac 0.0000000000000000 0.0000000000000000 0.0000000000000000 C atom_frac 0.2500000000000000 0.2500000000000000 0.2500000000000000 C atom_frac 0.5000000000000000 0.5000000000000000 0.0000000000000000 C diff --git a/example/diamond-dftb/README b/example/diamond-dftb/README index 006bda0b..92803dc4 100644 --- a/example/diamond-dftb/README +++ b/example/diamond-dftb/README @@ -5,7 +5,7 @@ parameteters for carbon (https://www.dftb.org/parameters/download/pbc/pbc-0-3-cc/). 1) Create the (one) displaced supercell structure(s): - phonopy -d --dim="4 4 4" --dftb+ + phonopy -d --dim="4 4 4" --dftb+ 2) Run the supercell input with dftb+. This has been pre-calculated with DFTB+ version 18.2, with the required data stored in the file diff --git a/example/diamond-dftb/dftb_in.hsd b/example/diamond-dftb/dftb_in.hsd index 6bdaa625..93d5e1ab 100644 --- a/example/diamond-dftb/dftb_in.hsd +++ b/example/diamond-dftb/dftb_in.hsd @@ -7,9 +7,9 @@ Geometry = GenFormat { } Hamiltonian = DFTB { - + SCC = No # non-self-consistent, as diamond - + MaxAngularMomentum = { C = "p" # s and p functions, read parameter file for details } @@ -28,7 +28,7 @@ Hamiltonian = DFTB { 0 0 2 0.5 0.5 0.5 } - + } Options = { diff --git a/phonopy/__init__.py b/phonopy/__init__.py index 69389a43..4ea3be5e 100644 --- a/phonopy/__init__.py +++ b/phonopy/__init__.py @@ -1,3 +1,4 @@ +"""Phonon calculation code: Phonopy.""" # Copyright (C) 2015 Atsushi Togo # All rights reserved. # @@ -32,8 +33,8 @@ # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. -from phonopy.version import __version__ -from phonopy.api_phonopy import Phonopy -from phonopy.api_gruneisen import PhonopyGruneisen -from phonopy.api_qha import PhonopyQHA -from phonopy.cui.load import load +from phonopy.api_gruneisen import PhonopyGruneisen # noqa F401 +from phonopy.api_phonopy import Phonopy # noqa F401 +from phonopy.api_qha import PhonopyQHA # noqa F401 +from phonopy.cui.load import load # noqa F401 +from phonopy.version import __version__ # noqa F401 diff --git a/phonopy/api_gruneisen.py b/phonopy/api_gruneisen.py index efaac688..df89468b 100644 --- a/phonopy/api_gruneisen.py +++ b/phonopy/api_gruneisen.py @@ -1,3 +1,4 @@ +"""API of mode Grueneisen parameter calculation.""" # Copyright (C) 2015 Atsushi Togo # All rights reserved. # @@ -32,17 +33,25 @@ # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. -from phonopy.gruneisen import GruneisenMesh -from phonopy.gruneisen import GruneisenBandStructure -from phonopy.gruneisen import GruneisenThermalProperties +from phonopy.gruneisen.band_structure import GruneisenBandStructure +from phonopy.gruneisen.mesh import GruneisenMesh -class PhonopyGruneisen(object): - def __init__(self, - phonon, - phonon_plus, - phonon_minus, - delta_strain=None): +class PhonopyGruneisen: + """Class to calculate mode Grueneisen parameters.""" + + def __init__(self, phonon, phonon_plus, phonon_minus, delta_strain=None): + """Init method. + + Parameters + ---------- + phonon, phonon_plus, phonon_minus : Phonopy + Phonopy instances of the same crystal with differet volumes, + V_0, V_0 + dV, V_0 - dV. + delta_strain : float, optional + Default is None, which gives dV / V_0. + + """ self._phonon = phonon self._phonon_plus = phonon_plus self._phonon_minus = phonon_minus @@ -50,28 +59,31 @@ class PhonopyGruneisen(object): self._mesh = None self._band_structure = None - self._thermal_properties = None def get_phonon(self): + """Return Phonopy class instance at dV=0.""" return self._phonon - def set_mesh(self, - mesh, - shift=None, - is_time_reversal=True, - is_gamma_center=False, - is_mesh_symmetry=True): + def set_mesh( + self, + mesh, + shift=None, + is_time_reversal=True, + is_gamma_center=False, + is_mesh_symmetry=True, + ): + """Set sampling mesh.""" for phonon in (self._phonon, self._phonon_plus, self._phonon_minus): - if phonon.get_dynamical_matrix() is None: + if phonon.dynamical_matrix is None: print("Warning: Dynamical matrix has not yet built.") return False - symmetry = phonon.get_primitive_symmetry() - rotations = symmetry.get_pointgroup_operations() + symmetry = phonon.primitive_symmetry + rotations = symmetry.pointgroup_operations self._mesh = GruneisenMesh( - self._phonon.get_dynamical_matrix(), - self._phonon_plus.get_dynamical_matrix(), - self._phonon_minus.get_dynamical_matrix(), + self._phonon.dynamical_matrix, + self._phonon_plus.dynamical_matrix, + self._phonon_minus.dynamical_matrix, mesh, delta_strain=self._delta_strain, shift=shift, @@ -79,94 +91,86 @@ class PhonopyGruneisen(object): is_gamma_center=is_gamma_center, is_mesh_symmetry=is_mesh_symmetry, rotations=rotations, - factor=self._phonon.get_unit_conversion_factor()) + factor=self._phonon.unit_conversion_factor, + ) return True def get_mesh(self): + """Return mode Grueneisen parameters calculated on sampling mesh.""" if self._mesh is None: return None else: - return (self._mesh.get_qpoints(), - self._mesh.get_weights(), - self._mesh.get_frequencies(), - self._mesh.get_eigenvectors(), - self._mesh.get_gruneisen()) + return ( + self._mesh.get_qpoints(), + self._mesh.get_weights(), + self._mesh.get_frequencies(), + self._mesh.get_eigenvectors(), + self._mesh.get_gruneisen(), + ) def write_yaml_mesh(self): + """Write mesh sampling calculation results to file in yaml.""" self._mesh.write_yaml() def write_hdf5_mesh(self): + """Write mesh sampling calculation results to file in hdf5.""" self._mesh.write_hdf5() - def plot_mesh(self, - cutoff_frequency=None, - color_scheme=None, - marker='o', - markersize=None): + def plot_mesh( + self, cutoff_frequency=None, color_scheme=None, marker="o", markersize=None + ): + """Return pyplot of mesh sampling calculation results.""" import matplotlib.pyplot as plt + fig, ax = plt.subplots() - ax.xaxis.set_ticks_position('both') - ax.yaxis.set_ticks_position('both') - ax.xaxis.set_tick_params(which='both', direction='in') - ax.yaxis.set_tick_params(which='both', direction='in') - self._mesh.plot(plt, - cutoff_frequency=cutoff_frequency, - color_scheme=color_scheme, - marker=marker, - markersize=markersize) + ax.xaxis.set_ticks_position("both") + ax.yaxis.set_ticks_position("both") + ax.xaxis.set_tick_params(which="both", direction="in") + ax.yaxis.set_tick_params(which="both", direction="in") + self._mesh.plot( + plt, + cutoff_frequency=cutoff_frequency, + color_scheme=color_scheme, + marker=marker, + markersize=markersize, + ) return plt def set_band_structure(self, bands): + """Set band structure paths.""" self._band_structure = GruneisenBandStructure( bands, - self._phonon.get_dynamical_matrix(), - self._phonon_plus.get_dynamical_matrix(), - self._phonon_minus.get_dynamical_matrix(), + self._phonon.dynamical_matrix, + self._phonon_plus.dynamical_matrix, + self._phonon_minus.dynamical_matrix, delta_strain=self._delta_strain, - factor=self._phonon.get_unit_conversion_factor()) + factor=self._phonon.unit_conversion_factor, + ) def get_band_structure(self): + """Return band structure calculation results.""" band = self._band_structure - return (band.get_qpoints(), - band.get_distances(), - band.get_frequencies(), - band.get_eigenvectors(), - band.get_gruneisen()) + return ( + band.get_qpoints(), + band.get_distances(), + band.get_frequencies(), + band.get_eigenvectors(), + band.get_gruneisen(), + ) def write_yaml_band_structure(self): + """Write band structure calculation results to file in yaml.""" self._band_structure.write_yaml() - def plot_band_structure(self, - epsilon=1e-4, - color_scheme=None): + def plot_band_structure(self, epsilon=1e-4, color_scheme=None): + """Return pyplot of band structure calculation results.""" import matplotlib.pyplot as plt + fig, axarr = plt.subplots(2, 1) for ax in axarr: - ax.xaxis.set_ticks_position('both') - ax.yaxis.set_ticks_position('both') - ax.xaxis.set_tick_params(which='both', direction='in') - ax.yaxis.set_tick_params(which='both', direction='in') - self._band_structure.plot(axarr, - epsilon=epsilon, - color_scheme=color_scheme) + ax.xaxis.set_ticks_position("both") + ax.yaxis.set_ticks_position("both") + ax.xaxis.set_tick_params(which="both", direction="in") + ax.yaxis.set_tick_params(which="both", direction="in") + self._band_structure.plot(axarr, epsilon=epsilon, color_scheme=color_scheme) return plt - - def set_thermal_properties(self, - volumes, - t_step=2, - t_max=2004, - t_min=0, - cutoff_frequency=None): - self._thermal_properties = GruneisenThermalProperties( - self._mesh, - volumes, - t_step=t_step, - t_max=t_max, - t_min=t_min, - cutoff_frequency=cutoff_frequency) - - def get_thermal_properties(self): - return self._thermal_properties - - def write_yaml_thermal_properties(self, filename='thermal_properties'): - self._thermal_properties.write_yaml(filename=filename) diff --git a/phonopy/api_phonopy.py b/phonopy/api_phonopy.py index 16a4fe0e..6bb8d476 100644 --- a/phonopy/api_phonopy.py +++ b/phonopy/api_phonopy.py @@ -1,5 +1,4 @@ """Phonopy class.""" - # Copyright (C) 2015 Atsushi Togo # All rights reserved. # @@ -35,49 +34,61 @@ # POSSIBILITY OF SUCH DAMAGE. import sys -import warnings import textwrap +import warnings + import numpy as np -from phonopy.version import __version__ -from phonopy.interface.phonopy_yaml import PhonopyYaml -from phonopy.structure.atoms import PhonopyAtoms -from phonopy.structure.symmetry import Symmetry, symmetrize_borns_and_epsilon -from phonopy.structure.grid_points import length2mesh -from phonopy.structure.cells import ( - get_supercell, get_primitive, guess_primitive_matrix, - get_primitive_matrix, shape_supercell_matrix) -from phonopy.structure.dataset import ( - get_displacements_and_forces, forces_in_dataset) + from phonopy.harmonic.displacement import ( - get_least_displacements, directions_to_displacement_dataset, - get_random_displacements_dataset) -from phonopy.harmonic.force_constants import ( - symmetrize_force_constants, symmetrize_compact_force_constants, - show_drift_force_constants, cutoff_force_constants, - set_tensor_symmetry_PJ) + directions_to_displacement_dataset, + get_least_displacements, + get_random_displacements_dataset, +) +from phonopy.harmonic.dynamical_matrix import get_dynamical_matrix +from phonopy.harmonic.force_constants import cutoff_force_constants from phonopy.harmonic.force_constants import get_fc2 as get_phonopy_fc2 +from phonopy.harmonic.force_constants import ( + set_tensor_symmetry_PJ, + show_drift_force_constants, + symmetrize_compact_force_constants, + symmetrize_force_constants, +) from phonopy.interface.calculator import get_default_physical_units from phonopy.interface.fc_calculator import get_fc2 -from phonopy.harmonic.dynamical_matrix import get_dynamical_matrix -from phonopy.phonon.band_structure import ( - BandStructure, get_band_qpoints_by_seekpath) -from phonopy.phonon.thermal_properties import ThermalProperties -from phonopy.phonon.mesh import Mesh, IterMesh -from phonopy.units import VaspToTHz -from phonopy.phonon.dos import TotalDos, PartialDos -from phonopy.phonon.thermal_displacement import ( - ThermalDisplacements, ThermalDisplacementMatrices) -from phonopy.phonon.random_displacements import RandomDisplacements +from phonopy.interface.phonopy_yaml import PhonopyYaml from phonopy.phonon.animation import write_animation -from phonopy.phonon.modulation import Modulation -from phonopy.phonon.qpoints import QpointsPhonon -from phonopy.phonon.irreps import IrReps +from phonopy.phonon.band_structure import BandStructure, get_band_qpoints_by_seekpath +from phonopy.phonon.dos import ProjectedDos, TotalDos from phonopy.phonon.group_velocity import GroupVelocity +from phonopy.phonon.irreps import IrReps +from phonopy.phonon.mesh import IterMesh, Mesh +from phonopy.phonon.modulation import Modulation from phonopy.phonon.moment import PhononMoment +from phonopy.phonon.qpoints import QpointsPhonon +from phonopy.phonon.random_displacements import RandomDisplacements +from phonopy.phonon.thermal_displacement import ( + ThermalDisplacementMatrices, + ThermalDisplacements, +) +from phonopy.phonon.thermal_properties import ThermalProperties from phonopy.spectrum.dynamic_structure_factor import DynamicStructureFactor +from phonopy.structure.atoms import PhonopyAtoms +from phonopy.structure.cells import ( + Primitive, + get_primitive, + get_primitive_matrix, + get_supercell, + guess_primitive_matrix, + shape_supercell_matrix, +) +from phonopy.structure.dataset import forces_in_dataset, get_displacements_and_forces +from phonopy.structure.grid_points import length2mesh +from phonopy.structure.symmetry import Symmetry, symmetrize_borns_and_epsilon +from phonopy.units import VaspToTHz +from phonopy.version import __version__ -class Phonopy(object): +class Phonopy: """Phonopy main API given as a class. Attributes @@ -119,22 +130,24 @@ class Phonopy(object): """ - def __init__(self, - unitcell, - supercell_matrix=None, - primitive_matrix=None, - nac_params=None, - factor=VaspToTHz, - frequency_scale_factor=None, - dynamical_matrix_decimals=None, - force_constants_decimals=None, - group_velocity_delta_q=None, - symprec=1e-5, - is_symmetry=True, - store_dense_svecs=False, - calculator=None, - use_lapack_solver=False, - log_level=0): + def __init__( + self, + unitcell, + supercell_matrix=None, + primitive_matrix=None, + nac_params=None, + factor=VaspToTHz, + frequency_scale_factor=None, + dynamical_matrix_decimals=None, + force_constants_decimals=None, + group_velocity_delta_q=None, + symprec=1e-5, + is_symmetry=True, + store_dense_svecs=False, + calculator=None, + use_lapack_solver=False, + log_level=0, + ): """Init Phonopy API.""" self._symprec = symprec self._factor = factor @@ -149,11 +162,11 @@ class Phonopy(object): self._unitcell = PhonopyAtoms(atoms=unitcell) self._supercell_matrix = self._shape_supercell_matrix(supercell_matrix) if isinstance(primitive_matrix, str): - self._primitive_matrix = self._set_primitive_matrix( - primitive_matrix) + self._primitive_matrix = self._set_primitive_matrix(primitive_matrix) elif primitive_matrix is not None: - self._primitive_matrix = np.array(primitive_matrix, - dtype='double', order='c') + self._primitive_matrix = np.array( + primitive_matrix, dtype="double", order="c" + ) else: self._primitive_matrix = None self._supercell = None @@ -168,8 +181,7 @@ class Phonopy(object): self._search_primitive_symmetry() # displacements - self._displacement_dataset = {'natom': - self._supercell.get_number_of_atoms()} + self._displacement_dataset = {"natom": self._supercell.get_number_of_atoms()} self._supercells_with_displacements = None # set_force_constants or set_forces @@ -230,13 +242,14 @@ class Phonopy(object): def get_version(self): """Return phonopy release version number.""" - warnings.warn("Phonopy.get_version() is deprecated." - "Use Phonopy.version attribute.", - DeprecationWarning) + warnings.warn( + "Phonopy.get_version() is deprecated." "Use Phonopy.version attribute.", + DeprecationWarning, + ) return self.version @property - def primitive(self): + def primitive(self) -> Primitive: """Return primitive cell. Primitive @@ -247,9 +260,10 @@ class Phonopy(object): def get_primitive(self): """Return primitive cell.""" - warnings.warn("Phonopy.get_primitive() is deprecated." - "Use Phonopy.primitive attribute.", - DeprecationWarning) + warnings.warn( + "Phonopy.get_primitive() is deprecated." "Use Phonopy.primitive attribute.", + DeprecationWarning, + ) return self.primitive @property @@ -264,16 +278,19 @@ class Phonopy(object): def get_unitcell(self): """Return input unit cell.""" - warnings.warn("Phonopy.get_unitcell() is deprecated." - "Use Phonopy.unitcell attribute.", - DeprecationWarning) + warnings.warn( + "Phonopy.get_unitcell() is deprecated." "Use Phonopy.unitcell attribute.", + DeprecationWarning, + ) return self.unitcell def set_unitcell(self, unitcell): """Set input unit cell.""" - warnings.warn("Phonopy.set_unitcell() is deprecated." - "No way to set unit cell will be provided.", - DeprecationWarning) + warnings.warn( + "Phonopy.set_unitcell() is deprecated." + "No way to set unit cell will be provided.", + DeprecationWarning, + ) self._unitcell = unitcell self._build_supercell() self._build_primitive_cell() @@ -293,9 +310,10 @@ class Phonopy(object): def get_supercell(self): """Return supercell.""" - warnings.warn("Phonopy.get_supercell() is deprecated." - "Use Phonopy.supercell attribute.", - DeprecationWarning) + warnings.warn( + "Phonopy.get_supercell() is deprecated." "Use Phonopy.supercell attribute.", + DeprecationWarning, + ) return self.supercell @property @@ -310,9 +328,10 @@ class Phonopy(object): def get_symmetry(self): """Return symmetry of supercell.""" - warnings.warn("Phonopy.get_symmetry() is deprecated." - "Use Phonopy.symmetry attribute.", - DeprecationWarning) + warnings.warn( + "Phonopy.get_symmetry() is deprecated." "Use Phonopy.symmetry attribute.", + DeprecationWarning, + ) return self.symmetry @property @@ -327,9 +346,11 @@ class Phonopy(object): def get_primitive_symmetry(self): """Return symmetry of primitive cell.""" - warnings.warn("Phonopy.get_primitive_symmetry() is deprecated." - "Use Phonopy.primitive_symmetry attribute.", - DeprecationWarning) + warnings.warn( + "Phonopy.get_primitive_symmetry() is deprecated." + "Use Phonopy.primitive_symmetry attribute.", + DeprecationWarning, + ) return self.primitive_symmetry @property @@ -345,9 +366,11 @@ class Phonopy(object): def get_supercell_matrix(self): """Return transformation matrix to supercell cell from unit cell.""" - warnings.warn("Phonopy.get_supercell_matrix() is deprecated." - "Use Phonopy.supercell_matrix attribute.", - DeprecationWarning) + warnings.warn( + "Phonopy.get_supercell_matrix() is deprecated." + "Use Phonopy.supercell_matrix attribute.", + DeprecationWarning, + ) return self.supercell_matrix @property @@ -363,9 +386,11 @@ class Phonopy(object): def get_primitive_matrix(self): """Return transformation matrix to primitive cell from unit cell.""" - warnings.warn("Phonopy.get_primitive_matrix() is deprecated." - "Use Phonopy.primitive_matrix attribute.", - DeprecationWarning) + warnings.warn( + "Phonopy.get_primitive_matrix() is deprecated." + "Use Phonopy.primitive_matrix attribute.", + DeprecationWarning, + ) return self.primitive_matrix @property @@ -385,9 +410,11 @@ class Phonopy(object): def get_unit_conversion_factor(self): """Return phonon frequency unit conversion factor.""" - warnings.warn("Phonopy.get_unit_conversion_factor() is deprecated." - "Use Phonopy.unit_conversion_factor attribute.", - DeprecationWarning) + warnings.warn( + "Phonopy.get_unit_conversion_factor() is deprecated." + "Use Phonopy.unit_conversion_factor attribute.", + DeprecationWarning, + ) return self.unit_conversion_factor @property @@ -439,13 +466,13 @@ class Phonopy(object): def dataset(self, dataset): if dataset is None: self._displacement_dataset = None - elif 'first_atoms' in dataset: + elif "first_atoms" in dataset: self._displacement_dataset = dataset - elif 'displacements' in dataset: + elif "displacements" in dataset: self._displacement_dataset = {} - self.displacements = dataset['displacements'] - if 'forces' in dataset: - self.forces = dataset['forces'] + self.displacements = dataset["displacements"] + if "forces" in dataset: + self.forces = dataset["forces"] else: raise RuntimeError("Data format of dataset is wrong.") @@ -454,23 +481,29 @@ class Phonopy(object): @property def displacement_dataset(self): """Return dataset to store displacements and forces.""" - warnings.warn("Phonopy.displacement_dataset attribute is deprecated." - "Use Phonopy.dataset attribute.", - DeprecationWarning) + warnings.warn( + "Phonopy.displacement_dataset attribute is deprecated." + "Use Phonopy.dataset attribute.", + DeprecationWarning, + ) return self.dataset def get_displacement_dataset(self): """Return dataset to store displacements and forces.""" - warnings.warn("Phonopy.get_displacement_dataset() is deprecated." - "Use Phonopy.dataset attribute.", - DeprecationWarning) + warnings.warn( + "Phonopy.get_displacement_dataset() is deprecated." + "Use Phonopy.dataset attribute.", + DeprecationWarning, + ) return self.dataset def set_displacement_dataset(self, displacement_dataset): """Set displacements.""" - warnings.warn("Phonopy.set_displacement_dataset() is deprecated." - "Use Phonopy.dataset attribute.", - DeprecationWarning) + warnings.warn( + "Phonopy.set_displacement_dataset() is deprecated." + "Use Phonopy.dataset attribute.", + DeprecationWarning, + ) self.dataset = displacement_dataset @property @@ -504,31 +537,33 @@ class Phonopy(object): """ disps = [] - if 'first_atoms' in self._displacement_dataset: - for disp in self._displacement_dataset['first_atoms']: - x = disp['displacement'] - disps.append([disp['number'], x[0], x[1], x[2]]) - elif 'displacements' in self._displacement_dataset: - disps = self._displacement_dataset['displacements'] + if "first_atoms" in self._displacement_dataset: + for disp in self._displacement_dataset["first_atoms"]: + x = disp["displacement"] + disps.append([disp["number"], x[0], x[1], x[2]]) + elif "displacements" in self._displacement_dataset: + disps = self._displacement_dataset["displacements"] return disps @displacements.setter def displacements(self, displacements): - disp = np.array(displacements, dtype='double', order='C') + disp = np.array(displacements, dtype="double", order="C") if disp.ndim != 3 or disp.shape[1:] != (len(self._supercell), 3): raise RuntimeError("Array shape of displacements is incorrect.") - if 'first_atoms' in self._displacement_dataset: + if "first_atoms" in self._displacement_dataset: raise RuntimeError("This displacement format is not supported.") - self._displacement_dataset['displacements'] = disp + self._displacement_dataset["displacements"] = disp def get_displacements(self): """Return displacements in supercells.""" - warnings.warn("Phonopy.get_displacements() is deprecated." - "Use Phonopy.displacements attribute.", - DeprecationWarning) + warnings.warn( + "Phonopy.get_displacements() is deprecated." + "Use Phonopy.displacements attribute.", + DeprecationWarning, + ) return self.displacements @property @@ -561,9 +596,11 @@ class Phonopy(object): fc_shape = force_constants.shape if fc_shape[0] != fc_shape[1]: if len(self._primitive) != fc_shape[0]: - msg = ("Force constants shape disagrees with crystal " - "structure setting. This may be due to " - "PRIMITIVE_AXIS.") + msg = ( + "Force constants shape disagrees with crystal " + "structure setting. This may be due to " + "PRIMITIVE_AXIS." + ) raise RuntimeError(msg) self._force_constants = force_constants @@ -572,28 +609,33 @@ class Phonopy(object): def get_force_constants(self): """Return supercell force constants.""" - warnings.warn("Phonopy.get_force_constants() is deprecated." - "Use Phonopy.force_constants attribute.", - DeprecationWarning) + warnings.warn( + "Phonopy.get_force_constants() is deprecated." + "Use Phonopy.force_constants attribute.", + DeprecationWarning, + ) return self.force_constants def set_force_constants(self, force_constants, show_drift=True): """Set force constants.""" - warnings.warn("Phonopy.set_force_constants() is deprecated." - "Use Phonopy.force_constants attribute.", - DeprecationWarning) + warnings.warn( + "Phonopy.set_force_constants() is deprecated." + "Use Phonopy.force_constants attribute.", + DeprecationWarning, + ) self.force_constants = force_constants if show_drift and self._log_level: - show_drift_force_constants(self._force_constants, - primitive=self._primitive) + show_drift_force_constants(self._force_constants, primitive=self._primitive) def set_force_constants_zero_with_radius(self, cutoff_radius): """Set zero to force constants within cutoff radius.""" - cutoff_force_constants(self._force_constants, - self._supercell, - self._primitive, - cutoff_radius, - symprec=self._symprec) + cutoff_force_constants( + self._force_constants, + self._supercell, + self._primitive, + cutoff_radius, + symprec=self._symprec, + ) if self._primitive.masses is not None: self._set_dynamical_matrix() @@ -614,15 +656,15 @@ class Phonopy(object): ] """ - if 'forces' in self._displacement_dataset: - return self._displacement_dataset['forces'] - elif 'first_atoms' in self._displacement_dataset: + if "forces" in self._displacement_dataset: + return self._displacement_dataset["forces"] + elif "first_atoms" in self._displacement_dataset: forces = [] - for disp in self._displacement_dataset['first_atoms']: - if 'forces' in disp: - forces.append(disp['forces']) + for disp in self._displacement_dataset["first_atoms"]: + if "forces" in disp: + forces.append(disp["forces"]) if forces: - return np.array(forces, dtype='double', order='C') + return np.array(forces, dtype="double", order="C") else: None else: @@ -630,23 +672,25 @@ class Phonopy(object): @forces.setter def forces(self, sets_of_forces): - if 'first_atoms' in self._displacement_dataset: - for disp, forces in zip(self._displacement_dataset['first_atoms'], - sets_of_forces): - disp['forces'] = forces - elif 'displacements' in self._displacement_dataset: - forces = np.array(sets_of_forces, dtype='double', order='C') + if "first_atoms" in self._displacement_dataset: + for disp, forces in zip( + self._displacement_dataset["first_atoms"], sets_of_forces + ): + disp["forces"] = forces + elif "displacements" in self._displacement_dataset: + forces = np.array(sets_of_forces, dtype="double", order="C") natom = len(self._supercell) if forces.ndim != 3 or forces.shape[1:] != (natom, 3): raise RuntimeError("Array shape of input forces is incorrect.") - self._displacement_dataset['forces'] = forces + self._displacement_dataset["forces"] = forces def set_forces(self, sets_of_forces): """Set forces of supercells.""" - warnings.warn("Phonopy.set_forces() is deprecated." - "Use Phonopy.forces attribute.", - DeprecationWarning) + warnings.warn( + "Phonopy.set_forces() is deprecated." "Use Phonopy.forces attribute.", + DeprecationWarning, + ) self.forces = sets_of_forces @property @@ -661,9 +705,11 @@ class Phonopy(object): def get_dynamical_matrix(self): """Return DynamicalMatrix instance.""" - warnings.warn("Phonopy.get_dynamical_matrix() is deprecated." - "Use Phonopy.dynamical_matrix attribute.", - DeprecationWarning) + warnings.warn( + "Phonopy.get_dynamical_matrix() is deprecated." + "Use Phonopy.dynamical_matrix attribute.", + DeprecationWarning, + ) return self.dynamical_matrix @property @@ -692,16 +738,20 @@ class Phonopy(object): def get_nac_params(self): """Return parameters for non-analytical term correction.""" - warnings.warn("Phonopy.get_nac_params() is deprecated." - "Use Phonopy.nac_params attribute.", - DeprecationWarning) + warnings.warn( + "Phonopy.get_nac_params() is deprecated." + "Use Phonopy.nac_params attribute.", + DeprecationWarning, + ) return self.nac_params def set_nac_params(self, nac_params): """Set parameters for non-analytical term correction.""" - warnings.warn("Phonopy.set_nac_params() is deprecated." - "Use Phonopy.nac_params attribute.", - DeprecationWarning) + warnings.warn( + "Phonopy.set_nac_params() is deprecated." + "Use Phonopy.nac_params attribute.", + DeprecationWarning, + ) self.nac_params = nac_params @property @@ -725,7 +775,8 @@ class Phonopy(object): warnings.warn( "Phonopy.get_supercells_with_displacements() is deprecated." "Use Phonopy.supercells_with_displacements attribute.", - DeprecationWarning) + DeprecationWarning, + ) return self.supercells_with_displacements @property @@ -799,9 +850,10 @@ class Phonopy(object): @property def partial_dos(self): """Return PartialDos instance.""" - warnings.warn("Phonopy.partial_dos is deprecated." - "Use Phonopy.projected_dos.", - DeprecationWarning) + warnings.warn( + "Phonopy.partial_dos is deprecated." "Use Phonopy.projected_dos.", + DeprecationWarning, + ) return self.projected_dos @property @@ -831,15 +883,17 @@ class Phonopy(object): """Set masses of primitive cell atoms.""" self.masses = masses - def generate_displacements(self, - distance=0.01, - is_plusminus='auto', - is_diagonal=True, - is_trigonal=False, - number_of_snapshots=None, - random_seed=None, - temperature=None, - cutoff_frequency=None): + def generate_displacements( + self, + distance=0.01, + is_plusminus="auto", + is_diagonal=True, + is_trigonal=False, + number_of_snapshots=None, + random_seed=None, + temperature=None, + cutoff_frequency=None, + ): """Generate displacement dataset. There are two modes, finite difference method with systematic @@ -891,44 +945,52 @@ class Phonopy(object): this value. """ - if (np.issubdtype(type(number_of_snapshots), np.integer) and - number_of_snapshots > 0): # noqa: E129 + if ( + np.issubdtype(type(number_of_snapshots), np.integer) + and number_of_snapshots > 0 + ): # noqa: E129 if temperature is None: displacement_dataset = get_random_displacements_dataset( number_of_snapshots, distance, len(self._supercell), - random_seed=random_seed) + random_seed=random_seed, + ) else: self.run_random_displacements( temperature, number_of_snapshots=number_of_snapshots, random_seed=random_seed, - cutoff_frequency=cutoff_frequency) + cutoff_frequency=cutoff_frequency, + ) units = get_default_physical_units(self._calculator) d = np.array( - self._random_displacements.u / units['distance_to_A'], - dtype='double', order='C') - displacement_dataset = {'displacements': d} + self._random_displacements.u / units["distance_to_A"], + dtype="double", + order="C", + ) + displacement_dataset = {"displacements": d} else: displacement_directions = get_least_displacements( self._symmetry, is_plusminus=is_plusminus, is_diagonal=is_diagonal, is_trigonal=is_trigonal, - log_level=self._log_level) + log_level=self._log_level, + ) displacement_dataset = directions_to_displacement_dataset( - displacement_directions, - distance, - self._supercell) + displacement_directions, distance, self._supercell + ) self.dataset = displacement_dataset - def produce_force_constants(self, - forces=None, - calculate_full_force_constants=True, - fc_calculator=None, - fc_calculator_options=None, - show_drift=True): + def produce_force_constants( + self, + forces=None, + calculate_full_force_constants=True, + fc_calculator=None, + fc_calculator_options=None, + show_drift=True, + ): """Compute supercell force constants from forces-displacements dataset. Supercell force constants are computed from forces and displacements. @@ -958,28 +1020,29 @@ class Phonopy(object): self.forces = forces # A primitive check if 'forces' key is in displacement_dataset. - if 'first_atoms' in self._displacement_dataset: - for disp in self._displacement_dataset['first_atoms']: - if 'forces' not in disp: + if "first_atoms" in self._displacement_dataset: + for disp in self._displacement_dataset["first_atoms"]: + if "forces" not in disp: raise RuntimeError("Forces are not yet set.") - elif 'forces' not in self._displacement_dataset: + elif "forces" not in self._displacement_dataset: raise RuntimeError("Forces are not yet set.") if calculate_full_force_constants: self._run_force_constants_from_forces( fc_calculator=fc_calculator, fc_calculator_options=fc_calculator_options, - decimals=self._force_constants_decimals) + decimals=self._force_constants_decimals, + ) else: self._run_force_constants_from_forces( distributed_atom_list=self._primitive.p2s_map, fc_calculator=fc_calculator, fc_calculator_options=fc_calculator_options, - decimals=self._force_constants_decimals) + decimals=self._force_constants_decimals, + ) if show_drift and self._log_level: - show_drift_force_constants(self._force_constants, - primitive=self._primitive) + show_drift_force_constants(self._force_constants, primitive=self._primitive) if self._primitive.masses is not None: self._set_dynamical_matrix() @@ -1005,14 +1068,14 @@ class Phonopy(object): if self._force_constants.shape[0] == self._force_constants.shape[1]: symmetrize_force_constants(self._force_constants, level=level) else: - symmetrize_compact_force_constants(self._force_constants, - self._primitive, - level=level) + symmetrize_compact_force_constants( + self._force_constants, self._primitive, level=level + ) if show_drift and self._log_level: sys.stdout.write("Max drift after symmetrization by translation: ") - show_drift_force_constants(self._force_constants, - primitive=self._primitive, - values_only=True) + show_drift_force_constants( + self._force_constants, primitive=self._primitive, values_only=True + ) if self._primitive.masses is not None: self._set_dynamical_matrix() @@ -1029,16 +1092,18 @@ class Phonopy(object): Drift forces are displayed when True. Default is True. """ - set_tensor_symmetry_PJ(self._force_constants, - self._supercell.cell.T, - self._supercell.scaled_positions, - self._symmetry) + set_tensor_symmetry_PJ( + self._force_constants, + self._supercell.cell.T, + self._supercell.scaled_positions, + self._symmetry, + ) if show_drift and self._log_level: sys.stdout.write("Max drift after symmetrization by space group: ") - show_drift_force_constants(self._force_constants, - primitive=self._primitive, - values_only=True) + show_drift_force_constants( + self._force_constants, primitive=self._primitive, values_only=True + ) if self._primitive.masses is not None: self._set_dynamical_matrix() @@ -1068,7 +1133,7 @@ class Phonopy(object): """ self._set_dynamical_matrix() if self._dynamical_matrix is None: - msg = ("Dynamical matrix has not yet built.") + msg = "Dynamical matrix has not yet built." raise RuntimeError(msg) self._dynamical_matrix.run(q) @@ -1093,7 +1158,7 @@ class Phonopy(object): """ self._set_dynamical_matrix() if self._dynamical_matrix is None: - msg = ("Dynamical matrix has not yet built.") + msg = "Dynamical matrix has not yet built." raise RuntimeError(msg) self._dynamical_matrix.run(q) @@ -1133,7 +1198,7 @@ class Phonopy(object): """ self._set_dynamical_matrix() if self._dynamical_matrix is None: - msg = ("Dynamical matrix has not yet built.") + msg = "Dynamical matrix has not yet built." raise RuntimeError(msg) self._dynamical_matrix.run(q) @@ -1150,14 +1215,16 @@ class Phonopy(object): return np.array(frequencies) * self._factor, eigenvectors # Band structure - def run_band_structure(self, - paths, - with_eigenvectors=False, - with_group_velocities=False, - is_band_connection=False, - path_connections=None, - labels=None, - is_legacy_plot=False): + def run_band_structure( + self, + paths, + with_eigenvectors=False, + with_group_velocities=False, + is_band_connection=False, + path_connections=None, + labels=None, + is_legacy_plot=False, + ): """Run phonon band structure calculation. Parameters @@ -1189,7 +1256,7 @@ class Phonopy(object): """ if self._dynamical_matrix is None: - msg = ("Dynamical matrix has not yet built.") + msg = "Dynamical matrix has not yet built." raise RuntimeError(msg) if with_group_velocities: @@ -1208,30 +1275,38 @@ class Phonopy(object): path_connections=path_connections, labels=labels, is_legacy_plot=is_legacy_plot, - factor=self._factor) + factor=self._factor, + ) - def set_band_structure(self, - bands, - is_eigenvectors=False, - is_band_connection=False, - path_connections=None, - labels=None, - is_legacy_plot=False): + def set_band_structure( + self, + bands, + is_eigenvectors=False, + is_band_connection=False, + path_connections=None, + labels=None, + is_legacy_plot=False, + ): """Calculate phonon band structure.""" - warnings.warn("Phonopy.set_band_structure() is deprecated. " - "Use Phonopy.run_band_structure().", DeprecationWarning) + warnings.warn( + "Phonopy.set_band_structure() is deprecated. " + "Use Phonopy.run_band_structure().", + DeprecationWarning, + ) if self._group_velocity is None: with_group_velocities = False else: with_group_velocities = True - self.run_band_structure(bands, - with_eigenvectors=is_eigenvectors, - with_group_velocities=with_group_velocities, - is_band_connection=is_band_connection, - path_connections=path_connections, - labels=labels, - is_legacy_plot=is_legacy_plot) + self.run_band_structure( + bands, + with_eigenvectors=is_eigenvectors, + with_group_velocities=with_group_velocities, + is_band_connection=is_band_connection, + path_connections=path_connections, + labels=labels, + is_legacy_plot=is_legacy_plot, + ) def get_band_structure_dict(self): """Return calculated band structures. @@ -1269,14 +1344,16 @@ class Phonopy(object): """ if self._band_structure is None: - msg = ("Phonopy.run_band_structure() has to be done.") + msg = "Phonopy.run_band_structure() has to be done." raise RuntimeError(msg) - retdict = {'qpoints': self._band_structure.qpoints, - 'distances': self._band_structure.distances, - 'frequencies': self._band_structure.frequencies, - 'eigenvectors': self._band_structure.eigenvectors, - 'group_velocities': self._band_structure.group_velocities} + retdict = { + "qpoints": self._band_structure.qpoints, + "distances": self._band_structure.distances, + "frequencies": self._band_structure.frequencies, + "eigenvectors": self._band_structure.eigenvectors, + "group_velocities": self._band_structure.group_velocities, + } return retdict @@ -1313,27 +1390,33 @@ class Phonopy(object): shape=(q-points, bands, 3), dtype='double' """ - warnings.warn("Phonopy.get_band_structure() is deprecated. " - "Use Phonopy.get_band_structure_dict().", - DeprecationWarning) + warnings.warn( + "Phonopy.get_band_structure() is deprecated. " + "Use Phonopy.get_band_structure_dict().", + DeprecationWarning, + ) if self._band_structure is None: - msg = ("run_band_structure has to be done.") + msg = "run_band_structure has to be done." raise RuntimeError(msg) - retvals = (self._band_structure.qpoints, - self._band_structure.distances, - self._band_structure.frequencies, - self._band_structure.eigenvectors) + retvals = ( + self._band_structure.qpoints, + self._band_structure.distances, + self._band_structure.frequencies, + self._band_structure.eigenvectors, + ) return retvals - def auto_band_structure(self, - npoints=101, - with_eigenvectors=False, - with_group_velocities=False, - plot=False, - write_yaml=False, - filename="band.yaml"): + def auto_band_structure( + self, + npoints=101, + with_eigenvectors=False, + with_group_velocities=False, + plot=False, + write_yaml=False, + filename="band.yaml", + ): """Conveniently calculate and draw band structure. Parameters @@ -1359,13 +1442,16 @@ class Phonopy(object): """ bands, labels, path_connections = get_band_qpoints_by_seekpath( - self._primitive, npoints, is_const_interval=True) - self.run_band_structure(bands, - with_eigenvectors=with_eigenvectors, - with_group_velocities=with_group_velocities, - path_connections=path_connections, - labels=labels, - is_legacy_plot=False) + self._primitive, npoints, is_const_interval=True + ) + self.run_band_structure( + bands, + with_eigenvectors=with_eigenvectors, + with_group_velocities=with_group_velocities, + path_connections=path_connections, + labels=labels, + is_legacy_plot=False, + ) if write_yaml: self.write_yaml_band_structure(filename=filename) if plot: @@ -1383,25 +1469,27 @@ class Phonopy(object): if self._band_structure.labels: from matplotlib import rc - rc('text', usetex=True) + + rc("text", usetex=True) if self._band_structure.is_legacy_plot: fig, axs = plt.subplots(1, 1) else: from mpl_toolkits.axes_grid1 import ImageGrid - n = len([x for x in self._band_structure.path_connections - if not x]) + + n = len([x for x in self._band_structure.path_connections if not x]) fig = plt.figure() - axs = ImageGrid(fig, 111, # similar to subplot(111) - nrows_ncols=(1, n), - axes_pad=0.11, - label_mode="L") + axs = ImageGrid( + fig, + 111, # similar to subplot(111) + nrows_ncols=(1, n), + axes_pad=0.11, + label_mode="L", + ) self._band_structure.plot(axs) return plt - def write_hdf5_band_structure(self, - comment=None, - filename="band.hdf5"): + def write_hdf5_band_structure(self, comment=None, filename="band.hdf5"): """Write band structure in hdf5 format. Parameters @@ -1414,10 +1502,7 @@ class Phonopy(object): """ self._band_structure.write_hdf5(comment=comment, filename=filename) - def write_yaml_band_structure(self, - comment=None, - filename=None, - compression=None): + def write_yaml_band_structure(self, comment=None, filename=None, compression=None): """Write band structure in yaml. Parameters @@ -1434,19 +1519,21 @@ class Phonopy(object): text in respective compression methods. """ - self._band_structure.write_yaml(comment=comment, - filename=filename, - compression=compression) + self._band_structure.write_yaml( + comment=comment, filename=filename, compression=compression + ) - def init_mesh(self, - mesh=100.0, - shift=None, - is_time_reversal=True, - is_mesh_symmetry=True, - with_eigenvectors=False, - with_group_velocities=False, - is_gamma_center=False, - use_iter_mesh=False): + def init_mesh( + self, + mesh=100.0, + shift=None, + is_time_reversal=True, + is_mesh_symmetry=True, + with_eigenvectors=False, + with_group_velocities=False, + is_gamma_center=False, + use_iter_mesh=False, + ): """Initialize mesh sampling phonon calculation without starting to run. Phonon calculation starts explicitly with calling Mesh.run() or @@ -1505,9 +1592,7 @@ class Phonopy(object): else: if self._primitive_symmetry is not None: rots = self._primitive_symmetry.get_pointgroup_operations() - mesh_nums = length2mesh(mesh, - self._primitive.cell, - rotations=rots) + mesh_nums = length2mesh(mesh, self._primitive.cell, rotations=rots) else: mesh_nums = length2mesh(mesh, self._primitive.cell) _is_gamma_center = True @@ -1531,8 +1616,9 @@ class Phonopy(object): is_mesh_symmetry=is_mesh_symmetry, with_eigenvectors=with_eigenvectors, is_gamma_center=is_gamma_center, - rotations=self._primitive_symmetry.get_pointgroup_operations(), - factor=self._factor) + rotations=self._primitive_symmetry.pointgroup_operations, + factor=self._factor, + ) else: self._mesh = Mesh( self._dynamical_matrix, @@ -1543,40 +1629,47 @@ class Phonopy(object): with_eigenvectors=with_eigenvectors, is_gamma_center=_is_gamma_center, group_velocity=group_velocity, - rotations=self._primitive_symmetry.get_pointgroup_operations(), + rotations=self._primitive_symmetry.pointgroup_operations, factor=self._factor, - use_lapack_solver=self._use_lapack_solver) + use_lapack_solver=self._use_lapack_solver, + ) - def run_mesh(self, - mesh=100.0, - shift=None, - is_time_reversal=True, - is_mesh_symmetry=True, - with_eigenvectors=False, - with_group_velocities=False, - is_gamma_center=False): + def run_mesh( + self, + mesh=100.0, + shift=None, + is_time_reversal=True, + is_mesh_symmetry=True, + with_eigenvectors=False, + with_group_velocities=False, + is_gamma_center=False, + ): """Run mesh sampling phonon calculation. See the parameter details in Phonopy.init_mesh. """ - self.init_mesh(mesh=mesh, - shift=shift, - is_time_reversal=is_time_reversal, - is_mesh_symmetry=is_mesh_symmetry, - with_eigenvectors=with_eigenvectors, - with_group_velocities=with_group_velocities, - is_gamma_center=is_gamma_center) + self.init_mesh( + mesh=mesh, + shift=shift, + is_time_reversal=is_time_reversal, + is_mesh_symmetry=is_mesh_symmetry, + with_eigenvectors=with_eigenvectors, + with_group_velocities=with_group_velocities, + is_gamma_center=is_gamma_center, + ) self._mesh.run() - def set_mesh(self, - mesh, - shift=None, - is_time_reversal=True, - is_mesh_symmetry=True, - is_eigenvectors=False, - is_gamma_center=False, - run_immediately=True): + def set_mesh( + self, + mesh, + shift=None, + is_time_reversal=True, + is_mesh_symmetry=True, + is_eigenvectors=False, + is_gamma_center=False, + run_immediately=True, + ): """Run or initialize phonon calculations on sampling mesh grids. Parameters @@ -1607,29 +1700,35 @@ class Phonopy(object): usual usage. """ - warnings.warn("Phonopy.set_mesh is deprecated. " - "Use Phonopy.run_mesh.", DeprecationWarning) + warnings.warn( + "Phonopy.set_mesh is deprecated. " "Use Phonopy.run_mesh.", + DeprecationWarning, + ) if self._group_velocity is None: with_group_velocities = False else: with_group_velocities = True if run_immediately: - self.run_mesh(mesh, - shift=shift, - is_time_reversal=is_time_reversal, - is_mesh_symmetry=is_mesh_symmetry, - with_eigenvectors=is_eigenvectors, - with_group_velocities=with_group_velocities, - is_gamma_center=is_gamma_center) + self.run_mesh( + mesh, + shift=shift, + is_time_reversal=is_time_reversal, + is_mesh_symmetry=is_mesh_symmetry, + with_eigenvectors=is_eigenvectors, + with_group_velocities=with_group_velocities, + is_gamma_center=is_gamma_center, + ) else: - self.init_mesh(mesh, - shift=shift, - is_time_reversal=is_time_reversal, - is_mesh_symmetry=is_mesh_symmetry, - with_eigenvectors=is_eigenvectors, - with_group_velocities=with_group_velocities, - is_gamma_center=is_gamma_center) + self.init_mesh( + mesh, + shift=shift, + is_time_reversal=is_time_reversal, + is_mesh_symmetry=is_mesh_symmetry, + with_eigenvectors=is_eigenvectors, + with_group_velocities=with_group_velocities, + is_gamma_center=is_gamma_center, + ) def get_mesh_dict(self): """Return phonon properties calculated by mesh sampling. @@ -1669,46 +1768,55 @@ class Phonopy(object): """ if self._mesh is None: - msg = ("run_mesh has to be done.") + msg = "run_mesh has to be done." raise RuntimeError(msg) - retdict = {'qpoints': self._mesh.qpoints, - 'weights': self._mesh.weights, - 'frequencies': self._mesh.frequencies, - 'eigenvectors': self._mesh.eigenvectors, - 'group_velocities': self._mesh.group_velocities} + retdict = { + "qpoints": self._mesh.qpoints, + "weights": self._mesh.weights, + "frequencies": self._mesh.frequencies, + "eigenvectors": self._mesh.eigenvectors, + "group_velocities": self._mesh.group_velocities, + } return retdict def get_mesh(self): """Return phonon properties calculated by mesh sampling.""" - warnings.warn("Phonopy.get_mesh() is deprecated. " - "Use Phonopy.get_mesh_dict().", - DeprecationWarning) + warnings.warn( + "Phonopy.get_mesh() is deprecated. " "Use Phonopy.get_mesh_dict().", + DeprecationWarning, + ) if self._mesh is None: - msg = ("run_mesh has to be done.") + msg = "run_mesh has to be done." raise RuntimeError(msg) mesh_dict = self.get_mesh_dict() - return (mesh_dict['qpoints'], - mesh_dict['weights'], - mesh_dict['frequencies'], - mesh_dict['eigenvectors']) + return ( + mesh_dict["qpoints"], + mesh_dict["weights"], + mesh_dict["frequencies"], + mesh_dict["eigenvectors"], + ) def get_mesh_grid_info(self): """Return grid point information of mesh sampling.""" - warnings.warn("Phonopy.get_mesh_grid_info() is deprecated. " - "Use attributes of phonon.mesh instance.", - DeprecationWarning) + warnings.warn( + "Phonopy.get_mesh_grid_info() is deprecated. " + "Use attributes of phonon.mesh instance.", + DeprecationWarning, + ) if self._mesh is None: - msg = ("run_mesh has to be done.") + msg = "run_mesh has to be done." raise RuntimeError(msg) - return (self._mesh.grid_address, - self._mesh.ir_grid_points, - self._mesh.grid_mapping_table) + return ( + self._mesh.grid_address, + self._mesh.ir_grid_points, + self._mesh.grid_mapping_table, + ) def write_hdf5_mesh(self): """Write mesh calculation results in hdf5 format.""" @@ -1720,54 +1828,58 @@ class Phonopy(object): # Sampling mesh: # Solving dynamical matrices at q-points one-by-one as an iterator - def set_iter_mesh(self, - mesh, - shift=None, - is_time_reversal=True, - is_mesh_symmetry=True, - is_eigenvectors=False, - is_gamma_center=False): + def set_iter_mesh( + self, + mesh, + shift=None, + is_time_reversal=True, + is_mesh_symmetry=True, + is_eigenvectors=False, + is_gamma_center=False, + ): """Create an IterMesh instance. See set_mesh method. """ - warnings.warn("Phonopy.set_iter_mesh() is deprecated. " - "Use Phonopy.run_mesh() with use_iter_mesh=True.", - DeprecationWarning) + warnings.warn( + "Phonopy.set_iter_mesh() is deprecated. " + "Use Phonopy.run_mesh() with use_iter_mesh=True.", + DeprecationWarning, + ) - self.run_mesh(mesh=mesh, - shift=shift, - is_time_reversal=is_time_reversal, - is_mesh_symmetry=is_mesh_symmetry, - with_eigenvectors=is_eigenvectors, - is_gamma_center=is_gamma_center, - use_iter_mesh=True) + self.run_mesh( + mesh=mesh, + shift=shift, + is_time_reversal=is_time_reversal, + is_mesh_symmetry=is_mesh_symmetry, + with_eigenvectors=is_eigenvectors, + is_gamma_center=is_gamma_center, + use_iter_mesh=True, + ) # Plot band structure and DOS (PDOS) together def plot_band_structure_and_dos(self, pdos_indices=None): """Plot band structure and DOS.""" import matplotlib.pyplot as plt + if self._band_structure.labels: from matplotlib import rc - rc('text', usetex=True) + + rc("text", usetex=True) if self._band_structure.is_legacy_plot: import matplotlib.gridspec as gridspec + # plt.figure(figsize=(10, 6)) gs = gridspec.GridSpec(1, 2, width_ratios=[3, 1]) ax2 = plt.subplot(gs[0, 1]) if pdos_indices is None: - self._total_dos.plot(ax2, - ylabel="", - draw_grid=False, - flip_xy=True) + self._total_dos.plot(ax2, ylabel="", draw_grid=False, flip_xy=True) else: - self._pdos.plot(ax2, - indices=pdos_indices, - ylabel="", - draw_grid=False, - flip_xy=True) + self._pdos.plot( + ax2, indices=pdos_indices, ylabel="", draw_grid=False, flip_xy=True + ) ax2.set_xlim((0, None)) plt.setp(ax2.get_yticklabels(), visible=False) @@ -1778,44 +1890,49 @@ class Phonopy(object): plt.tight_layout() else: from mpl_toolkits.axes_grid1 import ImageGrid - n = len([x for x in self._band_structure.path_connections - if not x]) + 1 + + n = len([x for x in self._band_structure.path_connections if not x]) + 1 fig = plt.figure() - axs = ImageGrid(fig, 111, # similar to subplot(111) - nrows_ncols=(1, n), - axes_pad=0.11, - label_mode="L") + axs = ImageGrid( + fig, + 111, # similar to subplot(111) + nrows_ncols=(1, n), + axes_pad=0.11, + label_mode="L", + ) self._band_structure.plot(axs[:-1]) if pdos_indices is None: - self._total_dos.plot(axs[-1], - xlabel="", - ylabel="", - draw_grid=False, - flip_xy=True) + self._total_dos.plot( + axs[-1], xlabel="", ylabel="", draw_grid=False, flip_xy=True + ) else: - self._pdos.plot(axs[-1], - indices=pdos_indices, - xlabel="", - ylabel="", - draw_grid=False, - flip_xy=True) + self._pdos.plot( + axs[-1], + indices=pdos_indices, + xlabel="", + ylabel="", + draw_grid=False, + flip_xy=True, + ) xlim = axs[-1].get_xlim() ylim = axs[-1].get_ylim() aspect = (xlim[1] - xlim[0]) / (ylim[1] - ylim[0]) * 3 axs[-1].set_aspect(aspect) - axs[-1].axhline(y=0, linestyle=':', linewidth=0.5, color='b') + axs[-1].axhline(y=0, linestyle=":", linewidth=0.5, color="b") axs[-1].set_xlim((0, None)) return plt # Sampling at q-points - def run_qpoints(self, - q_points, - with_eigenvectors=False, - with_group_velocities=False, - with_dynamical_matrices=False, - nac_q_direction=None): + def run_qpoints( + self, + q_points, + with_eigenvectors=False, + with_group_velocities=False, + with_dynamical_matrices=False, + nac_q_direction=None, + ): """Run phonon calculation at specified q-points. Parameters @@ -1839,7 +1956,7 @@ class Phonopy(object): """ if self._dynamical_matrix is None: - msg = ("Dynamical matrix has not yet built.") + msg = "Dynamical matrix has not yet built." raise RuntimeError(msg) if with_group_velocities: @@ -1856,16 +1973,21 @@ class Phonopy(object): with_eigenvectors=with_eigenvectors, group_velocity=group_velocity, with_dynamical_matrices=with_dynamical_matrices, - factor=self._factor) + factor=self._factor, + ) - def set_qpoints_phonon(self, - q_points, - nac_q_direction=None, - is_eigenvectors=False, - write_dynamical_matrices=False): + def set_qpoints_phonon( + self, + q_points, + nac_q_direction=None, + is_eigenvectors=False, + write_dynamical_matrices=False, + ): """Run phonon calculation at specified q-points.""" - warnings.warn("Phonopy.set_qpoints_phonon() is deprecated. " - "Use Phonopy.run_qpoints().", DeprecationWarning) + warnings.warn( + "Phonopy.set_qpoints_phonon() is deprecated. " "Use Phonopy.run_qpoints().", + DeprecationWarning, + ) if self._group_velocity is None: with_group_velocities = False else: @@ -1875,7 +1997,8 @@ class Phonopy(object): with_eigenvectors=is_eigenvectors, with_group_velocities=with_group_velocities, with_dynamical_matrices=write_dynamical_matrices, - nac_q_direction=nac_q_direction) + nac_q_direction=nac_q_direction, + ) def get_qpoints_dict(self): """Return calculated phonon properties at q-points. @@ -1904,21 +2027,25 @@ class Phonopy(object): """ if self._qpoints is None: - msg = ("Phonopy.run_qpoints() has to be done.") + msg = "Phonopy.run_qpoints() has to be done." raise RuntimeError(msg) - return {'frequencies': self._qpoints.frequencies, - 'eigenvectors': self._qpoints.eigenvectors, - 'group_velocities': self._qpoints.group_velocities, - 'dynamical_matrices': self._qpoints.dynamical_matrices} + return { + "frequencies": self._qpoints.frequencies, + "eigenvectors": self._qpoints.eigenvectors, + "group_velocities": self._qpoints.group_velocities, + "dynamical_matrices": self._qpoints.dynamical_matrices, + } def get_qpoints_phonon(self): """Return phonon properties calculated at q-points.""" - warnings.warn("Phonopy.get_qpoints_phonon() is deprecated. " - "Use Phonopy.run_get_qpoints_dict().", - DeprecationWarning) + warnings.warn( + "Phonopy.get_qpoints_phonon() is deprecated. " + "Use Phonopy.run_get_qpoints_dict().", + DeprecationWarning, + ) qpt = self.get_qpoints_dict() - return (qpt['frequencies'], qpt['eigenvectors']) + return (qpt["frequencies"], qpt["eigenvectors"]) def write_hdf5_qpoints_phonon(self): """Write phonon properties calculated at q-points in hdf5 format.""" @@ -1929,12 +2056,14 @@ class Phonopy(object): self._qpoints.write_yaml() # DOS - def run_total_dos(self, - sigma=None, - freq_min=None, - freq_max=None, - freq_pitch=None, - use_tetrahedron_method=True): + def run_total_dos( + self, + sigma=None, + freq_min=None, + freq_max=None, + freq_pitch=None, + use_tetrahedron_method=True, + ): """Run total DOS calculation. Parameters @@ -1954,42 +2083,52 @@ class Phonopy(object): msg = "run_mesh has to be done before DOS calculation." raise RuntimeError(msg) - total_dos = TotalDos(self._mesh, - sigma=sigma, - use_tetrahedron_method=use_tetrahedron_method) + total_dos = TotalDos( + self._mesh, sigma=sigma, use_tetrahedron_method=use_tetrahedron_method + ) total_dos.set_draw_area(freq_min, freq_max, freq_pitch) total_dos.run() self._total_dos = total_dos - def set_total_DOS(self, - sigma=None, - freq_min=None, - freq_max=None, - freq_pitch=None, - tetrahedron_method=False): + def set_total_DOS( + self, + sigma=None, + freq_min=None, + freq_max=None, + freq_pitch=None, + tetrahedron_method=False, + ): """Run total DOS calculation.""" - warnings.warn("Phonopy.set_total_DOS() is deprecated. " - "Use Phonopy.run_total_DOS()", DeprecationWarning) + warnings.warn( + "Phonopy.set_total_DOS() is deprecated. " "Use Phonopy.run_total_DOS()", + DeprecationWarning, + ) - self.run_total_dos(sigma=sigma, - freq_min=freq_min, - freq_max=freq_max, - freq_pitch=freq_pitch, - use_tetrahedron_method=tetrahedron_method) + self.run_total_dos( + sigma=sigma, + freq_min=freq_min, + freq_max=freq_max, + freq_pitch=freq_pitch, + use_tetrahedron_method=tetrahedron_method, + ) - def auto_total_dos(self, - mesh=100.0, - is_time_reversal=True, - is_mesh_symmetry=True, - is_gamma_center=False, - plot=False, - write_dat=False, - filename="total_dos.dat"): + def auto_total_dos( + self, + mesh=100.0, + is_time_reversal=True, + is_mesh_symmetry=True, + is_gamma_center=False, + plot=False, + write_dat=False, + filename="total_dos.dat", + ): """Conveniently calculate and draw total DOS.""" - self.run_mesh(mesh=mesh, - is_time_reversal=is_time_reversal, - is_mesh_symmetry=is_mesh_symmetry, - is_gamma_center=is_gamma_center) + self.run_mesh( + mesh=mesh, + is_time_reversal=is_time_reversal, + is_mesh_symmetry=is_mesh_symmetry, + is_gamma_center=is_gamma_center, + ) self.run_total_dos() if write_dat: self.write_total_dos(filename=filename) @@ -2010,8 +2149,10 @@ class Phonopy(object): shape=(frequency_sampling_points, ), dtype='double' """ - return {'frequency_points': self._total_dos.frequency_points, - 'total_dos': self._total_dos.dos} + return { + "frequency_points": self._total_dos.frequency_points, + "total_dos": self._total_dos.dos, + } def get_total_DOS(self): """Return total DOS. @@ -2026,17 +2167,21 @@ class Phonopy(object): shape=(frequency_sampling_points, ), dtype='double' """ - warnings.warn("Phonopy.get_total_DOS() is deprecated. " - "Use Phonopy.get_total_dos_dict().", DeprecationWarning) + warnings.warn( + "Phonopy.get_total_DOS() is deprecated. " + "Use Phonopy.get_total_dos_dict().", + DeprecationWarning, + ) dos = self.get_total_dos_dict() - return dos['frequency_points'], dos['total_dos'] + return dos["frequency_points"], dos["total_dos"] def set_Debye_frequency(self, freq_max_fit=None): """Calculate Debye frequency on top of total DOS.""" self._total_dos.set_Debye_frequency( - len(self._primitive), freq_max_fit=freq_max_fit) + len(self._primitive), freq_max_fit=freq_max_fit + ) def get_Debye_frequency(self): """Return Debye frequency.""" @@ -2044,16 +2189,17 @@ class Phonopy(object): def plot_total_DOS(self): """Plot total DOS.""" - warnings.warn("Phonopy.plot_total_DOS() is deprecated. " - "Use Phonopy.plot_total_dos() (lowercase on DOS).", - DeprecationWarning) + warnings.warn( + "Phonopy.plot_total_DOS() is deprecated. " + "Use Phonopy.plot_total_dos() (lowercase on DOS).", + DeprecationWarning, + ) return self.plot_total_dos() def plot_total_dos(self): """Plot total DOS.""" if self._total_dos is None: - msg = ("run_total_dos has to be done before plotting " - "total DOS.") + msg = "run_total_dos has to be done before plotting " "total DOS." raise RuntimeError(msg) import matplotlib.pyplot as plt @@ -2066,9 +2212,11 @@ class Phonopy(object): def write_total_DOS(self, filename="total_dos.dat"): """Write total DOS to text file.""" - warnings.warn("Phonopy.write_total_DOS() is deprecated. " - "Use Phonopy.write_total_dos() (lowercase on DOS).", - DeprecationWarning) + warnings.warn( + "Phonopy.write_total_DOS() is deprecated. " + "Use Phonopy.write_total_dos() (lowercase on DOS).", + DeprecationWarning, + ) self.write_total_dos(filename=filename) def write_total_dos(self, filename="total_dos.dat"): @@ -2076,14 +2224,16 @@ class Phonopy(object): self._total_dos.write(filename=filename) # PDOS - def run_projected_dos(self, - sigma=None, - freq_min=None, - freq_max=None, - freq_pitch=None, - use_tetrahedron_method=True, - direction=None, - xyz_projection=False): + def run_projected_dos( + self, + sigma=None, + freq_min=None, + freq_max=None, + freq_pitch=None, + use_tetrahedron_method=True, + direction=None, + xyz_projection=False, + ): """Run projected DOS calculation. Parameters @@ -2124,43 +2274,54 @@ class Phonopy(object): direction_cart = np.dot(direction, self._primitive.cell) else: direction_cart = None - self._pdos = PartialDos(self._mesh, - sigma=sigma, - use_tetrahedron_method=use_tetrahedron_method, - direction=direction_cart, - xyz_projection=xyz_projection) + self._pdos = ProjectedDos( + self._mesh, + sigma=sigma, + use_tetrahedron_method=use_tetrahedron_method, + direction=direction_cart, + xyz_projection=xyz_projection, + ) self._pdos.set_draw_area(freq_min, freq_max, freq_pitch) self._pdos.run() - def set_partial_DOS(self, - sigma=None, - freq_min=None, - freq_max=None, - freq_pitch=None, - tetrahedron_method=False, - direction=None, - xyz_projection=False): + def set_partial_DOS( + self, + sigma=None, + freq_min=None, + freq_max=None, + freq_pitch=None, + tetrahedron_method=False, + direction=None, + xyz_projection=False, + ): """Run projected DOS calculation.""" - warnings.warn("Phonopy.set_partial_DOS() is deprecated. " - "Use Phonopy.run_projected_dos()", DeprecationWarning) + warnings.warn( + "Phonopy.set_partial_DOS() is deprecated. " + "Use Phonopy.run_projected_dos()", + DeprecationWarning, + ) - self.run_projected_dos(sigma=sigma, - freq_min=freq_min, - freq_max=freq_max, - freq_pitch=freq_pitch, - use_tetrahedron_method=tetrahedron_method, - direction=direction, - xyz_projection=xyz_projection) + self.run_projected_dos( + sigma=sigma, + freq_min=freq_min, + freq_max=freq_max, + freq_pitch=freq_pitch, + use_tetrahedron_method=tetrahedron_method, + direction=direction, + xyz_projection=xyz_projection, + ) - def auto_projected_dos(self, - mesh=100.0, - is_time_reversal=True, - is_gamma_center=False, - plot=False, - pdos_indices=None, - legend=None, - write_dat=False, - filename="projected_dos.dat"): + def auto_projected_dos( + self, + mesh=100.0, + is_time_reversal=True, + is_gamma_center=False, + plot=False, + pdos_indices=None, + legend=None, + write_dat=False, + filename="projected_dos.dat", + ): """Conveniently calculate and draw projected DOS. Parameters @@ -2184,17 +2345,18 @@ class Phonopy(object): is ``projected_dos.dat``. """ - self.run_mesh(mesh=mesh, - is_time_reversal=is_time_reversal, - is_mesh_symmetry=False, - with_eigenvectors=True, - is_gamma_center=is_gamma_center) + self.run_mesh( + mesh=mesh, + is_time_reversal=is_time_reversal, + is_mesh_symmetry=False, + with_eigenvectors=True, + is_gamma_center=is_gamma_center, + ) self.run_projected_dos() if write_dat: self.write_projected_dos(filename=filename) if plot: - return self.plot_projected_dos(pdos_indices=pdos_indices, - legend=legend) + return self.plot_projected_dos(pdos_indices=pdos_indices, legend=legend) def get_projected_dos_dict(self): """Return projected DOS. @@ -2213,8 +2375,10 @@ class Phonopy(object): shape=(frequency_sampling_points, projections), dtype='double' """ - return {'frequency_points': self._pdos.frequency_points, - 'projected_dos': self._pdos.partial_dos} + return { + "frequency_points": self._pdos.frequency_points, + "projected_dos": self._pdos.partial_dos, + } def get_partial_DOS(self): """Return projected DOS. @@ -2232,22 +2396,25 @@ class Phonopy(object): shape=(frequency_sampling_points, projections), dtype='double' """ - warnings.warn("Phonopy.get_partial_DOS() is deprecated. " - "Use Phonopy.get_projected_dos_dict().", - DeprecationWarning) + warnings.warn( + "Phonopy.get_partial_DOS() is deprecated. " + "Use Phonopy.get_projected_dos_dict().", + DeprecationWarning, + ) pdos = self.get_projected_dos_dict() - return pdos['frequency_points'], pdos['projected_dos'] + return pdos["frequency_points"], pdos["projected_dos"] def plot_partial_DOS(self, pdos_indices=None, legend=None): """Plot projected DOS.""" - warnings.warn("Phonopy.plot_partial_DOS() is deprecated. " - "Use Phonopy.plot_projected_dos() (lowercase on DOS).", - DeprecationWarning) + warnings.warn( + "Phonopy.plot_partial_DOS() is deprecated. " + "Use Phonopy.plot_projected_dos() (lowercase on DOS).", + DeprecationWarning, + ) - return self.plot_projected_dos(pdos_indices=pdos_indices, - legend=legend) + return self.plot_projected_dos(pdos_indices=pdos_indices, legend=legend) def plot_projected_dos(self, pdos_indices=None, legend=None): """Plot projected DOS. @@ -2269,15 +2436,12 @@ class Phonopy(object): import matplotlib.pyplot as plt fig, ax = plt.subplots() - ax.xaxis.set_ticks_position('both') - ax.yaxis.set_ticks_position('both') - ax.xaxis.set_tick_params(which='both', direction='in') - ax.yaxis.set_tick_params(which='both', direction='in') + ax.xaxis.set_ticks_position("both") + ax.yaxis.set_ticks_position("both") + ax.xaxis.set_tick_params(which="both", direction="in") + ax.yaxis.set_tick_params(which="both", direction="in") - self._pdos.plot(ax, - indices=pdos_indices, - legend=legend, - draw_grid=False) + self._pdos.plot(ax, indices=pdos_indices, legend=legend, draw_grid=False) ax.set_ylim((0, None)) @@ -2285,9 +2449,11 @@ class Phonopy(object): def write_partial_DOS(self, filename="partial_dos.dat"): """Write projected DOS to text file.""" - warnings.warn("Phonopy.write_partial_DOS() is deprecated. " - "Use Phonopy.write_projected_dos() (lowercase on DOS).", - DeprecationWarning) + warnings.warn( + "Phonopy.write_partial_DOS() is deprecated. " + "Use Phonopy.write_projected_dos() (lowercase on DOS).", + DeprecationWarning, + ) self.write_projected_dos(filename=filename) def write_projected_dos(self, filename="projected_dos.dat"): @@ -2295,15 +2461,17 @@ class Phonopy(object): self._pdos.write(filename=filename) # Thermal property - def run_thermal_properties(self, - t_min=0, - t_max=1000, - t_step=10, - temperatures=None, - cutoff_frequency=None, - pretend_real=False, - band_indices=None, - is_projection=False): + def run_thermal_properties( + self, + t_min=0, + t_max=1000, + t_step=10, + temperatures=None, + cutoff_frequency=None, + pretend_real=False, + band_indices=None, + is_projection=False, + ): """Run calculation of thermal properties at constant volume. In phonopy, imaginary frequencies are represented as negative real @@ -2337,44 +2505,50 @@ class Phonopy(object): """ if self._mesh is None: - msg = ("run_mesh has to be done before run_thermal_properties.") + msg = "run_mesh has to be done before run_thermal_properties." raise RuntimeError(msg) - tp = ThermalProperties(self._mesh, - cutoff_frequency=cutoff_frequency, - pretend_real=pretend_real, - band_indices=band_indices, - is_projection=is_projection) + tp = ThermalProperties( + self._mesh, + cutoff_frequency=cutoff_frequency, + pretend_real=pretend_real, + band_indices=band_indices, + is_projection=is_projection, + ) if temperatures is None: - tp.set_temperature_range(t_step=t_step, - t_max=t_max, - t_min=t_min) + tp.set_temperature_range(t_step=t_step, t_max=t_max, t_min=t_min) else: tp.temperatures = temperatures tp.run() self._thermal_properties = tp - def set_thermal_properties(self, - t_step=10, - t_max=1000, - t_min=0, - temperatures=None, - is_projection=False, - band_indices=None, - cutoff_frequency=None, - pretend_real=False): + def set_thermal_properties( + self, + t_step=10, + t_max=1000, + t_min=0, + temperatures=None, + is_projection=False, + band_indices=None, + cutoff_frequency=None, + pretend_real=False, + ): """Run calculation of thermal properties at constant volume.""" - warnings.warn("Phonopy.set_thermal_properties() is deprecated. " - "Use Phonopy.run_thermal_properties()", - DeprecationWarning) - self.run_thermal_properties(t_step=t_step, - t_max=t_max, - t_min=t_min, - temperatures=temperatures, - is_projection=is_projection, - band_indices=band_indices, - cutoff_frequency=cutoff_frequency, - pretend_real=pretend_real) + warnings.warn( + "Phonopy.set_thermal_properties() is deprecated. " + "Use Phonopy.run_thermal_properties()", + DeprecationWarning, + ) + self.run_thermal_properties( + t_step=t_step, + t_max=t_max, + t_min=t_min, + temperatures=temperatures, + is_projection=is_projection, + band_indices=band_indices, + cutoff_frequency=cutoff_frequency, + pretend_real=pretend_real, + ) def get_thermal_properties_dict(self): """Return thermal properties. @@ -2395,7 +2569,7 @@ class Phonopy(object): shape=(temperatures, ), dtype='double' """ - keys = ('temperatures', 'free_energy', 'entropy', 'heat_capacity') + keys = ("temperatures", "free_energy", "entropy", "heat_capacity") return dict(zip(keys, self._thermal_properties.thermal_properties)) def get_thermal_properties(self): @@ -2406,27 +2580,32 @@ class Phonopy(object): (temperatures, free energy, entropy, heat capacity) """ - warnings.warn("Phonopy.get_thermal_properties() is deprecated. " - "Use Phonopy.get_thermal_properties_dict().", - DeprecationWarning) + warnings.warn( + "Phonopy.get_thermal_properties() is deprecated. " + "Use Phonopy.get_thermal_properties_dict().", + DeprecationWarning, + ) tp = self.get_thermal_properties_dict() - return (tp['temperatures'], - tp['free_energy'], - tp['entropy'], - tp['heat_capacity']) + return ( + tp["temperatures"], + tp["free_energy"], + tp["entropy"], + tp["heat_capacity"], + ) def plot_thermal_properties(self): """Plot thermal properties.""" import matplotlib.pyplot as plt - plt.rcParams['pdf.fonttype'] = 42 - plt.rcParams['font.family'] = 'serif' + + plt.rcParams["pdf.fonttype"] = 42 + plt.rcParams["font.family"] = "serif" fig, ax = plt.subplots() - ax.xaxis.set_ticks_position('both') - ax.yaxis.set_ticks_position('both') - ax.xaxis.set_tick_params(which='both', direction='in') - ax.yaxis.set_tick_params(which='both', direction='in') + ax.xaxis.set_ticks_position("both") + ax.yaxis.set_ticks_position("both") + ax.xaxis.set_tick_params(which="both", direction="in") + ax.yaxis.set_tick_params(which="both", direction="in") self._thermal_properties.plot(plt) @@ -2435,20 +2614,21 @@ class Phonopy(object): return plt - def write_yaml_thermal_properties(self, - filename='thermal_properties.yaml'): + def write_yaml_thermal_properties(self, filename="thermal_properties.yaml"): """Write thermal properties in yaml format.""" self._thermal_properties.write_yaml(filename=filename) # Thermal displacement - def run_thermal_displacements(self, - t_min=0, - t_max=1000, - t_step=10, - temperatures=None, - direction=None, - freq_min=None, - freq_max=None): + def run_thermal_displacements( + self, + t_min=0, + t_max=1000, + t_step=10, + temperatures=None, + direction=None, + freq_min=None, + freq_max=None, + ): """Run thermal displacements calculation. Parameters @@ -2469,18 +2649,18 @@ class Phonopy(object): """ if self._dynamical_matrix is None: - msg = ("Dynamical matrix has not yet built.") + msg = "Dynamical matrix has not yet built." raise RuntimeError(msg) if self._mesh is None: - msg = ("run_mesh has to be done.") + msg = "run_mesh has to be done." raise RuntimeError(msg) mesh_nums = self._mesh.mesh_numbers ir_grid_points = self._mesh.ir_grid_points if not self._mesh.with_eigenvectors: - msg = ("run_mesh has to be done with with_eigenvectors=True.") + msg = "run_mesh has to be done with with_eigenvectors=True." raise RuntimeError(msg) if np.prod(mesh_nums) != len(ir_grid_points): - msg = ("run_mesh has to be done with is_mesh_symmetry=False.") + msg = "run_mesh has to be done with is_mesh_symmetry=False." raise RuntimeError(msg) if direction is not None: @@ -2489,67 +2669,76 @@ class Phonopy(object): self._mesh, projection_direction=projection_direction, freq_min=freq_min, - freq_max=freq_max) + freq_max=freq_max, + ) else: - td = ThermalDisplacements(self._mesh, - freq_min=freq_min, - freq_max=freq_max) + td = ThermalDisplacements(self._mesh, freq_min=freq_min, freq_max=freq_max) if temperatures is None: td.set_temperature_range(t_min, t_max, t_step) else: - td.set_temperatures(temperatures) + td.temperatures = temperatures td.run() self._thermal_displacements = td - def set_thermal_displacements(self, - t_step=10, - t_max=1000, - t_min=0, - temperatures=None, - direction=None, - freq_min=None, - freq_max=None): + def set_thermal_displacements( + self, + t_step=10, + t_max=1000, + t_min=0, + temperatures=None, + direction=None, + freq_min=None, + freq_max=None, + ): """Run thermal displacements calculation.""" - warnings.warn("Phonopy.set_thermal_displacements() is deprecated. " - "Use Phonopy.run_thermal_displacements()", - DeprecationWarning) - self.run_thermal_displacements(t_min=t_min, - t_max=t_max, - t_step=t_step, - temperatures=temperatures, - direction=direction, - freq_min=freq_min, - freq_max=freq_max) + warnings.warn( + "Phonopy.set_thermal_displacements() is deprecated. " + "Use Phonopy.run_thermal_displacements()", + DeprecationWarning, + ) + self.run_thermal_displacements( + t_min=t_min, + t_max=t_max, + t_step=t_step, + temperatures=temperatures, + direction=direction, + freq_min=freq_min, + freq_max=freq_max, + ) def get_thermal_displacements_dict(self): """Return thermal displacements.""" if self._thermal_displacements is None: - msg = ("run_thermal_displacements has to be done.") + msg = "run_thermal_displacements has to be done." raise RuntimeError(msg) td = self._thermal_displacements - return {'temperatures': td.temperatures, - 'thermal_displacements': td.thermal_displacements} + return { + "temperatures": td.temperatures, + "thermal_displacements": td.thermal_displacements, + } def get_thermal_displacements(self): """Return thermal displacements.""" - warnings.warn("Phonopy.get_thermal_displacements() is deprecated. " - "Use Phonopy.get_thermal_displacements_dict()", - DeprecationWarning) + warnings.warn( + "Phonopy.get_thermal_displacements() is deprecated. " + "Use Phonopy.get_thermal_displacements_dict()", + DeprecationWarning, + ) td = self.get_thermal_displacements_dict() - return (td['temperatures'], td['thermal_displacements']) + return (td["temperatures"], td["thermal_displacements"]) def plot_thermal_displacements(self, is_legend=False): """Plot thermal displacements.""" import matplotlib.pyplot as plt fig, ax = plt.subplots() - ax.xaxis.set_ticks_position('both') - ax.yaxis.set_ticks_position('both') - ax.xaxis.set_tick_params(which='both', direction='in') - ax.yaxis.set_tick_params(which='both', direction='in') + ax.xaxis.set_ticks_position("both") + ax.yaxis.set_ticks_position("both") + ax.xaxis.set_tick_params(which="both", direction="in") + ax.yaxis.set_tick_params(which="both", direction="in") self._thermal_displacements.plot(plt, is_legend=is_legend) @@ -2563,13 +2752,15 @@ class Phonopy(object): self._thermal_displacements.write_yaml() # Thermal displacement matrix - def run_thermal_displacement_matrices(self, - t_min=0, - t_max=1000, - t_step=10, - temperatures=None, - freq_min=None, - freq_max=None): + def run_thermal_displacement_matrices( + self, + t_min=0, + t_max=1000, + t_step=10, + temperatures=None, + freq_min=None, + freq_max=None, + ): """Run thermal displacement matrices calculation. Parameters @@ -2587,78 +2778,82 @@ class Phonopy(object): """ if self._dynamical_matrix is None: - msg = ("Dynamical matrix has not yet built.") + msg = "Dynamical matrix has not yet built." raise RuntimeError(msg) if self._mesh is None: - msg = ("run_mesh has to be done.") + msg = "run_mesh has to be done." raise RuntimeError(msg) mesh_nums = self._mesh.mesh_numbers ir_grid_points = self._mesh.ir_grid_points if not self._mesh.with_eigenvectors: - msg = ("run_mesh has to be done with with_eigenvectors=True.") + msg = "run_mesh has to be done with with_eigenvectors=True." raise RuntimeError(msg) if np.prod(mesh_nums) != len(ir_grid_points): - msg = ("run_mesh has to be done with is_mesh_symmetry=False.") + msg = "run_mesh has to be done with is_mesh_symmetry=False." raise RuntimeError(msg) tdm = ThermalDisplacementMatrices( self._mesh, freq_min=freq_min, freq_max=freq_max, - lattice=self._primitive.cell.T) + lattice=self._primitive.cell.T, + ) if temperatures is None: tdm.set_temperature_range(t_min, t_max, t_step) else: - tdm.set_temperatures(temperatures) + tdm.temperatures = temperatures tdm.run() self._thermal_displacement_matrices = tdm - def set_thermal_displacement_matrices(self, - t_step=10, - t_max=1000, - t_min=0, - freq_min=None, - freq_max=None, - t_cif=None): + def set_thermal_displacement_matrices( + self, t_step=10, t_max=1000, t_min=0, freq_min=None, freq_max=None, t_cif=None + ): """Run thermal displacement matrices calculation.""" - warnings.warn("Phonopy.set_thermal_displacement_matrices() is " - "deprecated. Use Phonopy.run_thermal_displacements()", - DeprecationWarning) + warnings.warn( + "Phonopy.set_thermal_displacement_matrices() is " + "deprecated. Use Phonopy.run_thermal_displacements()", + DeprecationWarning, + ) if t_cif is None: temperatures = None else: - temperatures = [t_cif, ] - self.run_thermal_displacement_matrices(t_min=t_min, - t_max=t_max, - t_step=t_step, - temperatures=temperatures, - freq_min=freq_min, - freq_max=freq_max) + temperatures = [ + t_cif, + ] + self.run_thermal_displacement_matrices( + t_min=t_min, + t_max=t_max, + t_step=t_step, + temperatures=temperatures, + freq_min=freq_min, + freq_max=freq_max, + ) def get_thermal_displacement_matrices_dict(self): """Return thermal displacement matrices.""" if self._thermal_displacement_matrices is None: - msg = ("run_thermal_displacement_matrices has to be done.") + msg = "run_thermal_displacement_matrices has to be done." raise RuntimeError(msg) tdm = self._thermal_displacement_matrices - return {'temperatures': tdm.temperatures, - 'thermal_displacement_matrices': - tdm.thermal_displacement_matrices, - 'thermal_displacement_matrices_cif': - tdm.thermal_displacement_matrices_cif} + return { + "temperatures": tdm.temperatures, + "thermal_displacement_matrices": tdm.thermal_displacement_matrices, + "thermal_displacement_matrices_cif": tdm.thermal_displacement_matrices_cif, + } def get_thermal_displacement_matrices(self): """Return thermal displacement matrices.""" - warnings.warn("Phonopy.get_thermal_displacement_matrices() is " - "deprecated. Use " - "Phonopy.get_thermal_displacement_matrices_dict()", - DeprecationWarning) + warnings.warn( + "Phonopy.get_thermal_displacement_matrices() is " + "deprecated. Use " + "Phonopy.get_thermal_displacement_matrices_dict()", + DeprecationWarning, + ) tdm = self.get_thermal_displacement_matrices_dict() - return (tdm['temperatures'], - tdm['thermal_displacement_matrices']) + return (tdm["temperatures"], tdm["thermal_displacement_matrices"]) def write_yaml_thermal_displacement_matrices(self): """Write thermal displacement matrices in yaml format.""" @@ -2666,17 +2861,20 @@ class Phonopy(object): def write_thermal_displacement_matrix_to_cif(self, temperature_index): """Write thermal displacement matrices at a termperature in cif.""" - self._thermal_displacement_matrices.write_cif(self._primitive, - temperature_index) + self._thermal_displacement_matrices.write_cif( + self._primitive, temperature_index + ) - def write_animation(self, - q_point=None, - anime_type='v_sim', - band_index=None, - amplitude=None, - num_div=None, - shift=None, - filename=None): + def write_animation( + self, + q_point=None, + anime_type="v_sim", + band_index=None, + amplitude=None, + num_div=None, + shift=None, + filename=None, + ): """Write atomic modulations in animation format. Returns @@ -2686,31 +2884,35 @@ class Phonopy(object): """ if self._dynamical_matrix is None: - msg = ("Dynamical matrix has not yet built.") + msg = "Dynamical matrix has not yet built." raise RuntimeError(msg) - if anime_type in ('arc', 'xyz', 'jmol', 'poscar'): + if anime_type in ("arc", "xyz", "jmol", "poscar"): if band_index is None or amplitude is None or num_div is None: - msg = ("Parameters are not correctly set for animation.") + msg = "Parameters are not correctly set for animation." raise RuntimeError(msg) - return write_animation(self._dynamical_matrix, - q_point=q_point, - anime_type=anime_type, - band_index=band_index, - amplitude=amplitude, - num_div=num_div, - shift=shift, - factor=self._factor, - filename=filename) + return write_animation( + self._dynamical_matrix, + q_point=q_point, + anime_type=anime_type, + band_index=band_index, + amplitude=amplitude, + num_div=num_div, + shift=shift, + factor=self._factor, + filename=filename, + ) # Atomic modulation of normal mode - def set_modulations(self, - dimension, - phonon_modes, - delta_q=None, - derivative_order=None, - nac_q_direction=None): + def set_modulations( + self, + dimension, + phonon_modes, + delta_q=None, + derivative_order=None, + nac_q_direction=None, + ): """Generate atomic displacements of phonon modes. The design of this feature is not very satisfactory, and thus API. @@ -2739,16 +2941,18 @@ class Phonopy(object): """ if self._dynamical_matrix is None: - msg = ("Dynamical matrix has not yet built.") + msg = "Dynamical matrix has not yet built." raise RuntimeError(msg) - self._modulation = Modulation(self._dynamical_matrix, - dimension, - phonon_modes, - delta_q=delta_q, - derivative_order=derivative_order, - nac_q_direction=nac_q_direction, - factor=self._factor) + self._modulation = Modulation( + self._dynamical_matrix, + dimension, + phonon_modes, + delta_q=delta_q, + derivative_order=derivative_order, + nac_q_direction=nac_q_direction, + factor=self._factor, + ) self._modulation.run() def get_modulated_supercells(self): @@ -2780,11 +2984,13 @@ class Phonopy(object): self._modulation.write_yaml() # Irreducible representation - def set_irreps(self, - q, - is_little_cogroup=False, - nac_q_direction=None, - degeneracy_tolerance=1e-4): + def set_irreps( + self, + q, + is_little_cogroup=False, + nac_q_direction=None, + degeneracy_tolerance=1e-4, + ): """Identify ir-reps of phonon modes. The design of this API is not very satisfactory and is expceted @@ -2800,7 +3006,7 @@ class Phonopy(object): """ if self._dynamical_matrix is None: - msg = ("Dynamical matrix has not yet built.") + msg = "Dynamical matrix has not yet built." raise RuntimeError(msg) self._irreps = IrReps( @@ -2811,7 +3017,8 @@ class Phonopy(object): factor=self._factor, symprec=self._symprec, degeneracy_tolerance=degeneracy_tolerance, - log_level=self._log_level) + log_level=self._log_level, + ) return self._irreps.run() @@ -2830,20 +3037,24 @@ class Phonopy(object): # Group velocity def set_group_velocity(self, q_length=None): """Prepare group velocity calculation.""" - warnings.warn("Phonopy.set_group_velocity() is deprecated. " - "No need to call this. gv_delta_q " - "(q_length) is set at Phonopy.__init__().", - DeprecationWarning) + warnings.warn( + "Phonopy.set_group_velocity() is deprecated. " + "No need to call this. gv_delta_q " + "(q_length) is set at Phonopy.__init__().", + DeprecationWarning, + ) self._gv_delta_q = q_length self._set_group_velocity() def get_group_velocity(self): """Return group velocities.""" - warnings.warn("Phonopy.get_group_velocities_on_bands is deprecated. " - "Use Phonopy.[mode].group_velocities attribute or " - "Phonopy.get_[mode]_dict()[group_velocities], where " - "[mode] is band_structure, mesh, or qpoints.", - DeprecationWarning) + warnings.warn( + "Phonopy.get_group_velocities_on_bands is deprecated. " + "Use Phonopy.[mode].group_velocities attribute or " + "Phonopy.get_[mode]_dict()[group_velocities], where " + "[mode] is band_structure, mesh, or qpoints.", + DeprecationWarning, + ) return self._group_velocity.get_group_velocity() def get_group_velocity_at_q(self, q_point): @@ -2858,61 +3069,61 @@ class Phonopy(object): warnings.warn( "Phonopy.get_group_velocities_on_bands is deprecated. " "Use Phonopy.get_band_structure_dict()['group_velocities'].", - DeprecationWarning) + DeprecationWarning, + ) return self._band_structure.group_velocities # Moment - def run_moment(self, - order=1, - is_projection=False, - freq_min=None, - freq_max=None): + def run_moment(self, order=1, is_projection=False, freq_min=None, freq_max=None): """Run moment calculation.""" if self._mesh is None: - msg = ("run_mesh has to be done before run_moment.") + msg = "run_mesh has to be done before run_moment." raise RuntimeError(msg) else: if is_projection: if self._mesh.eigenvectors is None: return RuntimeError( - "run_mesh has to be done with with_eigenvectors=True.") + "run_mesh has to be done with with_eigenvectors=True." + ) self._moment = PhononMoment( self._mesh.frequencies, weights=self._mesh.weights, - eigenvectors=self._mesh.eigenvectors) + eigenvectors=self._mesh.eigenvectors, + ) else: self._moment = PhononMoment( - self._mesh.get_frequencies(), - weights=self._mesh.get_weights()) + self._mesh.get_frequencies(), weights=self._mesh.get_weights() + ) if freq_min is not None or freq_max is not None: - self._moment.set_frequency_range(freq_min=freq_min, - freq_max=freq_max) + self._moment.set_frequency_range(freq_min=freq_min, freq_max=freq_max) self._moment.run(order=order) - def set_moment(self, - order=1, - is_projection=False, - freq_min=None, - freq_max=None): + def set_moment(self, order=1, is_projection=False, freq_min=None, freq_max=None): """Run moment calculation.""" - warnings.warn("Phonopy.set_moment() is deprecated. " - "Use Phonopy.run_moment().", DeprecationWarning) - self.run_moment(order=order, - is_projection=is_projection, - freq_min=freq_min, - freq_max=freq_max) + warnings.warn( + "Phonopy.set_moment() is deprecated. " "Use Phonopy.run_moment().", + DeprecationWarning, + ) + self.run_moment( + order=order, + is_projection=is_projection, + freq_min=freq_min, + freq_max=freq_max, + ) def get_moment(self): """Return moment.""" return self._moment.moment - def init_dynamic_structure_factor(self, - Qpoints, - T, - atomic_form_factor_func=None, - scattering_lengths=None, - freq_min=None, - freq_max=None): + def init_dynamic_structure_factor( + self, + Qpoints, + T, + atomic_form_factor_func=None, + scattering_lengths=None, + freq_min=None, + freq_max=None, + ): """Initialize dynamic structure factor calculation. ******************************************************************* @@ -2954,8 +3165,10 @@ class Phonopy(object): """ if self._mesh is None: - msg = ("run_mesh has to be done before initializing dynamic" - "structure factor.") + msg = ( + "run_mesh has to be done before initializing dynamic" + "structure factor." + ) raise RuntimeError(msg) if not self._mesh.with_eigenvectors: @@ -2973,15 +3186,18 @@ class Phonopy(object): atomic_form_factor_func=atomic_form_factor_func, scattering_lengths=scattering_lengths, freq_min=freq_min, - freq_max=freq_max) + freq_max=freq_max, + ) - def run_dynamic_structure_factor(self, - Qpoints, - T, - atomic_form_factor_func=None, - scattering_lengths=None, - freq_min=None, - freq_max=None): + def run_dynamic_structure_factor( + self, + Qpoints, + T, + atomic_form_factor_func=None, + scattering_lengths=None, + freq_min=None, + freq_max=None, + ): """Run dynamic structure factor calculation. See the detail of parameters at @@ -2994,21 +3210,26 @@ class Phonopy(object): atomic_form_factor_func=atomic_form_factor_func, scattering_lengths=scattering_lengths, freq_min=freq_min, - freq_max=freq_max) + freq_max=freq_max, + ) self._dynamic_structure_factor.run() - def set_dynamic_structure_factor(self, - Qpoints, - T, - atomic_form_factor_func=None, - scattering_lengths=None, - freq_min=None, - freq_max=None, - run_immediately=True): + def set_dynamic_structure_factor( + self, + Qpoints, + T, + atomic_form_factor_func=None, + scattering_lengths=None, + freq_min=None, + freq_max=None, + run_immediately=True, + ): """Run dynamic structure factor calculation.""" - warnings.warn("Phonopy.set_dynamic_structure_factor() is deprecated. " - "Use Phonopy.run_dynamic_structure_factor()", - DeprecationWarning) + warnings.warn( + "Phonopy.set_dynamic_structure_factor() is deprecated. " + "Use Phonopy.run_dynamic_structure_factor()", + DeprecationWarning, + ) if run_immediately: self.run_dynamic_structure_factor( Qpoints, @@ -3016,7 +3237,8 @@ class Phonopy(object): atomic_form_factor_func=atomic_form_factor_func, scattering_lengths=scattering_lengths, freq_min=freq_min, - freq_max=freq_max) + freq_max=freq_max, + ) else: self.init_dynamic_structure_factor( Qpoints, @@ -3024,19 +3246,24 @@ class Phonopy(object): atomic_form_factor_func=atomic_form_factor_func, scattering_lengths=scattering_lengths, freq_min=freq_min, - freq_max=freq_max) + freq_max=freq_max, + ) def get_dynamic_structure_factor(self): """Return dynamic structure factors.""" - return (self._dynamic_structure_factor.qpoints, - self._dynamic_structure_factor.dynamic_structure_factors) + return ( + self._dynamic_structure_factor.qpoints, + self._dynamic_structure_factor.dynamic_structure_factors, + ) - def run_random_displacements(self, - temperature, - number_of_snapshots=1, - random_seed=None, - dist_func=None, - cutoff_frequency=None): + def run_random_displacements( + self, + temperature, + number_of_snapshots=1, + random_seed=None, + dist_func=None, + cutoff_frequency=None, + ): """Generate random displacements from phonon structure. Some more details are written at generate_displacements. @@ -3061,16 +3288,15 @@ class Phonopy(object): self._force_constants, dist_func=dist_func, cutoff_frequency=cutoff_frequency, - factor=self._factor) + factor=self._factor, + ) self._random_displacements.run( temperature, number_of_snapshots=number_of_snapshots, - random_seed=random_seed) + random_seed=random_seed, + ) - def save(self, - filename="phonopy_params.yaml", - settings=None, - hdf5_settings=None): + def save(self, filename="phonopy_params.yaml", settings=None, hdf5_settings=None): """Save phonopy parameters into file. Parameters @@ -3108,28 +3334,28 @@ class Phonopy(object): _settings = {} else: _settings = settings.copy() - if _settings.get('force_constants') is False: + if _settings.get("force_constants") is False: pass - elif (not forces_in_dataset(self.dataset) and - self.force_constants is not None): - _settings.update({'force_constants': True}) + elif not forces_in_dataset(self.dataset) and self.force_constants is not None: + _settings.update({"force_constants": True}) phpy_yaml = PhonopyYaml(settings=_settings) phpy_yaml.set_phonon_info(self) - with open(filename, 'w') as w: + with open(filename, "w") as w: w.write(str(phpy_yaml)) ################### # private methods # ################### - def _run_force_constants_from_forces(self, - distributed_atom_list=None, - fc_calculator=None, - fc_calculator_options=None, - decimals=None): + def _run_force_constants_from_forces( + self, + distributed_atom_list=None, + fc_calculator=None, + fc_calculator_options=None, + decimals=None, + ): if self._displacement_dataset is not None: if fc_calculator is not None: - disps, forces = get_displacements_and_forces( - self._displacement_dataset) + disps, forces = get_displacements_and_forces(self._displacement_dataset) self._force_constants = get_fc2( self._supercell, self._primitive, @@ -3139,33 +3365,37 @@ class Phonopy(object): fc_calculator_options=fc_calculator_options, atom_list=distributed_atom_list, log_level=self._log_level, - symprec=self._symprec) + symprec=self._symprec, + ) else: - if 'displacements' in self._displacement_dataset: + if "displacements" in self._displacement_dataset: lines = [ "Type-II dataset for displacements and forces was " "given. fc_calculator", "(external force constants calculator) is required " - "to produce force constants."] + "to produce force constants.", + ] raise RuntimeError("\n".join(lines)) self._force_constants = get_phonopy_fc2( self._supercell, self._symmetry, self._displacement_dataset, atom_list=distributed_atom_list, - decimals=decimals) + decimals=decimals, + ) def _set_dynamical_matrix(self): self._dynamical_matrix = None if self._is_symmetry and self._nac_params is not None: borns, epsilon = symmetrize_borns_and_epsilon( - self._nac_params['born'], - self._nac_params['dielectric'], + self._nac_params["born"], + self._nac_params["dielectric"], self._primitive, - symprec=self._symprec) + symprec=self._symprec, + ) nac_params = self._nac_params.copy() - nac_params.update({'born': borns, 'dielectric': epsilon}) + nac_params.update({"born": borns, "dielectric": epsilon}) else: nac_params = self._nac_params @@ -3173,7 +3403,7 @@ class Phonopy(object): raise RuntimeError("Supercell or primitive is not created.") if self._force_constants is None: raise RuntimeError("Force constants are not prepared.") - if self._primitive.get_masses() is None: + if self._primitive.masses is None: raise RuntimeError("Atomic masses are not correctly set.") self._dynamical_matrix = get_dynamical_matrix( self._force_constants, @@ -3183,7 +3413,8 @@ class Phonopy(object): self._frequency_scale_factor, self._dynamical_matrix_decimals, symprec=self._symprec, - log_level=self._log_level) + log_level=self._log_level, + ) # DynamialMatrix instance transforms force constants in correct # type of numpy array. self._force_constants = self._dynamical_matrix.force_constants @@ -3195,70 +3426,77 @@ class Phonopy(object): if self._dynamical_matrix is None: raise RuntimeError("Dynamical matrix has not yet built.") - if (self._dynamical_matrix.is_nac() and - self._dynamical_matrix.nac_method == 'gonze' and - self._gv_delta_q is None): # noqa E129 + if ( + self._dynamical_matrix.is_nac() + and self._dynamical_matrix.nac_method == "gonze" + and self._gv_delta_q is None + ): # noqa E129 if self._log_level: msg = "Group velocity calculation:\n" - text = ("Analytical derivative of dynamical matrix is not " - "implemented for NAC by Gonze et al. Instead " - "numerical derivative of it is used with dq=%.1e " - "for group velocity calculation." - % GroupVelocity.Default_q_length) - msg += textwrap.fill(text, - initial_indent=" ", - subsequent_indent=" ", - width=70) + text = ( + "Analytical derivative of dynamical matrix is not " + "implemented for NAC by Gonze et al. Instead " + "numerical derivative of it is used with dq=%.1e " + "for group velocity calculation." % GroupVelocity.Default_q_length + ) + msg += textwrap.fill( + text, initial_indent=" ", subsequent_indent=" ", width=70 + ) print(msg) self._group_velocity = GroupVelocity( self._dynamical_matrix, q_length=self._gv_delta_q, symmetry=self._primitive_symmetry, - frequency_factor_to_THz=self._factor) + frequency_factor_to_THz=self._factor, + ) def _search_symmetry(self): - self._symmetry = Symmetry(self._supercell, - self._symprec, - self._is_symmetry) + self._symmetry = Symmetry(self._supercell, self._symprec, self._is_symmetry) def _search_primitive_symmetry(self): - self._primitive_symmetry = Symmetry(self._primitive, - self._symprec, - self._is_symmetry) + self._primitive_symmetry = Symmetry( + self._primitive, self._symprec, self._is_symmetry + ) - if (len(self._symmetry.get_pointgroup_operations()) != - len(self._primitive_symmetry.get_pointgroup_operations())): # noqa: E129 E501 - print("Warning: Point group symmetries of supercell and primitive" - "cell are different.") + if len(self._symmetry.pointgroup_operations) != len( + self._primitive_symmetry.pointgroup_operations + ): # noqa: E129 E501 + print( + "Warning: Point group symmetries of supercell and primitive" + "cell are different." + ) def _build_supercell(self): - self._supercell = get_supercell(self._unitcell, - self._supercell_matrix, - self._symprec) + self._supercell = get_supercell( + self._unitcell, self._supercell_matrix, self._symprec + ) def _build_supercells_with_displacements(self): all_positions = [] - if 'first_atoms' in self._displacement_dataset: # type-1 - for disp in self._displacement_dataset['first_atoms']: + if "first_atoms" in self._displacement_dataset: # type-1 + for disp in self._displacement_dataset["first_atoms"]: positions = self._supercell.get_positions() - positions[disp['number']] += disp['displacement'] + positions[disp["number"]] += disp["displacement"] all_positions.append(positions) - elif 'displacements' in self._displacement_dataset: - for disp in self._displacement_dataset['displacements']: + elif "displacements" in self._displacement_dataset: + for disp in self._displacement_dataset["displacements"]: all_positions.append(self._supercell.positions + disp) else: raise RuntimeError("displacement_dataset is not set.") supercells = [] for positions in all_positions: - supercells.append(PhonopyAtoms( - numbers=self._supercell.numbers, - masses=self._supercell.masses, - magmoms=self._supercell.magnetic_moments, - positions=positions, - cell=self._supercell.cell, - pbc=True)) + supercells.append( + PhonopyAtoms( + numbers=self._supercell.numbers, + masses=self._supercell.masses, + magmoms=self._supercell.magnetic_moments, + positions=positions, + cell=self._supercell.cell, + pbc=True, + ) + ) self._supercells_with_displacements = supercells def _build_primitive_cell(self): @@ -3280,18 +3518,22 @@ class Phonopy(object): try: self._primitive = get_primitive( - self._supercell, trans_mat, self._symprec, - store_dense_svecs=self._store_dense_svecs) + self._supercell, + trans_mat, + self._symprec, + store_dense_svecs=self._store_dense_svecs, + ) except ValueError: - msg = ("Creating primitive cell is failed. " - "PRIMITIVE_AXIS may be incorrectly specified.") + msg = ( + "Creating primitive cell is failed. " + "PRIMITIVE_AXIS may be incorrectly specified." + ) raise RuntimeError(msg) def _set_primitive_matrix(self, primitive_matrix): pmat = get_primitive_matrix(primitive_matrix, symprec=self._symprec) - if isinstance(pmat, str) and pmat == 'auto': - return guess_primitive_matrix(self._unitcell, - symprec=self._symprec) + if isinstance(pmat, str) and pmat == "auto": + return guess_primitive_matrix(self._unitcell, symprec=self._symprec) else: return pmat diff --git a/phonopy/api_qha.py b/phonopy/api_qha.py index fc5c843c..5f5cae97 100644 --- a/phonopy/api_qha.py +++ b/phonopy/api_qha.py @@ -1,3 +1,4 @@ +"""API for QHA calculation.""" # Copyright (C) 2015 Atsushi Togo # All rights reserved. # @@ -33,23 +34,26 @@ # POSSIBILITY OF SUCH DAMAGE. import warnings -from phonopy.qha import BulkModulus, QHA + +from phonopy.qha.core import QHA, BulkModulus -class PhonopyQHA(object): +class PhonopyQHA: """PhonopyQHA API.""" - def __init__(self, - volumes=None, - electronic_energies=None, - temperatures=None, - free_energy=None, - cv=None, - entropy=None, - eos='vinet', - t_max=None, - energy_plot_factor=None, - verbose=False): + def __init__( + self, + volumes=None, + electronic_energies=None, + temperatures=None, + free_energy=None, + cv=None, + entropy=None, + eos="vinet", + t_max=None, + energy_plot_factor=None, + verbose=False, + ): """Init method. Notes @@ -98,20 +102,20 @@ class PhonopyQHA(object): Show log or not. """ - self._bulk_modulus = BulkModulus(volumes, - electronic_energies, - eos=eos) + self._bulk_modulus = BulkModulus(volumes, electronic_energies, eos=eos) if temperatures is not None: - self._qha = QHA(volumes, - electronic_energies, - temperatures, - cv, - entropy, - free_energy, - eos=eos, - t_max=t_max, - energy_plot_factor=energy_plot_factor) + self._qha = QHA( + volumes, + electronic_energies, + temperatures, + cv, + entropy, + free_energy, + eos=eos, + t_max=t_max, + energy_plot_factor=energy_plot_factor, + ) self._qha.run(verbose=verbose) @property @@ -250,179 +254,224 @@ class PhonopyQHA(object): """ return self._bulk_modulus.get_parameters() - def write_helmholtz_volume(self, filename='helmholtz-volume.dat'): + def write_helmholtz_volume(self, filename="helmholtz-volume.dat"): + """Write Helmholtz free energy vs volume in file.""" self._qha.write_helmholtz_volume(filename=filename) - def write_helmholtz_volume_fitted(self, - thin_number, - filename='helmholtz-volume_fitted.dat'): + def write_helmholtz_volume_fitted( + self, thin_number, filename="helmholtz-volume_fitted.dat" + ): + """Write Helmholtz free energy (fitted) vs volume in file.""" self._qha.write_helmholtz_volume_fitted(thin_number, filename=filename) - def write_volume_temperature(self, filename='volume-temperature.dat'): + def write_volume_temperature(self, filename="volume-temperature.dat"): + """Write volume vs temperature in file.""" self._qha.write_volume_temperature(filename=filename) - def write_thermal_expansion(self, - filename='thermal_expansion.dat'): + def write_thermal_expansion(self, filename="thermal_expansion.dat"): + """Write thermal expansion vs temperature in file.""" self._qha.write_thermal_expansion(filename=filename) - def write_gibbs_temperature(self, filename='gibbs-temperature.dat'): + def write_gibbs_temperature(self, filename="gibbs-temperature.dat"): + """Write Gibbs free energy vs temperature in file.""" self._qha.write_gibbs_temperature(filename=filename) - def write_bulk_modulus_temperature(self, - filename='bulk_modulus-temperature.dat'): + def write_bulk_modulus_temperature(self, filename="bulk_modulus-temperature.dat"): + """Write bulk modulus vs temperature in file.""" self._qha.write_bulk_modulus_temperature(filename=filename) def plot_bulk_modulus(self): - """Returns matplotlib.pyplot of bulk modulus fitting curve""" + """Return pyplot of bulk modulus fitting curve.""" return self._bulk_modulus.plot() def plot_qha(self, thin_number=10, volume_temp_exp=None): - """Returns matplotlib.pyplot of QHA fitting curves at temperatures""" - return self._qha.plot(thin_number=thin_number, - volume_temp_exp=volume_temp_exp) + """Return pyplot of QHA fitting curves at temperatures.""" + return self._qha.plot(thin_number=thin_number, volume_temp_exp=volume_temp_exp) - def plot_helmholtz_volume(self, - thin_number=10, - xlabel=r'Volume $(\AA^3)$', - ylabel='Free energy'): - return self._qha.plot_helmholtz_volume(thin_number=thin_number, - xlabel=xlabel, - ylabel=ylabel) + def plot_helmholtz_volume( + self, thin_number=10, xlabel=r"Volume $(\AA^3)$", ylabel="Free energy" + ): + """Return pyplot of Helmholtz free energes vs volume at temperatures.""" + return self._qha.plot_helmholtz_volume( + thin_number=thin_number, xlabel=xlabel, ylabel=ylabel + ) - def plot_pdf_helmholtz_volume(self, - thin_number=10, - filename='helmholtz-volume.pdf'): - self._qha.plot_pdf_helmholtz_volume(thin_number=thin_number, - filename=filename) + def plot_pdf_helmholtz_volume( + self, thin_number=10, filename="helmholtz-volume.pdf" + ): + """Plot Helmholtz free energes vs volume at temperatures in pdf.""" + self._qha.plot_pdf_helmholtz_volume(thin_number=thin_number, filename=filename) def plot_volume_temperature(self, exp_data=None): + """Return pyplot of volume vs temperature.""" return self._qha.plot_volume_temperature(exp_data=exp_data) - def plot_pdf_volume_temperature(self, - exp_data=None, - filename='volume-temperature.pdf'): - self._qha.plot_pdf_volume_temperature(exp_data=exp_data, - filename=filename) + def plot_pdf_volume_temperature( + self, exp_data=None, filename="volume-temperature.pdf" + ): + """Plot volume vs temperature in pdf.""" + self._qha.plot_pdf_volume_temperature(exp_data=exp_data, filename=filename) def plot_thermal_expansion(self): + """Return pyplot of thermal expansion vs temperature.""" return self._qha.plot_thermal_expansion() - def plot_pdf_thermal_expansion(self, - filename='thermal_expansion.pdf'): + def plot_pdf_thermal_expansion(self, filename="thermal_expansion.pdf"): + """Plot thermal expansion vs temperature in pdf.""" self._qha.plot_pdf_thermal_expansion(filename=filename) - def plot_gibbs_temperature(self, - xlabel='Temperature (K)', - ylabel='Gibbs free energy'): - return self._qha.plot_gibbs_temperature(xlabel=xlabel, - ylabel=ylabel) + def plot_gibbs_temperature( + self, xlabel="Temperature (K)", ylabel="Gibbs free energy" + ): + """Return pyplot of Gibbs free energy vs temperature.""" + return self._qha.plot_gibbs_temperature(xlabel=xlabel, ylabel=ylabel) - def plot_pdf_gibbs_temperature(self, filename='gibbs-temperature.pdf'): + def plot_pdf_gibbs_temperature(self, filename="gibbs-temperature.pdf"): + """Plot Gibbs free energy vs temperature in pdf.""" self._qha.plot_pdf_gibbs_temperature(filename=filename) - def plot_bulk_modulus_temperature(self, - xlabel='Temperature (K)', - ylabel='Bulk modulus'): - return self._qha.plot_bulk_modulus_temperature(xlabel=xlabel, - ylabel=ylabel) + def plot_bulk_modulus_temperature( + self, xlabel="Temperature (K)", ylabel="Bulk modulus" + ): + """Return pyplot of bulk modulus vs temperature.""" + return self._qha.plot_bulk_modulus_temperature(xlabel=xlabel, ylabel=ylabel) - def plot_pdf_bulk_modulus_temperature(self, - filename='bulk_modulus-temperature.pdf'): + def plot_pdf_bulk_modulus_temperature( + self, filename="bulk_modulus-temperature.pdf" + ): + """Plot bulk modulus vs temperature in pdf.""" self._qha.plot_pdf_bulk_modulus_temperature(filename=filename) def plot_heat_capacity_P_numerical(self, Z=1, exp_data=None): - return self._qha.plot_heat_capacity_P_numerical(Z=Z, - exp_data=exp_data) + """Return pyplot of C_P by numerical difference vs temperature.""" + return self._qha.plot_heat_capacity_P_numerical(Z=Z, exp_data=exp_data) - def plot_pdf_heat_capacity_P_numerical(self, - exp_data=None, - filename='Cp-temperature.pdf'): - self._qha.plot_pdf_heat_capacity_P_numerical(exp_data=exp_data, - filename=filename) + def plot_pdf_heat_capacity_P_numerical( + self, exp_data=None, filename="Cp-temperature.pdf" + ): + """Plot C_P by numerical difference vs temperature in pdf.""" + self._qha.plot_pdf_heat_capacity_P_numerical( + exp_data=exp_data, filename=filename + ) - def write_heat_capacity_P_numerical(self, filename='Cp-temperature.dat'): + def write_heat_capacity_P_numerical(self, filename="Cp-temperature.dat"): + """Write C_P by numerical difference vs temperature in file.""" self._qha.write_heat_capacity_P_numerical(filename=filename) def plot_heat_capacity_P_polyfit(self, exp_data=None, Z=1): - return self._qha.plot_heat_capacity_P_polyfit( - Z=Z, exp_data=exp_data) + """Return pyplot of C_P by fittings vs temperature.""" + return self._qha.plot_heat_capacity_P_polyfit(Z=Z, exp_data=exp_data) - def plot_pdf_heat_capacity_P_polyfit(self, - exp_data=None, - filename='Cp-temperature_polyfit.pdf'): - self._qha.plot_pdf_heat_capacity_P_polyfit(exp_data=exp_data, - filename=filename) + def plot_pdf_heat_capacity_P_polyfit( + self, exp_data=None, filename="Cp-temperature_polyfit.pdf" + ): + """Plot C_P by fittings vs temperature in pdf.""" + self._qha.plot_pdf_heat_capacity_P_polyfit(exp_data=exp_data, filename=filename) - def write_heat_capacity_P_polyfit(self, - filename='Cp-temperature_polyfit.dat', - filename_ev='entropy-volume.dat', - filename_cvv='Cv-volume.dat', - filename_dsdvt='dsdv-temperature.dat'): - self._qha.write_heat_capacity_P_polyfit(filename=filename, - filename_ev=filename_ev, - filename_cvv=filename_cvv, - filename_dsdvt=filename_dsdvt) + def write_heat_capacity_P_polyfit( + self, + filename="Cp-temperature_polyfit.dat", + filename_ev="entropy-volume.dat", + filename_cvv="Cv-volume.dat", + filename_dsdvt="dsdv-temperature.dat", + ): + """Write C_P by fittings vs temperature in file.""" + self._qha.write_heat_capacity_P_polyfit( + filename=filename, + filename_ev=filename_ev, + filename_cvv=filename_cvv, + filename_dsdvt=filename_dsdvt, + ) def plot_gruneisen_temperature(self): + """Return pyplot of Grueneisen parameter vs temperature.""" return self._qha.plot_gruneisen_temperature() - def plot_pdf_gruneisen_temperature(self, - filename='gruneisen-temperature.pdf'): + def plot_pdf_gruneisen_temperature(self, filename="gruneisen-temperature.pdf"): + """Plot Grueneisen parameter vs temperature in pdf.""" self._qha.plot_pdf_gruneisen_temperature(filename=filename) - def write_gruneisen_temperature(self, filename='gruneisen-temperature.dat'): + def write_gruneisen_temperature(self, filename="gruneisen-temperature.dat"): + """Write Grueneisen parameter vs temperature in file.""" self._qha.write_gruneisen_temperature(filename=filename) def get_bulk_modulus(self): - warnings.warn("PhonopyQHA.get_bulk_modulus() is deprecated." - "Use bulk_modulus attribute.", - DeprecationWarning) + """Return bulk moduli with no phonon contribution.""" + warnings.warn( + "PhonopyQHA.get_bulk_modulus() is deprecated." + "Use bulk_modulus attribute.", + DeprecationWarning, + ) return self.bulk_modulus def get_helmholtz_volume(self): - warnings.warn("PhonopyQHA.get_helmholtz_volume() is deprecated." - "Use helmholtz_volume attribute.", - DeprecationWarning) + """Return Helmholtz free energies at temperatures and volumes.""" + warnings.warn( + "PhonopyQHA.get_helmholtz_volume() is deprecated." + "Use helmholtz_volume attribute.", + DeprecationWarning, + ) return self.helmholtz_volume def get_volume_temperature(self): - warnings.warn("PhonopyQHA.get_volume_temperature() is deprecated." - "Use volume_temperature attribute.", - DeprecationWarning) + """Return equilibrium volumes at temperatures.""" + warnings.warn( + "PhonopyQHA.get_volume_temperature() is deprecated." + "Use volume_temperature attribute.", + DeprecationWarning, + ) return self.volume_temperature def get_thermal_expansion(self): - warnings.warn("PhonopyQHA.get_thermal_expansion() is deprecated." - "Use thermal_expansion attribute.", - DeprecationWarning) + """Return thermal expansion coefficients at temperatures.""" + warnings.warn( + "PhonopyQHA.get_thermal_expansion() is deprecated." + "Use thermal_expansion attribute.", + DeprecationWarning, + ) return self.thermal_expansion def get_gibbs_temperature(self): - warnings.warn("PhonopyQHA.get_gibbs_temperature() is deprecated." - "Use gibbs_temperature attribute.", - DeprecationWarning) + """Return Gibbs free energies at temperatures.""" + warnings.warn( + "PhonopyQHA.get_gibbs_temperature() is deprecated." + "Use gibbs_temperature attribute.", + DeprecationWarning, + ) return self.gibbs_temperature def get_bulk_modulus_temperature(self): - warnings.warn("PhonopyQHA.get_bulk_modulus_temperature() is deprecated." - "Use bulk_modulus_temperature attribute.", - DeprecationWarning) + """Return bulk moduli at temperatures.""" + warnings.warn( + "PhonopyQHA.get_bulk_modulus_temperature() is deprecated." + "Use bulk_modulus_temperature attribute.", + DeprecationWarning, + ) return self.bulk_modulus_temperature def get_heat_capacity_P_numerical(self): - warnings.warn("PhonopyQHA.get_heat_capacity_P_numerical() is deprecated." - "Use heat_capacity_P_numerical attribute.", - DeprecationWarning) + """Return C_P calculated by numerical differentiation.""" + warnings.warn( + "PhonopyQHA.get_heat_capacity_P_numerical() is deprecated." + "Use heat_capacity_P_numerical attribute.", + DeprecationWarning, + ) return self.heat_capacity_P_numerical def get_heat_capacity_P_polyfit(self): - warnings.warn("PhonopyQHA.get_heat_capacity_P_polyfit() is deprecated." - "Use heat_capacity_P_polyfit attribute.", - DeprecationWarning) + """Return C_P calculated by fittings.""" + warnings.warn( + "PhonopyQHA.get_heat_capacity_P_polyfit() is deprecated." + "Use heat_capacity_P_polyfit attribute.", + DeprecationWarning, + ) return self.heat_capacity_P_polyfit def get_gruneisen_temperature(self): - warnings.warn("PhonopyQHA.get_gruneisen_temperature() is deprecated." - "Use gruneisen_temperature attribute.", - DeprecationWarning) + """Return Grueneisen paramters at temperatures.""" + warnings.warn( + "PhonopyQHA.get_gruneisen_temperature() is deprecated." + "Use gruneisen_temperature attribute.", + DeprecationWarning, + ) return self.gruneisen_temperature diff --git a/phonopy/cui/__init__.py b/phonopy/cui/__init__.py index e69de29b..7c385424 100644 --- a/phonopy/cui/__init__.py +++ b/phonopy/cui/__init__.py @@ -0,0 +1,34 @@ +"""Routines for command user interface.""" +# Copyright (C) 2021 Atsushi Togo +# All rights reserved. +# +# This file is part of phonopy. +# +# Redistribution and use in source and binary forms, with or without +# modification, are permitted provided that the following conditions +# are met: +# +# * Redistributions of source code must retain the above copyright +# notice, this list of conditions and the following disclaimer. +# +# * Redistributions in binary form must reproduce the above copyright +# notice, this list of conditions and the following disclaimer in +# the documentation and/or other materials provided with the +# distribution. +# +# * Neither the name of the phonopy project nor the names of its +# contributors may be used to endorse or promote products derived +# from this software without specific prior written permission. +# +# THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS +# "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT +# LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS +# FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE +# COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, +# INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, +# BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; +# LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER +# CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT +# LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN +# ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE +# POSSIBILITY OF SUCH DAMAGE. diff --git a/phonopy/cui/collect_cell_info.py b/phonopy/cui/collect_cell_info.py index 17e015bc..0ca84203 100644 --- a/phonopy/cui/collect_cell_info.py +++ b/phonopy/cui/collect_cell_info.py @@ -1,3 +1,4 @@ +"""Routines to collect crystal structure information.""" # Copyright (C) 2018 Atsushi Togo # All rights reserved. # @@ -33,29 +34,34 @@ # POSSIBILITY OF SUCH DAMAGE. import numpy as np + from phonopy.interface.calculator import ( - read_crystal_structure, get_default_cell_filename) -from phonopy.interface.vasp import read_vasp + get_default_cell_filename, + read_crystal_structure, +) from phonopy.interface.phonopy_yaml import PhonopyYaml +from phonopy.interface.vasp import read_vasp -def collect_cell_info(supercell_matrix=None, - primitive_matrix=None, - interface_mode=None, - cell_filename=None, - chemical_symbols=None, - enforce_primitive_matrix_auto=False, - phonopy_yaml_cls=None, - symprec=1e-5, - return_dict=False): +def collect_cell_info( + supercell_matrix=None, + primitive_matrix=None, + interface_mode=None, + cell_filename=None, + chemical_symbols=None, + enforce_primitive_matrix_auto=False, + phonopy_yaml_cls=None, + symprec=1e-5, + return_dict=False, +): + """Collect crystal structure information from inputs.""" # In some cases, interface mode falls back to phonopy_yaml mode. fallback_reason = _fallback_to_phonopy_yaml( - supercell_matrix, - interface_mode, - cell_filename) + supercell_matrix, interface_mode, cell_filename + ) if fallback_reason: - _interface_mode = 'phonopy_yaml' + _interface_mode = "phonopy_yaml" elif interface_mode is None: _interface_mode = None else: @@ -65,34 +71,40 @@ def collect_cell_info(supercell_matrix=None, filename=cell_filename, interface_mode=_interface_mode, chemical_symbols=chemical_symbols, - phonopy_yaml_cls=phonopy_yaml_cls) + phonopy_yaml_cls=phonopy_yaml_cls, + ) # Error check if unitcell is None: - err_msg = _get_error_message(optional_structure_info, - interface_mode, - fallback_reason, - cell_filename, - phonopy_yaml_cls) + err_msg = _get_error_message( + optional_structure_info, + interface_mode, + fallback_reason, + cell_filename, + phonopy_yaml_cls, + ) return err_msg # Retrieve more information on cells - (interface_mode_out, - supercell_matrix_out, - primitive_matrix_out) = _collect_cells_info( - _interface_mode, - optional_structure_info, - interface_mode, - supercell_matrix, - primitive_matrix, - enforce_primitive_matrix_auto) + ( + interface_mode_out, + supercell_matrix_out, + primitive_matrix_out, + ) = _collect_cells_info( + _interface_mode, + optional_structure_info, + interface_mode, + supercell_matrix, + primitive_matrix, + enforce_primitive_matrix_auto, + ) # Another error check - msg_list = ["Crystal structure was read from \"%s\"." - % optional_structure_info[0], ] + msg_list = [ + 'Crystal structure was read from "%s".' % optional_structure_info[0], + ] if supercell_matrix_out is None: - msg_list.append( - "Supercell matrix (DIM or --dim) information was not found.") + msg_list.append("Supercell matrix (DIM or --dim) information was not found.") return "\n".join(msg_list) if np.linalg.det(unitcell.get_cell()) < 0.0: @@ -100,27 +112,33 @@ def collect_cell_info(supercell_matrix=None, return "\n".join(msg_list) # Succeeded! - if _interface_mode == 'phonopy_yaml': - phpy_yaml = optional_structure_info[1] + if _interface_mode == "phonopy_yaml": + phpy_yaml: PhonopyYaml = optional_structure_info[1] else: phpy_yaml = None if return_dict: - return {'unitcell': unitcell, - 'supercell_matrix': supercell_matrix_out, - 'primitive_matrix': primitive_matrix_out, - 'optional_structure_info': optional_structure_info, - 'interface_mode': interface_mode_out, - 'phonopy_yaml': phpy_yaml} + return { + "unitcell": unitcell, + "supercell_matrix": supercell_matrix_out, + "primitive_matrix": primitive_matrix_out, + "optional_structure_info": optional_structure_info, + "interface_mode": interface_mode_out, + "phonopy_yaml": phpy_yaml, + } else: - return (unitcell, supercell_matrix_out, primitive_matrix_out, - optional_structure_info, interface_mode_out, phpy_yaml) + return ( + unitcell, + supercell_matrix_out, + primitive_matrix_out, + optional_structure_info, + interface_mode_out, + phpy_yaml, + ) -def _fallback_to_phonopy_yaml(supercell_matrix, - interface_mode, - cell_filename): - """Find possibility to fallback to phonopy.yaml mode +def _fallback_to_phonopy_yaml(supercell_matrix, interface_mode, cell_filename): + """Find possibility to fallback to phonopy.yaml mode. Fallback happens in any of the following cases. @@ -145,7 +163,6 @@ def _fallback_to_phonopy_yaml(supercell_matrix, None means fallback to phonopy.yaml mode will not happen. """ - fallback_reason = None if interface_mode is None: @@ -159,7 +176,7 @@ def _fallback_to_phonopy_yaml(supercell_matrix, def _poscar_failed(cell_filename): - """Determine if fall back happens + """Determine if fall back happens. 1) read_vasp (parsing POSCAR-style file) is failed. --> fallback @@ -181,11 +198,10 @@ def _poscar_failed(cell_filename): handled properly (read_crystal_structure). """ - fallback_reason = None try: if cell_filename is None: - read_vasp(get_default_cell_filename('vasp')) + read_vasp(get_default_cell_filename("vasp")) else: read_vasp(cell_filename) except ValueError: @@ -201,17 +217,16 @@ def _poscar_failed(cell_filename): return fallback_reason -def _collect_cells_info(_interface_mode, - optional_structure_info, - interface_mode, - supercell_matrix, - primitive_matrix, - enforce_primitive_matrix_auto): - """This is a method just to wrap up and exclude dirty stuffs.""" - - if (_interface_mode == 'phonopy_yaml' and - optional_structure_info[1] is not None): - phpy = optional_structure_info[1] +def _collect_cells_info( + _interface_mode, + optional_structure_info, + interface_mode, + supercell_matrix, + primitive_matrix, + enforce_primitive_matrix_auto, +): + if _interface_mode == "phonopy_yaml" and optional_structure_info[1] is not None: + phpy: PhonopyYaml = optional_structure_info[1] if phpy.calculator is None: interface_mode_out = interface_mode else: @@ -225,17 +240,17 @@ def _collect_cells_info(_interface_mode, elif phpy.primitive_matrix is not None: _primitive_matrix = phpy.primitive_matrix else: - _primitive_matrix = 'auto' + _primitive_matrix = "auto" else: interface_mode_out = _interface_mode _supercell_matrix = supercell_matrix _primitive_matrix = primitive_matrix if enforce_primitive_matrix_auto: - _primitive_matrix = 'auto' + _primitive_matrix = "auto" - if _supercell_matrix is None and _primitive_matrix == 'auto': - supercell_matrix_out = np.eye(3, dtype='intc') + if _supercell_matrix is None and _primitive_matrix == "auto": + supercell_matrix_out = np.eye(3, dtype="intc") else: supercell_matrix_out = _supercell_matrix @@ -244,11 +259,13 @@ def _collect_cells_info(_interface_mode, return interface_mode_out, supercell_matrix_out, primitive_matrix_out -def _get_error_message(optional_structure_info, - interface_mode, - fallback_reason, - cell_filename, - phonopy_yaml_cls): +def _get_error_message( + optional_structure_info, + interface_mode, + fallback_reason, + cell_filename, + phonopy_yaml_cls, +): final_cell_filename = optional_structure_info[0] if phonopy_yaml_cls is None: _phonopy_yaml_cls = PhonopyYaml @@ -258,10 +275,12 @@ def _get_error_message(optional_structure_info, if fallback_reason is None: msg_list = [] if cell_filename != final_cell_filename: - msg_list.append("Crystal structure file \"%s\" was not found." - % cell_filename) - msg_list.append("Crystal structure file \"%s\" was not found." - % final_cell_filename) + msg_list.append( + 'Crystal structure file "%s" was not found.' % cell_filename + ) + msg_list.append( + 'Crystal structure file "%s" was not found.' % final_cell_filename + ) return "\n".join(msg_list) #################################### @@ -269,32 +288,32 @@ def _get_error_message(optional_structure_info, #################################### msg_list = [] - if fallback_reason in ["default file not found", - "read_vasp parsing failed"]: + if fallback_reason in ["default file not found", "read_vasp parsing failed"]: if cell_filename: vasp_filename = cell_filename else: - vasp_filename = get_default_cell_filename('vasp') + vasp_filename = get_default_cell_filename("vasp") if fallback_reason == "read_vasp parsing failed": msg_list.append( - "Parsing crystal structure file of \"%s\" failed." - % vasp_filename) + 'Parsing crystal structure file of "%s" failed.' % vasp_filename + ) else: msg_list.append( - "Crystal structure file of \"%s\" was not found." - % vasp_filename) + 'Crystal structure file of "%s" was not found.' % vasp_filename + ) elif fallback_reason == "no supercell matrix given": - msg_list.append("Supercell matrix (DIM or --dim) was not explicitly " - "specified.") + msg_list.append( + "Supercell matrix (DIM or --dim) was not explicitly " "specified." + ) - msg_list.append("By this reason, %s_yaml mode was invoked." - % _phonopy_yaml_cls.command_name) + msg_list.append( + "By this reason, %s_yaml mode was invoked." % _phonopy_yaml_cls.command_name + ) if final_cell_filename is None: # No phonopy*.yaml file was found. - filenames = ["\"%s\"" % name - for name in _phonopy_yaml_cls.default_filenames] + filenames = ['"%s"' % name for name in _phonopy_yaml_cls.default_filenames] if len(filenames) == 1: text = filenames[0] elif len(filenames) == 2: @@ -308,6 +327,6 @@ def _get_error_message(optional_structure_info, phpy = optional_structure_info[1] if phpy is None: # Failed to parse phonopy*.yaml. - msg_list.append("But parsing \"%s\" failed." % final_cell_filename) + msg_list.append('But parsing "%s" failed.' % final_cell_filename) return "\n".join(msg_list) diff --git a/phonopy/cui/create_force_sets.py b/phonopy/cui/create_force_sets.py index 95820cce..ec7947fd 100644 --- a/phonopy/cui/create_force_sets.py +++ b/phonopy/cui/create_force_sets.py @@ -1,3 +1,4 @@ +"""Utilities to create force sets for main CUI script.""" # Copyright (C) 2020 Atsushi Togo # All rights reserved. # @@ -34,47 +35,56 @@ import numpy as np -from phonopy.interface.phonopy_yaml import PhonopyYaml -from phonopy.interface.calculator import get_force_sets, get_force_sets_wien2k + from phonopy.file_IO import parse_disp_yaml, write_FORCE_SETS +from phonopy.interface.calculator import get_force_sets, get_force_sets_wien2k +from phonopy.interface.phonopy_yaml import PhonopyYaml -def create_FORCE_SETS(interface_mode, - force_filenames, - symmetry_tolerance=None, - wien2k_P1_mode=False, - force_sets_zero_mode=False, - disp_filename='disp.yaml', - force_sets_filename='FORCE_SETS', - write_forcesets_yaml=False, - log_level=0): +def create_FORCE_SETS( + interface_mode, + force_filenames, + symmetry_tolerance=None, + wien2k_P1_mode=False, + force_sets_zero_mode=False, + disp_filename="disp.yaml", + force_sets_filename="FORCE_SETS", + write_forcesets_yaml=False, + log_level=0, +): """Create FORCE_SETS from phonopy_disp.yaml and calculator output files. Reading disp.yaml instead of phonopy_disp.yaml is deprecated. """ - if log_level > 0: if interface_mode: print("Calculator interface: %s" % interface_mode) - print("Displacements were read from \"%s\"." % disp_filename) - if disp_filename == 'disp.yaml': - print('') + print('Displacements were read from "%s".' % disp_filename) + if disp_filename == "disp.yaml": + print("") print("NOTE:") - print(" From phonopy v2.0, displacements are written into " - "\"phonopy_disp.yaml\".") - print(" \"disp.yaml\" is still supported for reading except for " - "Wien2k interface, ") + print( + " From phonopy v2.0, displacements are written into " + '"phonopy_disp.yaml".' + ) + print( + ' "disp.yaml" is still supported for reading except for ' + "Wien2k interface, " + ) print(" but is deprecated.") - print('') + print("") if force_sets_zero_mode: - print("Forces in %s are subtracted from forces in all " - "other files." % force_filenames[0]) + print( + "Forces in %s are subtracted from forces in all " + "other files." % force_filenames[0] + ) - if disp_filename == 'disp.yaml': - if interface_mode == 'wien2k': - disp_dataset, supercell = parse_disp_yaml(filename=disp_filename, - return_cell=True) + if disp_filename == "disp.yaml": + if interface_mode == "wien2k": + disp_dataset, supercell = parse_disp_yaml( + filename=disp_filename, return_cell=True + ) else: disp_dataset = parse_disp_yaml(filename=disp_filename) else: @@ -83,80 +93,83 @@ def create_FORCE_SETS(interface_mode, supercell = phpy_yaml.supercell disp_dataset = phpy_yaml.dataset - if 'natom' in disp_dataset: # type-1 dataset - num_atoms = disp_dataset['natom'] - num_displacements = len(disp_dataset['first_atoms']) + if "natom" in disp_dataset: # type-1 dataset + num_atoms = disp_dataset["natom"] + num_displacements = len(disp_dataset["first_atoms"]) dataset_type = 1 - elif 'displacements' in disp_dataset: # type-2 dataset - num_atoms = disp_dataset['displacements'].shape[1] - num_displacements = disp_dataset['displacements'].shape[0] + elif "displacements" in disp_dataset: # type-2 dataset + num_atoms = disp_dataset["displacements"].shape[1] + num_displacements = disp_dataset["displacements"].shape[0] dataset_type = 2 else: - raise RuntimeError("Number of atoms could not be retrieved from %s" - % disp_filename) + raise RuntimeError( + "Number of atoms could not be retrieved from %s" % disp_filename + ) if force_sets_zero_mode: num_displacements += 1 - if not check_number_of_force_files(num_displacements, - force_filenames, - disp_filename): + if not check_number_of_force_files( + num_displacements, force_filenames, disp_filename + ): force_sets = [] - elif interface_mode == 'wien2k': + elif interface_mode == "wien2k": force_sets = get_force_sets_wien2k( - num_displacements, force_filenames, - disp_filename, supercell, disp_dataset, wien2k_P1_mode=wien2k_P1_mode, symmetry_tolerance=symmetry_tolerance, - verbose=(log_level > 0)) + verbose=(log_level > 0), + ) else: - force_sets = get_force_sets(interface_mode, - num_atoms, - num_displacements, - force_filenames, - disp_filename=disp_filename, - verbose=(log_level > 0)) + force_sets = get_force_sets( + interface_mode, + num_atoms, + force_filenames, + verbose=(log_level > 0), + ) if force_sets: if force_sets_zero_mode: force_sets = _subtract_residual_forces(force_sets) if dataset_type == 1: - for forces, disp in zip(force_sets, disp_dataset['first_atoms']): - disp['forces'] = forces + for forces, disp in zip(force_sets, disp_dataset["first_atoms"]): + disp["forces"] = forces elif dataset_type == 2: - disp_dataset['forces'] = np.array( - force_sets, dtype='double', order='C') + disp_dataset["forces"] = np.array(force_sets, dtype="double", order="C") else: raise RuntimeError("FORCE_SETS could not be created.") write_FORCE_SETS(disp_dataset, filename=force_sets_filename) if log_level > 0: - print("\"%s\" has been created." % force_sets_filename) + print('"%s" has been created.' % force_sets_filename) - if disp_filename != 'disp.yaml' and write_forcesets_yaml: + if disp_filename != "disp.yaml" and write_forcesets_yaml: phpy_yaml.dataset = disp_dataset - with open("phonopy_force_sets.yaml", 'w') as w: + with open("phonopy_force_sets.yaml", "w") as w: w.write(str(phpy_yaml)) if log_level > 0: - print("\"%s\" has been created." % "phonopy_force_sets.yaml") + print('"%s" has been created.' % "phonopy_force_sets.yaml") else: if log_level > 0: print("%s could not be created." % force_sets_filename) -def check_number_of_force_files(num_displacements, - force_filenames, - disp_filename): +def check_number_of_force_files(num_displacements, force_filenames, disp_filename): + """Verify number of supercell force files. + + This function is public because being used from phono3py. + + """ if num_displacements != len(force_filenames): - print('') - print("Number of files to be read (%d) don't match to" % - len(force_filenames)) - print("the number of displacements (%d) in %s." % - (num_displacements, disp_filename)) + print("") + print("Number of files to be read (%d) don't match to" % len(force_filenames)) + print( + "the number of displacements (%d) in %s." + % (num_displacements, disp_filename) + ) return False else: return True diff --git a/phonopy/cui/load.py b/phonopy/cui/load.py index c8f3e55b..5b22f2d2 100644 --- a/phonopy/cui/load.py +++ b/phonopy/cui/load.py @@ -1,3 +1,4 @@ +"""Phonopy loader.""" # Copyright (C) 2018 Atsushi Togo # All rights reserved. # @@ -33,37 +34,40 @@ # POSSIBILITY OF SUCH DAMAGE. import numpy as np -from phonopy.api_phonopy import Phonopy -from phonopy.interface.phonopy_yaml import PhonopyYaml -from phonopy.interface.calculator import get_default_physical_units + import phonopy.cui.load_helper as load_helper +from phonopy.api_phonopy import Phonopy +from phonopy.interface.calculator import get_default_physical_units +from phonopy.interface.phonopy_yaml import PhonopyYaml from phonopy.structure.cells import get_primitive_matrix -def load(phonopy_yaml=None, # phonopy.yaml-like must be the first argument. - supercell_matrix=None, - primitive_matrix=None, - is_nac=True, - calculator=None, - unitcell=None, - supercell=None, - nac_params=None, - unitcell_filename=None, - supercell_filename=None, - born_filename=None, - force_sets_filename=None, - force_constants_filename=None, - fc_calculator=None, - fc_calculator_options=None, - factor=None, - frequency_scale_factor=None, - produce_fc=True, - is_symmetry=True, - symmetrize_fc=True, - is_compact_fc=True, - store_dense_svecs=False, - symprec=1e-5, - log_level=0): +def load( + phonopy_yaml=None, # phonopy.yaml-like must be the first argument. + supercell_matrix=None, + primitive_matrix=None, + is_nac=True, + calculator=None, + unitcell=None, + supercell=None, + nac_params=None, + unitcell_filename=None, + supercell_filename=None, + born_filename=None, + force_sets_filename=None, + force_constants_filename=None, + fc_calculator=None, + fc_calculator_options=None, + factor=None, + frequency_scale_factor=None, + produce_fc=True, + is_symmetry=True, + symmetrize_fc=True, + is_compact_fc=True, + store_dense_svecs=False, + symprec=1e-5, + log_level=0, +) -> Phonopy: """Create Phonopy instance from parameters and/or input files. "phonopy_yaml"-like file is parsed unless crystal structure information @@ -198,11 +202,12 @@ def load(phonopy_yaml=None, # phonopy.yaml-like must be the first argument. Verbosity control. Default is 0. """ - - if (supercell is not None or - supercell_filename is not None or - unitcell is not None or - unitcell_filename is not None): # noqa E129 + if ( + supercell is not None + or supercell_filename is not None + or unitcell is not None + or unitcell_filename is not None + ): # noqa E129 cell, smat, pmat = load_helper.get_cell_settings( supercell_matrix=supercell_matrix, primitive_matrix=primitive_matrix, @@ -212,7 +217,8 @@ def load(phonopy_yaml=None, # phonopy.yaml-like must be the first argument. supercell_filename=supercell_filename, calculator=calculator, symprec=symprec, - log_level=log_level) + log_level=log_level, + ) _calculator = calculator _nac_params = nac_params _dataset = None @@ -223,7 +229,7 @@ def load(phonopy_yaml=None, # phonopy.yaml-like must be the first argument. cell = phpy_yaml.unitcell smat = phpy_yaml.supercell_matrix if smat is None: - smat = np.eye(3, dtype='intc', order='C') + smat = np.eye(3, dtype="intc", order="C") if primitive_matrix is not None: pmat = get_primitive_matrix(primitive_matrix, symprec=symprec) else: @@ -241,29 +247,30 @@ def load(phonopy_yaml=None, # phonopy.yaml-like must be the first argument. else: _calculator = calculator else: - msg = ("Cell information could not found. " - "Phonopy instance loading failed.") + msg = "Cell information could not found. " "Phonopy instance loading failed." raise RuntimeError(msg) if log_level and _calculator is not None: - print("Set \"%s\" mode." % _calculator) + print('Set "%s" mode.' % _calculator) # units keywords: factor, nac_factor, distance_to_A units = get_default_physical_units(_calculator) if factor is None: - _factor = units['factor'] + _factor = units["factor"] else: _factor = factor - phonon = Phonopy(cell, - smat, - primitive_matrix=pmat, - factor=_factor, - frequency_scale_factor=frequency_scale_factor, - symprec=symprec, - is_symmetry=is_symmetry, - store_dense_svecs=store_dense_svecs, - calculator=_calculator, - log_level=log_level) + phonon = Phonopy( + cell, + smat, + primitive_matrix=pmat, + factor=_factor, + frequency_scale_factor=frequency_scale_factor, + symprec=symprec, + is_symmetry=is_symmetry, + store_dense_svecs=store_dense_svecs, + calculator=_calculator, + log_level=log_level, + ) # NAC params if born_filename is not None or _nac_params is not None or is_nac: @@ -272,8 +279,9 @@ def load(phonopy_yaml=None, # phonopy.yaml-like must be the first argument. nac_params=_nac_params, born_filename=born_filename, is_nac=is_nac, - nac_factor=units['nac_factor'], - log_level=log_level) + nac_factor=units["nac_factor"], + log_level=log_level, + ) if ret_nac_params is not None: phonon.nac_params = ret_nac_params @@ -289,6 +297,7 @@ def load(phonopy_yaml=None, # phonopy.yaml-like must be the first argument. produce_fc=produce_fc, symmetrize_fc=symmetrize_fc, is_compact_fc=is_compact_fc, - log_level=log_level) + log_level=log_level, + ) return phonon diff --git a/phonopy/cui/load_helper.py b/phonopy/cui/load_helper.py index ab5955dc..30d8b3c6 100644 --- a/phonopy/cui/load_helper.py +++ b/phonopy/cui/load_helper.py @@ -34,53 +34,67 @@ # POSSIBILITY OF SUCH DAMAGE. import os + import numpy as np -from phonopy.interface.calculator import read_crystal_structure -from phonopy.structure.cells import get_primitive_matrix + from phonopy.file_IO import ( - parse_BORN, read_force_constants_hdf5, parse_FORCE_SETS, - parse_FORCE_CONSTANTS) + parse_BORN, + parse_FORCE_CONSTANTS, + parse_FORCE_SETS, + read_force_constants_hdf5, +) +from phonopy.interface.calculator import ( + get_force_constant_conversion_factor, + read_crystal_structure, +) from phonopy.structure.atoms import PhonopyAtoms -from phonopy.interface.calculator import get_force_constant_conversion_factor +from phonopy.structure.cells import get_primitive_matrix -def get_cell_settings(supercell_matrix=None, - primitive_matrix=None, - unitcell=None, - supercell=None, - unitcell_filename=None, - supercell_filename=None, - calculator=None, - symprec=1e-5, - log_level=0): +def get_cell_settings( + supercell_matrix=None, + primitive_matrix=None, + unitcell=None, + supercell=None, + unitcell_filename=None, + supercell_filename=None, + calculator=None, + symprec=1e-5, + log_level=0, +): """Return crystal structures.""" optional_structure_info = None - if (primitive_matrix is None or - (type(primitive_matrix) is str and primitive_matrix == "auto")): # noqa E129 - pmat = 'auto' + if primitive_matrix is None or ( + type(primitive_matrix) is str and primitive_matrix == "auto" + ): # noqa E129 + pmat = "auto" else: pmat = primitive_matrix if unitcell_filename is not None: cell, optional_structure_info = _read_crystal_structure( - filename=unitcell_filename, interface_mode=calculator) + filename=unitcell_filename, interface_mode=calculator + ) smat = supercell_matrix if log_level: - print("Unit cell structure was read from \"%s\"." - % optional_structure_info[0]) + print( + 'Unit cell structure was read from "%s".' % optional_structure_info[0] + ) elif supercell_filename is not None: cell, optional_structure_info = read_crystal_structure( - filename=supercell_filename, interface_mode=calculator) - smat = np.eye(3, dtype='intc', order='C') + filename=supercell_filename, interface_mode=calculator + ) + smat = np.eye(3, dtype="intc", order="C") if log_level: - print("Supercell structure was read from \"%s\"." - % optional_structure_info[0]) + print( + 'Supercell structure was read from "%s".' % optional_structure_info[0] + ) elif unitcell is not None: cell = PhonopyAtoms(atoms=unitcell) smat = supercell_matrix elif supercell is not None: cell = PhonopyAtoms(atoms=supercell) - smat = np.eye(3, dtype='intc', order='C') + smat = np.eye(3, dtype="intc", order="C") else: raise RuntimeError("Cell has to be specified.") @@ -94,36 +108,38 @@ def get_cell_settings(supercell_matrix=None, return cell, smat, pmat -def get_nac_params(primitive=None, - nac_params=None, - born_filename=None, - is_nac=True, - nac_factor=None, - log_level=0): +def get_nac_params( + primitive=None, + nac_params=None, + born_filename=None, + is_nac=True, + nac_factor=None, + log_level=0, +): """Look for and return NAC parameters.""" if born_filename is not None: _nac_params = parse_BORN(primitive, filename=born_filename) if log_level: - print("NAC parameters were read from \"%s\"." % born_filename) + print('NAC parameters were read from "%s".' % born_filename) elif nac_params is not None: # nac_params input or phonopy_yaml.nac_params _nac_params = nac_params elif is_nac and os.path.isfile("BORN"): _nac_params = parse_BORN(primitive, filename="BORN") if log_level: - print("NAC params were read from \"BORN\".") + print('NAC params were read from "BORN".') else: _nac_params = None if _nac_params is not None: - if 'factor' not in _nac_params or _nac_params['factor'] is None: - _nac_params['factor'] = nac_factor + if "factor" not in _nac_params or _nac_params["factor"] is None: + _nac_params["factor"] = nac_factor return _nac_params -def read_force_constants_from_hdf5(filename='force_constants.hdf5', - p2s_map=None, - calculator=None): +def read_force_constants_from_hdf5( + filename="force_constants.hdf5", p2s_map=None, calculator=None +): """Convert force constants physical unit. Each calculator interface has own default force constants physical unit. @@ -136,9 +152,9 @@ def read_force_constants_from_hdf5(filename='force_constants.hdf5', This method is also used from phonopy script. """ - fc, fc_unit = read_force_constants_hdf5(filename=filename, - p2s_map=p2s_map, - return_physical_unit=True) + fc, fc_unit = read_force_constants_hdf5( + filename=filename, p2s_map=p2s_map, return_physical_unit=True + ) if fc_unit is None: return fc else: @@ -147,17 +163,18 @@ def read_force_constants_from_hdf5(filename='force_constants.hdf5', def set_dataset_and_force_constants( - phonon, - dataset, - fc, # From phonopy_yaml - force_constants_filename=None, - force_sets_filename=None, - fc_calculator=None, - fc_calculator_options=None, - produce_fc=True, - symmetrize_fc=True, - is_compact_fc=True, - log_level=0): + phonon, + dataset, + fc, # From phonopy_yaml + force_constants_filename=None, + force_sets_filename=None, + fc_calculator=None, + fc_calculator_options=None, + produce_fc=True, + symmetrize_fc=True, + is_compact_fc=True, + log_level=0, +): """Set displacement-force dataset and force constants.""" natom = len(phonon.supercell) @@ -190,49 +207,52 @@ def set_dataset_and_force_constants( if _fc is not None: phonon.force_constants = _fc if log_level: - print("Force constants were read from \"%s\"." - % _force_constants_filename) + print('Force constants were read from "%s".' % _force_constants_filename) if phonon.force_constants is None: # Overwrite dataset if _dataset is not None: phonon.dataset = _dataset if log_level: - print("Force sets were read from \"%s\"." - % _force_sets_filename) + print('Force sets were read from "%s".' % _force_sets_filename) if produce_fc: - _produce_force_constants(phonon, - fc_calculator, - fc_calculator_options, - symmetrize_fc, - is_compact_fc, - log_level) + _produce_force_constants( + phonon, + fc_calculator, + fc_calculator_options, + symmetrize_fc, + is_compact_fc, + log_level, + ) def _read_force_constants_file(phonon, force_constants_filename): - dot_split = force_constants_filename.split('.') + dot_split = force_constants_filename.split(".") p2s_map = phonon.primitive.p2s_map - if len(dot_split) > 1 and dot_split[-1] == 'hdf5': + if len(dot_split) > 1 and dot_split[-1] == "hdf5": _fc = read_force_constants_from_hdf5( filename=force_constants_filename, p2s_map=p2s_map, - calculator=phonon.calculator) + calculator=phonon.calculator, + ) else: - _fc = parse_FORCE_CONSTANTS(filename=force_constants_filename, - p2s_map=p2s_map) + _fc = parse_FORCE_CONSTANTS(filename=force_constants_filename, p2s_map=p2s_map) return _fc -def _produce_force_constants(phonon, - fc_calculator, - fc_calculator_options, - symmetrize_fc, - is_compact_fc, - log_level): +def _produce_force_constants( + phonon, + fc_calculator, + fc_calculator_options, + symmetrize_fc, + is_compact_fc, + log_level, +): phonon.produce_force_constants( calculate_full_force_constants=(not is_compact_fc), fc_calculator=fc_calculator, - fc_calculator_options=fc_calculator_options) + fc_calculator_options=fc_calculator_options, + ) if symmetrize_fc: phonon.symmetrize_force_constants(show_drift=(log_level > 0)) if log_level: @@ -241,17 +261,14 @@ def _produce_force_constants(phonon, def _read_crystal_structure(filename=None, interface_mode=None): try: - return read_crystal_structure(filename=filename, - interface_mode=interface_mode) + return read_crystal_structure(filename=filename, interface_mode=interface_mode) except FileNotFoundError: raise except Exception: msg = [ - "============================ phonopy.load " - "============================", + "============================ phonopy.load " "============================", " Reading crystal structure file failed in phonopy.load.", - " Maybe phonopy.load(..., calculator='') " - "expected?", - "============================ phonopy.load " - "============================"] + " Maybe phonopy.load(..., calculator='') " "expected?", + "============================ phonopy.load " "============================", + ] raise RuntimeError("\n".join(msg)) diff --git a/phonopy/cui/phonopy_argparse.py b/phonopy/cui/phonopy_argparse.py index c62eee6c..ccceeaa9 100644 --- a/phonopy/cui/phonopy_argparse.py +++ b/phonopy/cui/phonopy_argparse.py @@ -40,10 +40,10 @@ def fix_deprecated_option_names(argv): """Replace underscore in command option name by hyphen.""" deprecated = [] for i, v in enumerate(argv[1:]): - if v[0] == '-': - tag = v.split('=')[0] - if '_' in tag: - correct_tag = tag.replace('_', '-') + if v[0] == "-": + tag = v.split("=")[0] + if "_" in tag: + correct_tag = tag.replace("_", "-") deprecated.append(tag) argv[i + 1] = v.replace(tag, correct_tag) @@ -52,222 +52,409 @@ def fix_deprecated_option_names(argv): def show_deprecated_option_warnings(deprecated): """Show warning when underscore is included in command option name.""" - lines = ["Option names with underscores are deprecated, by which", - "the underscores are replaced by dashes. Therefore"] + lines = [ + "Option names with underscores are deprecated, by which", + "the underscores are replaced by dashes. Therefore", + ] for tag in deprecated: - lines.append("'%s' has to be written as '%s'." % - (tag, tag.replace('_', '-'))) + lines.append("'%s' has to be written as '%s'." % (tag, tag.replace("_", "-"))) maxlen = max([len(line) for line in lines]) print("*" * maxlen) - print('\n'.join(lines)) + print("\n".join(lines)) print("*" * maxlen) print("") -def get_parser(fc_symmetry=False, - is_nac=False, - include_born=False, - load_phonopy_yaml=False): +def get_parser( + fc_symmetry=False, is_nac=False, include_born=False, load_phonopy_yaml=False +): """Return ArgumentParser instance.""" deprecated = fix_deprecated_option_names(sys.argv) import argparse + from phonopy.interface.calculator import ( - add_arguments_of_calculators, calculator_info) + add_arguments_of_calculators, + calculator_info, + ) + try: parser = argparse.ArgumentParser( - description="Phonopy command-line-tool", - allow_abbrev=False) # allow_abbrev requires >= python 3.5 + description="Phonopy command-line-tool", allow_abbrev=False + ) # allow_abbrev requires >= python 3.5 except TypeError: - parser = argparse.ArgumentParser( - description="Phonopy command-line-tool") + parser = argparse.ArgumentParser(description="Phonopy command-line-tool") add_arguments_of_calculators(parser, calculator_info) parser.add_argument( - "--alm", dest="use_alm", action="store_true", default=None, - help="Use ALM for generating force constants") - parser.add_argument( - "--amplitude", dest="displacement_distance", type=float, default=None, - help="Distance of displacements") - parser.add_argument( - "--anime", nargs='+', dest="anime", default=None, - help="Same as ANIME tag") - parser.add_argument( - "--band", nargs='+', dest="band_paths", default=None, - help="Same behavior as BAND tag") - parser.add_argument( - "--band-connection", dest="is_band_connection", action="store_true", + "--alm", + dest="use_alm", + action="store_true", default=None, - help="Treat band crossings") + help="Use ALM for generating force constants", + ) parser.add_argument( - "--band-const-interval", dest="is_band_const_interval", - action="store_true", default=None, - help="Band paths are sampled with similar interval.") + "--amplitude", + dest="displacement_distance", + type=float, + default=None, + help="Distance of displacements", + ) parser.add_argument( - "--band-labels", nargs='+', dest="band_labels", default=None, - help="Show labels at band segments") + "--anime", nargs="+", dest="anime", default=None, help="Same as ANIME tag" + ) parser.add_argument( - "--band-format", dest="band_format", default=None, - help="Band structure output file-format") + "--band", + nargs="+", + dest="band_paths", + default=None, + help="Same behavior as BAND tag", + ) parser.add_argument( - "--band-points", dest="band_points", type=int, default=None, - help=("Number of points calculated on a band segment in " - "the band structure mode")) + "--band-connection", + dest="is_band_connection", + action="store_true", + default=None, + help="Treat band crossings", + ) parser.add_argument( - "--bi", "--band-indices", nargs='+', dest="band_indices", default=None, - help=("Band indices to be included to calcualte thermal " - "properties")) + "--band-const-interval", + dest="is_band_const_interval", + action="store_true", + default=None, + help="Band paths are sampled with similar interval.", + ) + parser.add_argument( + "--band-labels", + nargs="+", + dest="band_labels", + default=None, + help="Show labels at band segments", + ) + parser.add_argument( + "--band-format", + dest="band_format", + default=None, + help="Band structure output file-format", + ) + parser.add_argument( + "--band-points", + dest="band_points", + type=int, + default=None, + help=( + "Number of points calculated on a band segment in " + "the band structure mode" + ), + ) + parser.add_argument( + "--bi", + "--band-indices", + nargs="+", + dest="band_indices", + default=None, + help=("Band indices to be included to calcualte thermal " "properties"), + ) if not load_phonopy_yaml: parser.add_argument( - "-c", "--cell", dest="cell_filename", metavar="FILE", default=None, - help="Read unit cell") + "-c", + "--cell", + dest="cell_filename", + metavar="FILE", + default=None, + help="Read unit cell", + ) if load_phonopy_yaml: parser.add_argument( - "--config", dest="conf_filename", metavar="FILE", default=None, - help="Phonopy configuration file") + "--config", + dest="conf_filename", + metavar="FILE", + default=None, + help="Phonopy configuration file", + ) parser.add_argument( - "--cutoff-freq", "--cutoff-frequency", dest="cutoff_frequency", - type=float, default=None, - help=("Thermal properties are not calculated below this " - "cutoff frequency.")) - parser.add_argument( - "--cutoff-radius", dest="cutoff_radius", type=float, default=None, - help="Out of cutoff radius, force constants are set zero.") - parser.add_argument( - "-d", "--displacement", dest="is_displacement", action="store_true", + "--cutoff-freq", + "--cutoff-frequency", + dest="cutoff_frequency", + type=float, default=None, - help="Create supercells with displacements") + help=("Thermal properties are not calculated below this " "cutoff frequency."), + ) parser.add_argument( - "--dense-svecs", dest="store_dense_svecs", action="store_true", + "--cutoff-radius", + dest="cutoff_radius", + type=float, default=None, - help="Pair shortest vectors in supercell are stored in dense format.") + help="Out of cutoff radius, force constants are set zero.", + ) parser.add_argument( - "--dim", nargs='+', dest="supercell_dimension", default=None, - help="Same behavior as DIM tag") + "-d", + "--displacement", + dest="is_displacement", + action="store_true", + default=None, + help="Create supercells with displacements", + ) parser.add_argument( - "--dm-decimals", dest="dynamical_matrix_decimals", default=None, - type=int, help="Decimals of values of decimals") + "--dense-svecs", + dest="store_dense_svecs", + action="store_true", + default=None, + help="Pair shortest vectors in supercell are stored in dense format.", + ) parser.add_argument( - "--dos", dest="is_dos_mode", action="store_true", default=None, - help="Calculate (P)DOS") + "--dim", + nargs="+", + dest="supercell_dimension", + default=None, + help="Same behavior as DIM tag", + ) parser.add_argument( - "--eigvecs", "--eigenvectors", dest="is_eigenvectors", - action="store_true", default=None, - help="Output eigenvectors") + "--dm-decimals", + dest="dynamical_matrix_decimals", + default=None, + type=int, + help="Decimals of values of decimals", + ) + parser.add_argument( + "--dos", + dest="is_dos_mode", + action="store_true", + default=None, + help="Calculate (P)DOS", + ) + parser.add_argument( + "--eigvecs", + "--eigenvectors", + dest="is_eigenvectors", + action="store_true", + default=None, + help="Output eigenvectors", + ) if load_phonopy_yaml: parser.add_argument( - "--exclude-born", "--exclude-nac-params", - dest="include_nac_params", action="store_false", default=None, - help=("Exclude born effective charge and dielectric tensor in " - "phonopy.yaml")) + "--exclude-born", + "--exclude-nac-params", + dest="include_nac_params", + action="store_false", + default=None, + help=( + "Exclude born effective charge and dielectric tensor in " "phonopy.yaml" + ), + ) parser.add_argument( - "-f", "--force-sets", nargs='+', dest="create_force_sets", + "-f", + "--force-sets", + nargs="+", + dest="create_force_sets", default=None, - help="Create FORCE_SETS") + help="Create FORCE_SETS", + ) parser.add_argument( - "--factor", dest="frequency_conversion_factor", type=float, + "--factor", + dest="frequency_conversion_factor", + type=float, default=None, - help="Frequency unit conversion factor") + help="Frequency unit conversion factor", + ) parser.add_argument( - "--fc", "--force-constants", metavar="FILE", - dest="create_force_constants", default=None, - help=("Create FORCE_CONSTANTS from vaspurn.xml. " - "vasprun.xml has to be passed as argument.")) - parser.add_argument( - "--fc-calc-opt", "--fc-calculator-options", - dest="fc_calculator_options", default=None, - help=("Options for force constants calculator as comma separated " - "string with the style of key = values")) - parser.add_argument( - "--fc-decimals", dest="force_constants_decimals", type=int, + "--fc", + "--force-constants", + metavar="FILE", + dest="create_force_constants", default=None, - help="Decimals of values of force constants") + help=( + "Create FORCE_CONSTANTS from vaspurn.xml. " + "vasprun.xml has to be passed as argument." + ), + ) parser.add_argument( - "--fc-format", dest="fc_format", default=None, - help="Force constants input/output file-format") - parser.add_argument( - "--fc-spg-symmetry", dest="fc_spg_symmetry", action="store_true", + "--fc-calc-opt", + "--fc-calculator-options", + dest="fc_calculator_options", default=None, - help="Enforce space group symmetry to force constants") + help=( + "Options for force constants calculator as comma separated " + "string with the style of key = values" + ), + ) + parser.add_argument( + "--fc-decimals", + dest="force_constants_decimals", + type=int, + default=None, + help="Decimals of values of force constants", + ) + parser.add_argument( + "--fc-format", + dest="fc_format", + default=None, + help="Force constants input/output file-format", + ) + parser.add_argument( + "--fc-spg-symmetry", + dest="fc_spg_symmetry", + action="store_true", + default=None, + help="Enforce space group symmetry to force constants", + ) if not fc_symmetry: parser.add_argument( - "--fc-symmetry", "--sym-fc", - dest="fc_symmetry", action="store_true", - default=None, help="Symmetrize force constants") + "--fc-symmetry", + "--sym-fc", + dest="fc_symmetry", + action="store_true", + default=None, + help="Symmetrize force constants", + ) parser.add_argument( - "--fits-debye-model", dest="fits_debye_model", action="store_true", + "--fits-debye-model", + dest="fits_debye_model", + action="store_true", default=None, - help="Fits total DOS to a Debye model") + help="Fits total DOS to a Debye model", + ) parser.add_argument( - "--freq-scale", dest="frequency_scale_factor", type=float, + "--freq-scale", + dest="frequency_scale_factor", + type=float, default=None, - help=("Squared scale factor multiplied as fc2 * factor^2. Therefore " - "frequency is changed but the contribution from NAC is not " - "changed.")) + help=( + "Squared scale factor multiplied as fc2 * factor^2. Therefore " + "frequency is changed but the contribution from NAC is not " + "changed." + ), + ) parser.add_argument( - "--full-fc", dest="is_full_fc", action="store_true", default=None, - help="Calculate full supercell force constants matrix") - parser.add_argument( - "--fz", "--force-sets-zero", nargs='+', dest="create_force_sets_zero", + "--full-fc", + dest="is_full_fc", + action="store_true", default=None, - help=("Create FORCE_SETS. disp.yaml in the current directory and " - "vapsrun.xml's for VASP or case.scf(m) for Wien2k as arguments " - "are required. The first argument is that of the perfect " - "supercell to subtract residual forces")) + help="Calculate full supercell force constants matrix", + ) parser.add_argument( - "--fmax", dest="fmax", type=float, default=None, - help="Maximum frequency used for DOS or moment calculation") - parser.add_argument( - "--fmin", dest="fmin", type=float, default=None, - help="Minimum frequency used for DOS or moment calculation") - parser.add_argument( - "--fpitch", dest="fpitch", type=float, - help="Frequency pitch used for DOS or moment calculation") - parser.add_argument( - "--gc", "--gamma-center", dest="is_gamma_center", action="store_true", + "--fz", + "--force-sets-zero", + nargs="+", + dest="create_force_sets_zero", default=None, - help="Set mesh as Gamma center") + help=( + "Create FORCE_SETS. disp.yaml in the current directory and " + "vapsrun.xml's for VASP or case.scf(m) for Wien2k as arguments " + "are required. The first argument is that of the perfect " + "supercell to subtract residual forces" + ), + ) parser.add_argument( - "--gv", "--group-velocity", dest="is_group_velocity", - action="store_true", default=None, - help="Calculate group velocities at q-points") - parser.add_argument( - "--gv-delta-q", dest="gv_delta_q", type=float, default=None, - help="Delta-q distance used for group velocity calculation") - parser.add_argument( - "--hdf5", dest="is_hdf5", action="store_true", default=None, - help="Use hdf5 for force constants") - parser.add_argument( - "--hdf5-compression", dest="hdf5_compression", default=None, - help="hdf5 compression filter (default: gzip)") - parser.add_argument( - "--hiphive", dest="use_hiphive", action="store_true", default=None, - help="Use hiPhive for generating force constants") - parser.add_argument( - "--irreps", "--irreps-qpoint", nargs='+', dest="irreps_qpoint", + "--fmax", + dest="fmax", + type=float, default=None, - help="A q-point where characters of irreps are calculated") + help="Maximum frequency used for DOS or moment calculation", + ) parser.add_argument( - "--include-fc", dest="include_fc", action="store_true", default=None, - help="Include force constants in phonopy.yaml") + "--fmin", + dest="fmin", + type=float, + default=None, + help="Minimum frequency used for DOS or moment calculation", + ) parser.add_argument( - "--include-fs", dest="include_fs", action="store_true", default=None, - help="Include force sets in phonopy.yaml") + "--fpitch", + dest="fpitch", + type=float, + help="Frequency pitch used for DOS or moment calculation", + ) + parser.add_argument( + "--gc", + "--gamma-center", + dest="is_gamma_center", + action="store_true", + default=None, + help="Set mesh as Gamma center", + ) + parser.add_argument( + "--gv", + "--group-velocity", + dest="is_group_velocity", + action="store_true", + default=None, + help="Calculate group velocities at q-points", + ) + parser.add_argument( + "--gv-delta-q", + dest="gv_delta_q", + type=float, + default=None, + help="Delta-q distance used for group velocity calculation", + ) + parser.add_argument( + "--hdf5", + dest="is_hdf5", + action="store_true", + default=None, + help="Use hdf5 for force constants", + ) + parser.add_argument( + "--hdf5-compression", + dest="hdf5_compression", + default=None, + help="hdf5 compression filter (default: gzip)", + ) + parser.add_argument( + "--hiphive", + dest="use_hiphive", + action="store_true", + default=None, + help="Use hiPhive for generating force constants", + ) + parser.add_argument( + "--irreps", + "--irreps-qpoint", + nargs="+", + dest="irreps_qpoint", + default=None, + help="A q-point where characters of irreps are calculated", + ) + parser.add_argument( + "--include-fc", + dest="include_fc", + action="store_true", + default=None, + help="Include force constants in phonopy.yaml", + ) + parser.add_argument( + "--include-fs", + dest="include_fs", + action="store_true", + default=None, + help="Include force sets in phonopy.yaml", + ) if not load_phonopy_yaml: parser.add_argument( - "--include-born", "--include-nac-params", - dest="include_nac_params", action="store_true", + "--include-born", + "--include-nac-params", + dest="include_nac_params", + action="store_true", default=None, - help=("Include born effective charge and dielectric tensor in " - "phonopy.yaml")) + help=( + "Include born effective charge and dielectric tensor in " "phonopy.yaml" + ), + ) parser.add_argument( - "--include-disp", dest="include_disp", action="store_true", + "--include-disp", + dest="include_disp", + action="store_true", default=None, - help="Include displacements in phonopy.yaml") + help="Include displacements in phonopy.yaml", + ) parser.add_argument( - "--include-all", dest="include_all", action="store_true", + "--include-all", + dest="include_all", + action="store_true", default=None, - help="Include all output file data in phonopy.yaml") + help="Include all output file data in phonopy.yaml", + ) # parser.add_argument( # "--lapack-solver", dest="lapack_solver", action="store_true", # default=False, @@ -275,215 +462,412 @@ def get_parser(fc_symmetry=False, # "option can be used only when phonopy is compiled " # "specially.")) parser.add_argument( - "--legend", dest="is_legend", action="store_true", default=None, - help="Legend of plots is shown in thermal displacements") - parser.add_argument( - "--legacy-plot", dest="is_legacy_plot", action="store_true", + "--legend", + dest="is_legend", + action="store_true", default=None, - help="Legacy style band structure pl") + help="Legend of plots is shown in thermal displacements", + ) parser.add_argument( - "--lcg", "--little-cogroup", dest="is_little_cogroup", - action="store_true", default=None, - help=("Show irreps of little co-group (or point-group of " - "wave vector q) instead of little group")) + "--legacy-plot", + dest="is_legacy_plot", + action="store_true", + default=None, + help="Legacy style band structure pl", + ) parser.add_argument( - "--loglevel", dest="loglevel", type=int, default=None, - help="Log level") + "--lcg", + "--little-cogroup", + dest="is_little_cogroup", + action="store_true", + default=None, + help=( + "Show irreps of little co-group (or point-group of " + "wave vector q) instead of little group" + ), + ) parser.add_argument( - "--mass", nargs='+', dest="masses", default=None, - help="Same as MASS tag") + "--loglevel", dest="loglevel", type=int, default=None, help="Log level" + ) parser.add_argument( - "--magmom", nargs='+', dest="magmoms", default=None, - help="Same as MAGMOM tag") + "--mass", nargs="+", dest="masses", default=None, help="Same as MASS tag" + ) parser.add_argument( - "--mesh-format", dest="mesh_format", default=None, - help="Mesh output file-format") + "--magmom", nargs="+", dest="magmoms", default=None, help="Same as MAGMOM tag" + ) parser.add_argument( - "--modulation", nargs='+', dest="modulation", default=None, - help="Same as MODULATION tag") + "--mesh-format", + dest="mesh_format", + default=None, + help="Mesh output file-format", + ) parser.add_argument( - "--mp", "--mesh", nargs='+', dest="mesh_numbers", default=None, - help="Same behavior as MP tag") + "--modulation", + nargs="+", + dest="modulation", + default=None, + help="Same as MODULATION tag", + ) parser.add_argument( - "--moment", dest="is_moment", action="store_true", default=None, - help="Calculate moment of phonon states distribution") + "--mp", + "--mesh", + nargs="+", + dest="mesh_numbers", + default=None, + help="Same behavior as MP tag", + ) parser.add_argument( - "--moment-order", dest="moment_order", default=None, - type=int, help="Order of moment of phonon states distribution") + "--moment", + dest="is_moment", + action="store_true", + default=None, + help="Calculate moment of phonon states distribution", + ) + parser.add_argument( + "--moment-order", + dest="moment_order", + default=None, + type=int, + help="Order of moment of phonon states distribution", + ) if not is_nac: parser.add_argument( - "--nac", dest="is_nac", action="store_true", default=None, - help="Non-analytical term correction") + "--nac", + dest="is_nac", + action="store_true", + default=None, + help="Non-analytical term correction", + ) parser.add_argument( - "--nac-method", dest="nac_method", default=None, - help="Non-analytical term correction method: Gonze (default) or Wang") + "--nac-method", + dest="nac_method", + default=None, + help="Non-analytical term correction method: Gonze (default) or Wang", + ) if fc_symmetry: parser.add_argument( - "--no-fc-symmetry", "--no-sym-fc", - dest="fc_symmetry", action="store_false", - default=None, help="Do not symmetrize force constants") + "--no-fc-symmetry", + "--no-sym-fc", + dest="fc_symmetry", + action="store_false", + default=None, + help="Do not symmetrize force constants", + ) parser.add_argument( - "--nodiag", dest="is_nodiag", action="store_true", default=None, - help="Set displacements parallel to axes") + "--nodiag", + dest="is_nodiag", + action="store_true", + default=None, + help="Set displacements parallel to axes", + ) parser.add_argument( - "--nomeshsym", dest="is_nomeshsym", action="store_true", default=None, - help="Symmetry is not imposed for mesh sampling.") + "--nomeshsym", + dest="is_nomeshsym", + action="store_true", + default=None, + help="Symmetry is not imposed for mesh sampling.", + ) if is_nac: parser.add_argument( - "--nonac", dest="is_nac", action="store_false", default=None, - help="Non-analytical term correction") + "--nonac", + dest="is_nac", + action="store_false", + default=None, + help="Non-analytical term correction", + ) parser.add_argument( - "--nosym", dest="is_nosym", action="store_true", default=None, - help="Symmetry is not imposed.") - parser.add_argument( - "--nowritemesh", dest="write_mesh", action="store_false", default=None, - help="Do not write mesh.yaml or mesh.hdf5") - parser.add_argument( - "-p", "--plot", dest="is_graph_plot", action="store_true", + "--nosym", + dest="is_nosym", + action="store_true", default=None, - help="Plot data") + help="Symmetry is not imposed.", + ) parser.add_argument( - "--pa", "--primitive-axis", "--primitive-axes", - nargs='+', dest="primitive_axes", default=None, - help="Same as PRIMITIVE_AXES tag") - parser.add_argument( - "--pd", "--projection-direction", nargs='+', - dest="projection_direction", default=None, - help="Same as PROJECTION_DIRECTION tag") - parser.add_argument( - "--pdos", nargs='+', dest="pdos", default=None, - help="Same as PDOS tag") - parser.add_argument( - "--pm", dest="is_plusminus_displacements", action="store_true", + "--nowritemesh", + dest="write_mesh", + action="store_false", default=None, - help="Set plus minus displacements") + help="Do not write mesh.yaml or mesh.hdf5", + ) parser.add_argument( - "--pr", "--pretend-real", dest="pretend_real", action="store_true", + "-p", + "--plot", + dest="is_graph_plot", + action="store_true", default=None, - help=("Use imaginary frequency as real for thermal property " - "calculation. For a testing purpose only, when a small " - "amount of imaginary branches obtained.")) + help="Plot data", + ) parser.add_argument( - "--pt", "--projected-thermal-property", - dest="is_projected_thermal_properties", action="store_true", + "--pa", + "--primitive-axis", + "--primitive-axes", + nargs="+", + dest="primitive_axes", default=None, - help="Output projected thermal properties") + help="Same as PRIMITIVE_AXES tag", + ) parser.add_argument( - "--qpoints", nargs='+', dest="qpoints", default=None, - help="Calculate at specified q-points") - parser.add_argument( - "--qpoints-format", dest="qpoints_format", default=None, - help="Q-points output file-format") - parser.add_argument( - "--q-direction", nargs='+', dest="nac_q_direction", default=None, - help=("Direction of q-vector perturbation used for NAC at " - "q->0, and group velocity for degenerate phonon " - "mode in q-points mode")) - parser.add_argument( - "-q", "--quiet", dest="quiet", action="store_true", default=None, - help="Print out smallest information") - parser.add_argument( - "--random-seed", dest="random_seed", type=int, default=None, - help="Random seed by a 32 bit unsigned integer") - parser.add_argument( - "--rd", "--random-displacements", dest="random_displacements", - type=int, default=None, - help="Number of supercells with random displacements") - parser.add_argument( - "--readfc", dest="read_force_constants", action="store_true", + "--pd", + "--projection-direction", + nargs="+", + dest="projection_direction", default=None, - help="Read FORCE_CONSTANTS") + help="Same as PROJECTION_DIRECTION tag", + ) parser.add_argument( - "--readfc-format", dest="readfc_format", default=None, - help="Force constants input file-format") + "--pdos", nargs="+", dest="pdos", default=None, help="Same as PDOS tag" + ) parser.add_argument( - "--read-qpoints", dest="read_qpoints", action="store_true", + "--pm", + dest="is_plusminus_displacements", + action="store_true", default=None, - help="Read QPOITNS") + help="Set plus minus displacements", + ) parser.add_argument( - "-s", "--save", dest="is_graph_save", action="store_true", + "--pr", + "--pretend-real", + dest="pretend_real", + action="store_true", default=None, - help="Save plot data in pdf") + help=( + "Use imaginary frequency as real for thermal property " + "calculation. For a testing purpose only, when a small " + "amount of imaginary branches obtained." + ), + ) parser.add_argument( - "--sp", "--save-params", dest="save_params", action="store_true", + "--pt", + "--projected-thermal-property", + dest="is_projected_thermal_properties", + action="store_true", default=None, - help="Save parameters that can run phonopy in phonopy_params.yaml.") + help="Output projected thermal properties", + ) parser.add_argument( - "--show-irreps", dest="show_irreps", action="store_true", + "--qpoints", + nargs="+", + dest="qpoints", default=None, - help="Show IR-Reps along with characters") + help="Calculate at specified q-points", + ) parser.add_argument( - "--sigma", dest="sigma", default=None, - help="Smearing width for DOS") - parser.add_argument( - "--symmetry", dest="is_check_symmetry", action="store_true", + "--qpoints-format", + dest="qpoints_format", default=None, - help="Check crystal symmetry") + help="Q-points output file-format", + ) parser.add_argument( - "-t", "--thermal-property", dest="is_thermal_properties", - action="store_true", default=None, - help="Output thermal properties") - parser.add_argument( - "--td", "--thermal-displacements", dest="is_thermal_displacements", - action="store_true", default=None, - help="Output thermal displacements") - parser.add_argument( - "--tdm", "--thermal-displacement-matrix", - dest="is_thermal_displacement_matrices", action="store_true", + "--q-direction", + nargs="+", + dest="nac_q_direction", default=None, - help="Output thermal displacement matrices") + help=( + "Direction of q-vector perturbation used for NAC at " + "q->0, and group velocity for degenerate phonon " + "mode in q-points mode" + ), + ) parser.add_argument( - "--tdm-cif", "--thermal-displacement-matrix-cif", - metavar='TEMPERATURE', - dest="thermal_displacement_matrices_cif", type=float, + "-q", + "--quiet", + dest="quiet", + action="store_true", default=None, - help="Write cif with aniso_U for which temperature is specified") + help="Print out smallest information", + ) parser.add_argument( - "--temperature", dest="temperature", type=float, default=None, - metavar='TEMPERATURE', help="A temperature point") - parser.add_argument( - "--tmax", dest="tmax", type=float, default=None, - help="Maximum calculated temperature") - parser.add_argument( - "--tmin", dest="tmin", type=float, default=None, - help="Minimum calculated temperature") - parser.add_argument( - "--tolerance", dest="symmetry_tolerance", type=float, default=None, - help="Symmetry tolerance to search") - parser.add_argument( - "--trigonal", dest="is_trigonal_displacements", action="store_true", + "--random-seed", + dest="random_seed", + type=int, default=None, - help="Set displacements of all trigonal axes ") + help="Random seed by a 32 bit unsigned integer", + ) parser.add_argument( - "--tstep", dest="tstep", type=float, default=None, - help="Calculated temperature step") - parser.add_argument( - "-v", "--verbose", dest="verbose", action="store_true", default=None, - help="Detailed information is shown.") - parser.add_argument( - "--wien2k-p1", dest="is_wien2k_p1", action="store_true", default=None, - help="Assume Wien2k structs with displacements are P1") - parser.add_argument( - "--writefc", dest="write_force_constants", action="store_true", + "--rd", + "--random-displacements", + dest="random_displacements", + type=int, default=None, - help="Write FORCE_CONSTANTS") + help="Number of supercells with random displacements", + ) parser.add_argument( - "--writefc-format", dest="writefc_format", default=None, - help="Force constants output file-format") - parser.add_argument( - "--writedm", dest="write_dynamical_matrices", action="store_true", + "--readfc", + dest="read_force_constants", + action="store_true", default=None, - help=("Write dynamical matrices. This has to be used " - "with QPOINTS setting (or --qpoints)")) + help="Read FORCE_CONSTANTS", + ) parser.add_argument( - "--xyz-projection", dest="xyz_projection", action="store_true", + "--readfc-format", + dest="readfc_format", default=None, - help="Project PDOS x, y, z directions in Cartesian coordinates") + help="Force constants input file-format", + ) + parser.add_argument( + "--read-qpoints", + dest="read_qpoints", + action="store_true", + default=None, + help="Read QPOITNS", + ) + parser.add_argument( + "-s", + "--save", + dest="is_graph_save", + action="store_true", + default=None, + help="Save plot data in pdf", + ) + parser.add_argument( + "--sp", + "--save-params", + dest="save_params", + action="store_true", + default=None, + help="Save parameters that can run phonopy in phonopy_params.yaml.", + ) + parser.add_argument( + "--show-irreps", + dest="show_irreps", + action="store_true", + default=None, + help="Show IR-Reps along with characters", + ) + parser.add_argument( + "--sigma", dest="sigma", default=None, help="Smearing width for DOS" + ) + parser.add_argument( + "--symmetry", + dest="is_check_symmetry", + action="store_true", + default=None, + help="Check crystal symmetry", + ) + parser.add_argument( + "-t", + "--thermal-property", + dest="is_thermal_properties", + action="store_true", + default=None, + help="Output thermal properties", + ) + parser.add_argument( + "--td", + "--thermal-displacements", + dest="is_thermal_displacements", + action="store_true", + default=None, + help="Output thermal displacements", + ) + parser.add_argument( + "--tdm", + "--thermal-displacement-matrix", + dest="is_thermal_displacement_matrices", + action="store_true", + default=None, + help="Output thermal displacement matrices", + ) + parser.add_argument( + "--tdm-cif", + "--thermal-displacement-matrix-cif", + metavar="TEMPERATURE", + dest="thermal_displacement_matrices_cif", + type=float, + default=None, + help="Write cif with aniso_U for which temperature is specified", + ) + parser.add_argument( + "--temperature", + dest="temperature", + type=float, + default=None, + metavar="TEMPERATURE", + help="A temperature point", + ) + parser.add_argument( + "--tmax", + dest="tmax", + type=float, + default=None, + help="Maximum calculated temperature", + ) + parser.add_argument( + "--tmin", + dest="tmin", + type=float, + default=None, + help="Minimum calculated temperature", + ) + parser.add_argument( + "--tolerance", + dest="symmetry_tolerance", + type=float, + default=None, + help="Symmetry tolerance to search", + ) + parser.add_argument( + "--trigonal", + dest="is_trigonal_displacements", + action="store_true", + default=None, + help="Set displacements of all trigonal axes ", + ) + parser.add_argument( + "--tstep", + dest="tstep", + type=float, + default=None, + help="Calculated temperature step", + ) + parser.add_argument( + "-v", + "--verbose", + dest="verbose", + action="store_true", + default=None, + help="Detailed information is shown.", + ) + parser.add_argument( + "--wien2k-p1", + dest="is_wien2k_p1", + action="store_true", + default=None, + help="Assume Wien2k structs with displacements are P1", + ) + parser.add_argument( + "--writefc", + dest="write_force_constants", + action="store_true", + default=None, + help="Write FORCE_CONSTANTS", + ) + parser.add_argument( + "--writefc-format", + dest="writefc_format", + default=None, + help="Force constants output file-format", + ) + parser.add_argument( + "--writedm", + dest="write_dynamical_matrices", + action="store_true", + default=None, + help=( + "Write dynamical matrices. This has to be used " + "with QPOINTS setting (or --qpoints)" + ), + ) + parser.add_argument( + "--xyz-projection", + dest="xyz_projection", + action="store_true", + default=None, + help="Project PDOS x, y, z directions in Cartesian coordinates", + ) if load_phonopy_yaml: - parser.add_argument( - "filename", nargs='*', help="phonopy.yaml like file") + parser.add_argument("filename", nargs="*", help="phonopy.yaml like file") else: - parser.add_argument( - "filename", nargs='*', help="Phonopy configure file") + parser.add_argument("filename", nargs="*", help="Phonopy configure file") return parser, deprecated diff --git a/phonopy/cui/phonopy_script.py b/phonopy/cui/phonopy_script.py index 6439063d..8fd6a9e5 100644 --- a/phonopy/cui/phonopy_script.py +++ b/phonopy/cui/phonopy_script.py @@ -33,92 +33,110 @@ # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. -import sys import os +import sys + import numpy as np + from phonopy import Phonopy, __version__ -from phonopy.units import THzToEv -from phonopy.harmonic.force_constants import compact_fc_to_full_fc -from phonopy.structure.cells import print_cell -from phonopy.structure.cells import isclose as cells_isclose -from phonopy.structure.atoms import atom_data, symbol_map -from phonopy.structure.dataset import forces_in_dataset -from phonopy.interface.phonopy_yaml import PhonopyYaml -from phonopy.interface.fc_calculator import fc_calculator_names -from phonopy.interface.calculator import ( - write_supercells_with_displacements, - get_default_physical_units, get_default_displacement_distance) -from phonopy.interface.vasp import create_FORCE_CONSTANTS -from phonopy.phonon.band_structure import ( - get_band_qpoints, get_band_qpoints_by_seekpath) -from phonopy.phonon.dos import get_pdos_indices -from phonopy.file_IO import ( - parse_FORCE_CONSTANTS, parse_FORCE_SETS, - write_FORCE_CONSTANTS, write_force_constants_to_hdf5, - get_born_parameters, parse_QPOINTS, is_file_phonopy_yaml) +from phonopy.cui.collect_cell_info import collect_cell_info from phonopy.cui.create_force_sets import create_FORCE_SETS from phonopy.cui.load_helper import ( - read_force_constants_from_hdf5, get_nac_params, - set_dataset_and_force_constants) -from phonopy.cui.show_symmetry import check_symmetry + get_nac_params, + read_force_constants_from_hdf5, + set_dataset_and_force_constants, +) +from phonopy.cui.phonopy_argparse import get_parser, show_deprecated_option_warnings from phonopy.cui.settings import PhonopyConfParser -from phonopy.cui.collect_cell_info import collect_cell_info -from phonopy.cui.phonopy_argparse import ( - get_parser, show_deprecated_option_warnings) +from phonopy.cui.show_symmetry import check_symmetry +from phonopy.file_IO import ( + get_born_parameters, + is_file_phonopy_yaml, + parse_FORCE_CONSTANTS, + parse_FORCE_SETS, + parse_QPOINTS, + write_FORCE_CONSTANTS, + write_force_constants_to_hdf5, +) +from phonopy.harmonic.force_constants import compact_fc_to_full_fc +from phonopy.interface.calculator import ( + get_default_displacement_distance, + get_default_physical_units, + write_supercells_with_displacements, +) +from phonopy.interface.fc_calculator import fc_calculator_names +from phonopy.interface.phonopy_yaml import PhonopyYaml +from phonopy.interface.vasp import create_FORCE_CONSTANTS +from phonopy.phonon.band_structure import get_band_qpoints, get_band_qpoints_by_seekpath +from phonopy.phonon.dos import get_pdos_indices +from phonopy.structure.atoms import atom_data, symbol_map +from phonopy.structure.cells import isclose as cells_isclose +from phonopy.structure.cells import print_cell +from phonopy.structure.dataset import forces_in_dataset +from phonopy.units import THzToEv # AA is created at http://www.network-science.de/ascii/. def print_phonopy(): """Show phonopy logo.""" - print(r""" _ + print( + r""" _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | - |_| |_| |___/""") + |_| |_| |___/""" + ) def print_version(version, package_name="phonopy"): """Show phonopy version number.""" try: - version_text = ('%s' % version).rjust(44) + version_text = ("%s" % version).rjust(44) import pkg_resources + dist = pkg_resources.get_distribution(package_name) if dist.has_version(): - ver = dist.version.split('.') + ver = dist.version.split(".") if len(ver) > 3: rev = ver[3] - version_text = ('%s-r%s' % (version, rev)).rjust(44) + version_text = ("%s-r%s" % (version, rev)).rjust(44) except ImportError: pass except Exception as err: - if (err.__module__ == 'pkg_resources' and - err.__class__.__name__ == 'DistributionNotFound'): # noqa E129 + if ( + err.__module__ == "pkg_resources" + and err.__class__.__name__ == "DistributionNotFound" + ): # noqa E129 pass else: raise finally: print(version_text) - print('') + print("") def print_end(): """Show end banner.""" - print(r""" _ + print( + r""" _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| -""") +""" + ) def print_error(): """Show error banner.""" - print(r""" ___ _ __ _ __ ___ _ __ + print( + r""" ___ _ __ _ __ ___ _ __ / _ \ '__| '__/ _ \| '__| | __/ | | | | (_) | | \___|_| |_| \___/|_| -""") +""" + ) def print_attention(attention_text): @@ -126,12 +144,12 @@ def print_attention(attention_text): print("*" * 67) print(attention_text) print("*" * 67) - print('') + print("") def print_error_message(message): """Show error message.""" - print('') + print("") print(message) @@ -143,7 +161,7 @@ def file_exists(filename, log_level, is_any=False): if is_any: return False else: - error_text = "\"%s\" was not found." % filename + error_text = '"%s" was not found.' % filename print_error_message(error_text) if log_level > 0: print_error() @@ -161,11 +179,10 @@ def files_exist(filename_list, log_level, is_any=False): return filenames else: if len(filenames) == 2: - all_filenames = "\"%s\" or \"%s\"" % tuple(filenames) + all_filenames = '"%s" or "%s"' % tuple(filenames) else: - all_filenames = ", ".join(["\"%s\"" % - fn for fn in filename_list[:-1]]) - all_filenames += " or \"%s\"" % filename_list[-1] + all_filenames = ", ".join(['"%s"' % fn for fn in filename_list[:-1]]) + all_filenames += ' or "%s"' % filename_list[-1] error_text = "Any of %s was not found." % all_filenames print_error_message(error_text) if log_level > 0: @@ -173,49 +190,48 @@ def files_exist(filename_list, log_level, is_any=False): sys.exit(1) -def finalize_phonopy(log_level, - settings, - confs, - phonon, - filename="phonopy.yaml"): +def finalize_phonopy(log_level, settings, confs, phonon, filename="phonopy.yaml"): """Finalize phonopy.""" units = get_default_physical_units(phonon.calculator) if settings.save_params: - exists_fc_only = (not forces_in_dataset(phonon.dataset) and - phonon.force_constants is not None) + exists_fc_only = ( + not forces_in_dataset(phonon.dataset) and phonon.force_constants is not None + ) yaml_settings = { - 'displacements': not exists_fc_only, - 'force_sets': not exists_fc_only, - 'force_constants': exists_fc_only, - 'born_effective_charge': True, - 'dielectric_constant': True + "displacements": not exists_fc_only, + "force_sets": not exists_fc_only, + "force_constants": exists_fc_only, + "born_effective_charge": True, + "dielectric_constant": True, } _filename = "phonopy_params.yaml" else: yaml_settings = { - 'force_sets': settings.include_force_sets, - 'force_constants': settings.include_force_constants, - 'born_effective_charge': settings.include_nac_params, - 'dielectric_constant': settings.include_nac_params, - 'displacements': settings.include_displacements + "force_sets": settings.include_force_sets, + "force_constants": settings.include_force_constants, + "born_effective_charge": settings.include_nac_params, + "dielectric_constant": settings.include_nac_params, + "displacements": settings.include_displacements, } _filename = filename - phpy_yaml = PhonopyYaml(configuration=confs, - physical_units=units, - settings=yaml_settings) + phpy_yaml = PhonopyYaml( + configuration=confs, physical_units=units, settings=yaml_settings + ) phpy_yaml.set_phonon_info(phonon) - with open(_filename, 'w') as w: + with open(_filename, "w") as w: w.write(str(phpy_yaml)) if log_level > 0: print("") if settings.save_params: - print("Summary of calculation and parameters were written " - "in \"%s\"." % _filename) + print( + "Summary of calculation and parameters were written " + 'in "%s".' % _filename + ) else: - print("Summary of calculation was written in \"%s\"." % _filename) + print('Summary of calculation was written in "%s".' % _filename) print_end() sys.exit(0) @@ -227,8 +243,8 @@ def print_cells(phonon, unitcell_filename): primitive = phonon.get_primitive() p2p_map = primitive.get_primitive_to_primitive_map() mapping = np.array( - [p2p_map[x] for x in primitive.get_supercell_to_primitive_map()], - dtype='intc') + [p2p_map[x] for x in primitive.get_supercell_to_primitive_map()], dtype="intc" + ) s_indep_atoms = phonon.get_symmetry().get_independent_atoms() p_indep_atoms = mapping[s_indep_atoms] u2s_map = supercell.get_unitcell_to_supercell_map() @@ -243,11 +259,9 @@ def print_cells(phonon, unitcell_filename): print("-" * 76) -def print_settings(settings, - phonon, - is_primitive_axes_auto, - unitcell_filename, - load_phonopy_yaml): +def print_settings( + settings, phonon, is_primitive_axes_auto, unitcell_filename, load_phonopy_yaml +): """Show setting info.""" primitive_matrix = phonon.primitive_matrix supercell_matrix = phonon.supercell_matrix @@ -255,46 +269,50 @@ def print_settings(settings, run_mode = settings.run_mode if interface_mode: print("Calculator interface: %s" % interface_mode) - if (settings.cell_filename is not None and - settings.cell_filename != unitcell_filename): # noqa E129 - print("\"%s\" was not able to be used." - % settings.cell_filename) - print("Crystal structure was read from \"%s\"." % unitcell_filename) + if ( + settings.cell_filename is not None + and settings.cell_filename != unitcell_filename + ): # noqa E129 + print('"%s" was not able to be used.' % settings.cell_filename) + print('Crystal structure was read from "%s".' % unitcell_filename) physical_units = get_default_physical_units(interface_mode) - print("Unit of length: %s" % physical_units['length_unit']) + print("Unit of length: %s" % physical_units["length_unit"]) if is_band_auto(settings) and not is_primitive_axes_auto: - print("Automatic band structure mode forced automatic choice " - "of primitive axes.") - if run_mode == 'band': + print( + "Automatic band structure mode forced automatic choice " + "of primitive axes." + ) + if run_mode == "band": if is_band_auto(settings): print("Band structure mode (Auto)") else: print("Band structure mode") - if run_mode == 'mesh': + if run_mode == "mesh": print("Mesh sampling mode") - if run_mode == 'band_mesh': + if run_mode == "band_mesh": print("Band structure and mesh sampling mode") - if run_mode == 'anime': + if run_mode == "anime": print("Animation mode") - if run_mode == 'modulation': + if run_mode == "modulation": print("Modulation mode") - if run_mode == 'irreps': + if run_mode == "irreps": print("Ir-representation mode") - if run_mode == 'qpoints': + if run_mode == "qpoints": if settings.write_dynamical_matrices: print("QPOINTS mode (dynamical matrices written out)") else: print("QPOINTS mode") - if ((run_mode == 'band' or run_mode == 'mesh' or run_mode == 'qpoints') and - settings.is_group_velocity): # noqa 129 + if ( + run_mode == "band" or run_mode == "mesh" or run_mode == "qpoints" + ) and settings.is_group_velocity: # noqa 129 gv_delta_q = settings.group_velocity_delta_q if gv_delta_q is not None: print(" With group velocity calculation (dq=%3.1e)" % gv_delta_q) else: - print('') + print("") if settings.create_displacements: print("Displacements creation mode") - if not settings.is_plusminus_displacement == 'auto': + if not settings.is_plusminus_displacement == "auto": if settings.is_plusminus_displacement: print(" Plus Minus displacement: full plus minus directions") else: @@ -302,8 +320,10 @@ def print_settings(settings, if not settings.is_diagonal_displacement: print(" Diagonal displacement: off") if settings.random_displacements: - print(" Number of supercells with random displacements: %d" - % settings.random_displacements) + print( + " Number of supercells with random displacements: %d" + % settings.random_displacements + ) if settings.random_seed is not None: print(" Random seed: %d" % settings.random_seed) @@ -327,9 +347,8 @@ def print_settings(settings, if settings.lapack_solver: print(" Use Lapack solver via Lapacke: on") if settings.symmetry_tolerance is not None: - print(" Symmetry tolerance: %5.2e" - % settings.symmetry_tolerance) - if run_mode == 'mesh' or run_mode == 'band_mesh': + print(" Symmetry tolerance: %5.2e" % settings.symmetry_tolerance) + if run_mode == "mesh" or run_mode == "band_mesh": mesh = settings.mesh_numbers if isinstance(mesh, float): print(" Length for sampling mesh: %.1f" % mesh) @@ -340,26 +359,27 @@ def print_settings(settings, if cutoff_freq is None: pass else: - print(" - Phonon frequencies > %5.3f are used to calculate " - "thermal properties." % cutoff_freq) - elif (settings.is_thermal_displacements or - settings.is_thermal_displacement_matrices): + print( + " - Phonon frequencies > %5.3f are used to calculate " + "thermal properties." % cutoff_freq + ) + elif ( + settings.is_thermal_displacements + or settings.is_thermal_displacement_matrices + ): fmin = settings.min_frequency fmax = settings.max_frequency text = None if (fmin is not None) and (fmax is not None): - text = " - Phonon frequency from %5.3f to %5.3f" % (fmin, - fmax) + text = " - Phonon frequency from %5.3f to %5.3f" % (fmin, fmax) text += " are used to calculate\n" text += " thermal displacements." elif (fmin is None) and (fmax is not None): text = "Phonon frequency < %5.3f" % fmax - text = (" - %s are used to calculate thermal displacements." % - text) + text = " - %s are used to calculate thermal displacements." % text elif (fmin is not None) and (fmax is None): text = "Phonon frequency > %5.3f" % fmin - text = (" - %s are used to calculate thermal displacements." % - text) + text = " - %s are used to calculate thermal displacements." % text if text: print(text) if (np.diag(np.diag(supercell_matrix)) - supercell_matrix).any(): @@ -378,11 +398,9 @@ def print_settings(settings, print(" %s" % v) -def write_displacements_files_then_exit(phonon, - settings, - confs, - optional_structure_info, - log_level): +def write_displacements_files_then_exit( + phonon, settings, confs, optional_structure_info, log_level +): """Write supercells with displacements and displacement dataset. Note @@ -392,23 +410,21 @@ def write_displacements_files_then_exit(phonon, """ cells_with_disps = phonon.supercells_with_displacements - additional_info = {'supercell_matrix': phonon.supercell_matrix} - write_supercells_with_displacements(phonon.calculator, - phonon.supercell, - cells_with_disps, - optional_structure_info, - additional_info=additional_info) + additional_info = {"supercell_matrix": phonon.supercell_matrix} + write_supercells_with_displacements( + phonon.calculator, + phonon.supercell, + cells_with_disps, + optional_structure_info, + additional_info=additional_info, + ) if log_level > 0: - print("\"phonopy_disp.yaml\" and supercells have been created.") + print('"phonopy_disp.yaml" and supercells have been created.') settings.set_include_displacements(True) - finalize_phonopy(log_level, - settings, - confs, - phonon, - filename="phonopy_disp.yaml") + finalize_phonopy(log_level, settings, confs, phonon, filename="phonopy_disp.yaml") def create_FORCE_SETS_from_settings(settings, symprec, log_level): @@ -424,22 +440,25 @@ def create_FORCE_SETS_from_settings(settings, symprec, log_level): sys.exit(0) disp_filenames = files_exist( - ['phonopy_disp.yaml', 'disp.yaml'], log_level, is_any=True) + ["phonopy_disp.yaml", "disp.yaml"], log_level, is_any=True + ) interface_mode = settings.calculator - if disp_filenames[0] == 'phonopy_disp.yaml': + if disp_filenames[0] == "phonopy_disp.yaml": try: phpy_yaml = PhonopyYaml() - phpy_yaml.read('phonopy_disp.yaml') + phpy_yaml.read("phonopy_disp.yaml") if phpy_yaml.calculator is not None: interface_mode = phpy_yaml.calculator # overwrite - disp_filename = 'phonopy_disp.yaml' + disp_filename = "phonopy_disp.yaml" except KeyError: - file_exists('disp.yaml', log_level) + file_exists("disp.yaml", log_level) if log_level > 0: - print("\"phonopy_disp.yaml\" was found but wasn't used " - "because of the old-style format.") - disp_filename = 'disp.yaml' + print( + '"phonopy_disp.yaml" was found but wasn\'t used ' + "because of the old-style format." + ) + disp_filename = "disp.yaml" else: disp_filename = disp_filenames[0] @@ -451,23 +470,20 @@ def create_FORCE_SETS_from_settings(settings, symprec, log_level): symmetry_tolerance=symprec, force_sets_zero_mode=force_sets_zero_mode, disp_filename=disp_filename, - log_level=log_level) + log_level=log_level, + ) -def produce_force_constants(phonon, - settings, - phpy_yaml, - unitcell_filename, - log_level): +def produce_force_constants(phonon, settings, phpy_yaml, unitcell_filename, log_level): """Run force constants calculation.""" num_satom = len(phonon.supercell) p2s_map = phonon.primitive.p2s_map is_full_fc = settings.fc_spg_symmetry or settings.is_full_fc if settings.read_force_constants: - if settings.is_hdf5 or settings.readfc_format == 'hdf5': + if settings.is_hdf5 or settings.readfc_format == "hdf5": try: - import h5py + import h5py # noqa F401 except ImportError: print_error_message("You need to install python-h5py.") if log_level: @@ -478,27 +494,30 @@ def produce_force_constants(phonon, fc = read_force_constants_from_hdf5( filename="force_constants.hdf5", p2s_map=p2s_map, - calculator=phonon.calculator) + calculator=phonon.calculator, + ) fc_filename = "force_constants.hdf5" else: file_exists("FORCE_CONSTANTS", log_level) - fc = parse_FORCE_CONSTANTS(filename="FORCE_CONSTANTS", - p2s_map=p2s_map) + fc = parse_FORCE_CONSTANTS(filename="FORCE_CONSTANTS", p2s_map=p2s_map) fc_filename = "FORCE_CONSTANTS" if log_level: - print("Force constants are read from \"%s\"." % fc_filename) + print('Force constants are read from "%s".' % fc_filename) if fc.shape[1] != num_satom: - error_text = ("Number of atoms in supercell is not consistent " - "with the matrix shape of\nforce constants read " - "from ") - if settings.is_hdf5 or settings.readfc_format == 'hdf5': + error_text = ( + "Number of atoms in supercell is not consistent " + "with the matrix shape of\nforce constants read " + "from " + ) + if settings.is_hdf5 or settings.readfc_format == "hdf5": error_text += "force_constants.hdf5.\n" else: error_text += "FORCE_CONSTANTS.\n" - error_text += ("Please carefully check DIM, FORCE_CONSTANTS, " - "and %s.") % unitcell_filename + error_text += ( + "Please carefully check DIM, FORCE_CONSTANTS, " "and %s." + ) % unitcell_filename print_error_message(error_text) if log_level: print_error() @@ -510,11 +529,15 @@ def produce_force_constants(phonon, phonon.force_constants = fc else: + def read_force_sets_from_phonopy_yaml(phpy_yaml): - if (phpy_yaml.dataset is not None and - ('forces' in phpy_yaml.dataset or - ('first_atoms' in phpy_yaml.dataset and - 'forces' in phpy_yaml.dataset['first_atoms'][0]))): + if phpy_yaml.dataset is not None and ( + "forces" in phpy_yaml.dataset + or ( + "first_atoms" in phpy_yaml.dataset + and "forces" in phpy_yaml.dataset["first_atoms"][0] + ) + ): return phpy_yaml.dataset else: return None @@ -525,70 +548,67 @@ def produce_force_constants(phonon, force_sets = read_force_sets_from_phonopy_yaml(phpy_yaml) if log_level: if force_sets is None: - print("Force sets were not found in \"%s\"." - % unitcell_filename) + print('Force sets were not found in "%s".' % unitcell_filename) else: - print("Forces and displacements were read from \"%s\"." - % unitcell_filename) + print( + 'Forces and displacements were read from "%s".' + % unitcell_filename + ) if force_sets is None: file_exists("FORCE_SETS", log_level) force_sets = parse_FORCE_SETS(natom=num_satom) if log_level: - print("Forces and displacements were read from \"%s\"." - % "FORCE_SETS") + print('Forces and displacements were read from "%s".' % "FORCE_SETS") - if (log_level and - force_sets is not None and - 'displacements' in force_sets): - print("%d snapshots were found." - % len(force_sets['displacements'])) + if log_level and force_sets is not None and "displacements" in force_sets: + print("%d snapshots were found." % len(force_sets["displacements"])) - if 'natom' in force_sets: - natom = force_sets['natom'] + if "natom" in force_sets: + natom = force_sets["natom"] else: - natom = force_sets['forces'].shape[1] + natom = force_sets["forces"].shape[1] if natom != num_satom: error_text = "Number of atoms in supercell is not consistent with " error_text += "the data in FORCE_SETS.\n" - error_text += ("Please carefully check DIM, FORCE_SETS," - " and %s") % unitcell_filename + error_text += ( + "Please carefully check DIM, FORCE_SETS," " and %s" + ) % unitcell_filename print_error_message(error_text) if log_level: print_error() sys.exit(1) - (fc_calculator, - fc_calculator_options) = get_fc_calculator_params(settings) + (fc_calculator, fc_calculator_options) = get_fc_calculator_params(settings) phonon.dataset = force_sets if log_level: if fc_calculator is not None: - print("Force constants calculation by %s starts." - % fc_calculator_names[fc_calculator]) + print( + "Force constants calculation by %s starts." + % fc_calculator_names[fc_calculator] + ) else: print("Computing force constants...") if is_full_fc: # Need to calculate full force constant tensors phonon.produce_force_constants( - fc_calculator=fc_calculator, - fc_calculator_options=fc_calculator_options) + fc_calculator=fc_calculator, fc_calculator_options=fc_calculator_options + ) else: # Only force constants between atoms in primitive cell and # supercell phonon.produce_force_constants( calculate_full_force_constants=False, fc_calculator=fc_calculator, - fc_calculator_options=fc_calculator_options) + fc_calculator_options=fc_calculator_options, + ) -def store_force_constants(phonon, - settings, - phpy_yaml, - unitcell_filename, - load_phonopy_yaml, - log_level): +def store_force_constants( + phonon, settings, phpy_yaml, unitcell_filename, load_phonopy_yaml, log_level +): """Calculate or read force constants.""" physical_units = get_default_physical_units(phonon.calculator) p2s_map = phonon.primitive.p2s_map @@ -597,15 +617,16 @@ def store_force_constants(phonon, is_full_fc = settings.fc_spg_symmetry or settings.is_full_fc if phpy_yaml.force_constants is not None: if log_level: - print("Force constants were read from \"%s\"." - % unitcell_filename) + print('Force constants were read from "%s".' % unitcell_filename) fc = phpy_yaml.force_constants if fc.shape[1] != len(phonon.supercell): - error_text = ("Number of atoms in supercell is not consistent " - "with the matrix shape of\nforce constants read " - "from %s." % unitcell_filename) + error_text = ( + "Number of atoms in supercell is not consistent " + "with the matrix shape of\nforce constants read " + "from %s." % unitcell_filename + ) print_error_message(error_text) if log_level: print_error() @@ -619,7 +640,7 @@ def store_force_constants(phonon, if forces_in_dataset(phpy_yaml.dataset): if log_level: - text = "Force sets were read from \"%s\"" % unitcell_filename + text = 'Force sets were read from "%s"' % unitcell_filename if phpy_yaml.force_constants is not None: text += " but not to be used." else: @@ -627,8 +648,7 @@ def store_force_constants(phonon, print(text) if phpy_yaml.force_constants is None: - (fc_calculator, - fc_calculator_options) = get_fc_calculator_params(settings) + (fc_calculator, fc_calculator_options) = get_fc_calculator_params(settings) try: set_dataset_and_force_constants( phonon, @@ -639,18 +659,17 @@ def store_force_constants(phonon, produce_fc=True, symmetrize_fc=False, is_compact_fc=(not is_full_fc), - log_level=log_level) + log_level=log_level, + ) except RuntimeError as e: print_error_message(str(e)) if log_level: print_error() sys.exit(1) else: - produce_force_constants(phonon, - settings, - phpy_yaml, - unitcell_filename, - log_level) + produce_force_constants( + phonon, settings, phpy_yaml, unitcell_filename, log_level + ) # Impose cutoff radius on force constants cutoff_radius = settings.cutoff_radius @@ -664,11 +683,14 @@ def store_force_constants(phonon, print("This may take some time...") phonon.symmetrize_force_constants_by_space_group() if not load_phonopy_yaml: - write_FORCE_CONSTANTS(phonon.get_force_constants(), - filename='FORCE_CONSTANTS_SPG') + write_FORCE_CONSTANTS( + phonon.get_force_constants(), filename="FORCE_CONSTANTS_SPG" + ) if log_level: - print("Symmetrized force constants are written into " - "\"FORCE_CONSTANTS_SPG\".") + print( + "Symmetrized force constants are written into " + '"FORCE_CONSTANTS_SPG".' + ) # Imporse translational invariance and index permulation symmetry to # force constants @@ -677,75 +699,80 @@ def store_force_constants(phonon, # Write FORCE_CONSTANTS if settings.write_force_constants: - if settings.is_hdf5 or settings.writefc_format == 'hdf5': - fc_unit = physical_units['force_constants_unit'] + if settings.is_hdf5 or settings.writefc_format == "hdf5": + fc_unit = physical_units["force_constants_unit"] write_force_constants_to_hdf5( phonon.get_force_constants(), p2s_map=p2s_map, physical_unit=fc_unit, - compression=settings.hdf5_compression) + compression=settings.hdf5_compression, + ) if log_level: - print("Force constants are written into " - "\"force_constants.hdf5\".") + print("Force constants are written into " '"force_constants.hdf5".') else: fc = phonon.force_constants write_FORCE_CONSTANTS(fc, p2s_map=p2s_map) if log_level: - print("Force constants are written into \"FORCE_CONSTANTS\".") - print(" Array shape of force constants is %s." - % str(fc.shape)) + print('Force constants are written into "FORCE_CONSTANTS".') + print(" Array shape of force constants is %s." % str(fc.shape)) if fc.shape[0] != fc.shape[1]: - print(" Use --full-fc option for full array of force " - "constants.") + print( + " Use --full-fc option for full array of force " "constants." + ) if log_level: print("") -def store_nac_params(phonon, - settings, - phpy_yaml, - unitcell_filename, - log_level, - nac_factor=None, - load_phonopy_yaml=False): +def store_nac_params( + phonon, + settings, + phpy_yaml, + unitcell_filename, + log_level, + nac_factor=None, + load_phonopy_yaml=False, +): """Calculate or read NAC params.""" if nac_factor is None: physical_units = get_default_physical_units(phonon.calculator) - _nac_factor = physical_units['nac_factor'] + _nac_factor = physical_units["nac_factor"] else: _nac_factor = nac_factor if settings.is_nac: + def read_BORN(phonon): with open("BORN") as f: return get_born_parameters( - f, phonon.primitive, phonon.primitive_symmetry) + f, phonon.primitive, phonon.primitive_symmetry + ) nac_params = None if load_phonopy_yaml: - nac_params = get_nac_params(primitive=phonon.primitive, - nac_params=phpy_yaml.nac_params, - log_level=log_level) + nac_params = get_nac_params( + primitive=phonon.primitive, + nac_params=phpy_yaml.nac_params, + log_level=log_level, + ) if phpy_yaml.nac_params is not None and log_level: - print("NAC parameters were read from \"%s\"." - % unitcell_filename) + print('NAC parameters were read from "%s".' % unitcell_filename) else: if phpy_yaml: nac_params = phpy_yaml.nac_params if log_level: if nac_params is None: - print("NAC parameters were not found in \"%s\"." - % unitcell_filename) + print( + 'NAC parameters were not found in "%s".' % unitcell_filename + ) else: - print("NAC parameters were read from \"%s\"." - % unitcell_filename) + print('NAC parameters were read from "%s".' % unitcell_filename) if nac_params is None and file_exists("BORN", log_level): nac_params = read_BORN(phonon) if nac_params is not None and log_level: - print("NAC parameters were read from \"%s\"." % "BORN") + print('NAC parameters were read from "%s".' % "BORN") if not nac_params: error_text = "BORN file could not be read correctly." @@ -755,10 +782,10 @@ def store_nac_params(phonon, sys.exit(1) if nac_params is not None: - if nac_params['factor'] is None: - nac_params['factor'] = _nac_factor + if nac_params["factor"] is None: + nac_params["factor"] = _nac_factor if settings.nac_method is not None: - nac_params['method'] = settings.nac_method + nac_params["method"] = settings.nac_method phonon.nac_params = nac_params if log_level: dm = phonon.dynamical_matrix @@ -769,11 +796,11 @@ def store_nac_params(phonon, if log_level > 1: print("-" * 27 + " Dielectric constant " + "-" * 28) - for v in nac_params['dielectric']: + for v in nac_params["dielectric"]: print(" %12.7f %12.7f %12.7f" % tuple(v)) print("-" * 26 + " Born effective charges " + "-" * 26) symbols = phonon.primitive.symbols - for i, (z, s) in enumerate(zip(nac_params['born'], symbols)): + for i, (z, s) in enumerate(zip(nac_params["born"], symbols)): for j, v in enumerate(z): if j == 0: text = "%5d %-2s" % (i + 1, s) @@ -783,7 +810,7 @@ def store_nac_params(phonon, print("-" * 76) -def run(phonon, settings, plot_conf, log_level): +def run(phonon: Phonopy, settings, plot_conf, log_level): """Run phonon calculations.""" interface_mode = phonon.calculator physical_units = get_default_physical_units(interface_mode) @@ -792,7 +819,7 @@ def run(phonon, settings, plot_conf, log_level): # # QPOINTS mode # - if run_mode == 'qpoints': + if run_mode == "qpoints": if settings.read_qpoints: q_points = parse_QPOINTS() if log_level: @@ -813,7 +840,8 @@ def run(phonon, settings, plot_conf, log_level): with_eigenvectors=settings.is_eigenvectors, with_group_velocities=settings.is_group_velocity, with_dynamical_matrices=settings.write_dynamical_matrices, - nac_q_direction=settings.nac_q_direction) + nac_q_direction=settings.nac_q_direction, + ) if settings.is_hdf5 or settings.qpoints_format == "hdf5": phonon.write_hdf5_qpoints_phonon() @@ -823,7 +851,7 @@ def run(phonon, settings, plot_conf, log_level): # # Band structure # - if run_mode == 'band' or run_mode == 'band_mesh': + if run_mode == "band" or run_mode == "band_mesh": if settings.band_points is None: npoints = 51 else: @@ -832,31 +860,40 @@ def run(phonon, settings, plot_conf, log_level): if is_band_auto(settings): print("SeeK-path is used to generate band paths.") - print(" About SeeK-path https://seekpath.readthedocs.io/ " - "(citation there-in)") + print( + " About SeeK-path https://seekpath.readthedocs.io/ " + "(citation there-in)" + ) is_legacy_plot = False bands, labels, path_connections = get_band_qpoints_by_seekpath( - phonon.primitive, npoints, - is_const_interval=settings.is_band_const_interval) + phonon.primitive, + npoints, + is_const_interval=settings.is_band_const_interval, + ) else: is_legacy_plot = settings.is_legacy_plot if settings.is_band_const_interval: reclat = np.linalg.inv(phonon.primitive.cell) - bands = get_band_qpoints(band_paths, npoints=npoints, - rec_lattice=reclat) + bands = get_band_qpoints( + band_paths, npoints=npoints, rec_lattice=reclat + ) else: bands = get_band_qpoints(band_paths, npoints=npoints) path_connections = [] for paths in band_paths: - path_connections += [True, ] * (len(paths) - 2) + path_connections += [ + True, + ] * (len(paths) - 2) path_connections.append(False) labels = settings.band_labels if log_level: print("Reciprocal space paths in reduced coordinates:") for band in bands: - print("[%6.3f %6.3f %6.3f] --> [%6.3f %6.3f %6.3f]" % - (tuple(band[0]) + tuple(band[-1]))) + print( + "[%6.3f %6.3f %6.3f] --> [%6.3f %6.3f %6.3f]" + % (tuple(band[0]) + tuple(band[-1])) + ) phonon.run_band_structure( bands, @@ -865,29 +902,32 @@ def run(phonon, settings, plot_conf, log_level): is_band_connection=settings.is_band_connection, path_connections=path_connections, labels=labels, - is_legacy_plot=is_legacy_plot) + is_legacy_plot=is_legacy_plot, + ) if interface_mode is None: comment = None else: - comment = {'calculator': interface_mode, - 'length_unit': physical_units['length_unit']} + comment = { + "calculator": interface_mode, + "length_unit": physical_units["length_unit"], + } - if settings.is_hdf5 or settings.band_format == 'hdf5': + if settings.is_hdf5 or settings.band_format == "hdf5": phonon.write_hdf5_band_structure(comment=comment) else: phonon.write_yaml_band_structure(comment=comment) - if plot_conf['plot_graph'] and run_mode != 'band_mesh': + if plot_conf["plot_graph"] and run_mode != "band_mesh": plot = phonon.plot_band_structure() - if plot_conf['save_graph']: - plot.savefig('band.pdf') + if plot_conf["save_graph"]: + plot.savefig("band.pdf") else: plot.show() # # mesh sampling # - if run_mode == 'mesh' or run_mode == 'band_mesh': + if run_mode == "mesh" or run_mode == "band_mesh": mesh_numbers = settings.mesh_numbers if mesh_numbers is None: mesh_numbers = 50.0 @@ -896,23 +936,28 @@ def run(phonon, settings, plot_conf, log_level): q_symmetry = settings.is_mesh_symmetry is_gamma_center = settings.is_gamma_center - if (settings.is_thermal_displacements or - settings.is_thermal_displacement_matrices): # noqa E129 + if ( + settings.is_thermal_displacements + or settings.is_thermal_displacement_matrices + ): # noqa E129 if settings.cutoff_frequency is not None: if log_level: print_error_message( "Use FMIN (--fmin) instead of CUTOFF_FREQUENCY " - "(--cutoff-freq).") + "(--cutoff-freq)." + ) print_error() sys.exit(1) - phonon.init_mesh(mesh=mesh_numbers, - shift=mesh_shift, - is_time_reversal=t_symmetry, - is_mesh_symmetry=q_symmetry, - with_eigenvectors=settings.is_eigenvectors, - is_gamma_center=is_gamma_center, - use_iter_mesh=True) + phonon.init_mesh( + mesh=mesh_numbers, + shift=mesh_shift, + is_time_reversal=t_symmetry, + is_mesh_symmetry=q_symmetry, + with_eigenvectors=settings.is_eigenvectors, + is_gamma_center=is_gamma_center, + use_iter_mesh=True, + ) if log_level: print("Mesh numbers: %s" % phonon.mesh_numbers) else: @@ -923,24 +968,24 @@ def run(phonon, settings, plot_conf, log_level): is_mesh_symmetry=q_symmetry, with_eigenvectors=settings.is_eigenvectors, with_group_velocities=settings.is_group_velocity, - is_gamma_center=is_gamma_center) + is_gamma_center=is_gamma_center, + ) if log_level: print("Mesh numbers: %s" % phonon.mesh_numbers) weights = phonon.mesh.weights if q_symmetry: print( "Number of irreducible q-points on sampling mesh: " - "%d/%d" % (weights.shape[0], - np.prod(phonon.mesh_numbers))) + "%d/%d" % (weights.shape[0], np.prod(phonon.mesh_numbers)) + ) else: - print("Number of q-points on sampling mesh: %d" % - weights.shape[0]) + print("Number of q-points on sampling mesh: %d" % weights.shape[0]) print("Calculating phonons on sampling mesh...") phonon.mesh.run() if settings.write_mesh: - if settings.is_hdf5 or settings.mesh_format == 'hdf5': + if settings.is_hdf5 or settings.mesh_format == "hdf5": phonon.write_hdf5_mesh() else: phonon.write_yaml_mesh() @@ -965,7 +1010,8 @@ def run(phonon, settings, plot_conf, log_level): cutoff_frequency=settings.cutoff_frequency, pretend_real=settings.pretend_real, band_indices=settings.band_indices, - is_projection=settings.is_projected_thermal_properties) + is_projection=settings.is_projected_thermal_properties, + ) phonon.write_yaml_thermal_properties() if log_level: @@ -974,45 +1020,54 @@ def run(phonon, settings, plot_conf, log_level): print("Cutoff frequency: %.5f" % cutoff_freq) num_ignored_modes = ( phonon.thermal_properties.number_of_modes - - phonon.thermal_properties.number_of_integrated_modes) - print("Number of phonon frequencies less than cutoff " - "frequency: %d/%d" - % (num_ignored_modes, - phonon.thermal_properties.number_of_modes)) - print("#%11s %15s%15s%15s%15s" % ('T [K]', - 'F [kJ/mol]', - 'S [J/K/mol]', - 'C_v [J/K/mol]', - 'E [kJ/mol]')) + - phonon.thermal_properties.number_of_integrated_modes + ) + print( + "Number of phonon frequencies less than cutoff " + "frequency: %d/%d" + % (num_ignored_modes, phonon.thermal_properties.number_of_modes) + ) + print( + "#%11s %15s%15s%15s%15s" + % ( + "T [K]", + "F [kJ/mol]", + "S [J/K/mol]", + "C_v [J/K/mol]", + "E [kJ/mol]", + ) + ) tp = phonon.get_thermal_properties_dict() - temps = tp['temperatures'] - fe = tp['free_energy'] - entropy = tp['entropy'] - heat_capacity = tp['heat_capacity'] + temps = tp["temperatures"] + fe = tp["free_energy"] + entropy = tp["entropy"] + heat_capacity = tp["heat_capacity"] for T, F, S, CV in zip(temps, fe, entropy, heat_capacity): - print(("%12.3f " + "%15.7f" * 4) % - (T, F, S, CV, F + T * S / 1000)) + print(("%12.3f " + "%15.7f" * 4) % (T, F, S, CV, F + T * S / 1000)) - if plot_conf['plot_graph']: + if plot_conf["plot_graph"]: plot = phonon.plot_thermal_properties() - if plot_conf['save_graph']: - plot.savefig('thermal_properties.pdf') + if plot_conf["save_graph"]: + plot.savefig("thermal_properties.pdf") else: plot.show() # # Thermal displacements # - elif (settings.is_thermal_displacements and - run_mode in ('mesh', 'band_mesh')): + elif settings.is_thermal_displacements and run_mode in ("mesh", "band_mesh"): p_direction = settings.projection_direction if log_level and p_direction is not None: c_direction = np.dot(p_direction, phonon.primitive.cell) c_direction /= np.linalg.norm(c_direction) - print("Projection direction: [%6.3f %6.3f %6.3f] " - "(fractional)" % tuple(p_direction)) - print(" [%6.3f %6.3f %6.3f] " - "(Cartesian)" % tuple(c_direction)) + print( + "Projection direction: [%6.3f %6.3f %6.3f] " + "(fractional)" % tuple(p_direction) + ) + print( + " [%6.3f %6.3f %6.3f] " + "(Cartesian)" % tuple(c_direction) + ) if log_level: print("Calculating thermal displacements...") t_step = settings.temperature_step @@ -1024,22 +1079,24 @@ def run(phonon, settings, plot_conf, log_level): t_step=t_step, direction=p_direction, freq_min=settings.min_frequency, - freq_max=settings.max_frequency) + freq_max=settings.max_frequency, + ) phonon.write_yaml_thermal_displacements() - if plot_conf['plot_graph']: - plot = phonon.plot_thermal_displacements( - plot_conf['with_legend']) - if plot_conf['save_graph']: - plot.savefig('thermal_displacement.pdf') + if plot_conf["plot_graph"]: + plot = phonon.plot_thermal_displacements(plot_conf["with_legend"]) + if plot_conf["save_graph"]: + plot.savefig("thermal_displacement.pdf") else: plot.show() # # Thermal displacement matrices # - elif (settings.is_thermal_displacement_matrices and - run_mode in ('mesh', 'band_mesh')): + elif settings.is_thermal_displacement_matrices and run_mode in ( + "mesh", + "band_mesh", + ): if log_level: print("Calculating thermal displacement matrices...") t_step = settings.temperature_step @@ -1049,14 +1106,17 @@ def run(phonon, settings, plot_conf, log_level): if t_cif is None: temperatures = None else: - temperatures = [t_cif, ] + temperatures = [ + t_cif, + ] phonon.run_thermal_displacement_matrices( t_step=t_step, t_max=t_max, t_min=t_min, temperatures=temperatures, freq_min=settings.min_frequency, - freq_max=settings.max_frequency) + freq_max=settings.max_frequency, + ) phonon.write_yaml_thermal_displacement_matrices() if t_cif is not None: phonon.write_thermal_displacement_matrix_to_cif(0) @@ -1064,18 +1124,21 @@ def run(phonon, settings, plot_conf, log_level): # # Projected DOS # - elif (settings.pdos_indices is not None and - run_mode in ('mesh', 'band_mesh')): + elif settings.pdos_indices is not None and run_mode in ("mesh", "band_mesh"): p_direction = settings.projection_direction - if (log_level and - p_direction is not None and - not settings.xyz_projection): # noqa E129 + if ( + log_level and p_direction is not None and not settings.xyz_projection + ): # noqa E129 c_direction = np.dot(p_direction, phonon.primitive.cell) c_direction /= np.linalg.norm(c_direction) - print("Projection direction: [%6.3f %6.3f %6.3f] " - "(fractional)" % tuple(p_direction)) - print(" [%6.3f %6.3f %6.3f] " - "(Cartesian)" % tuple(c_direction)) + print( + "Projection direction: [%6.3f %6.3f %6.3f] " + "(fractional)" % tuple(p_direction) + ) + print( + " [%6.3f %6.3f %6.3f] " + "(Cartesian)" % tuple(c_direction) + ) if log_level: print("Calculating projected DOS...") @@ -1086,39 +1149,41 @@ def run(phonon, settings, plot_conf, log_level): freq_pitch=settings.frequency_pitch, use_tetrahedron_method=settings.is_tetrahedron_method, direction=p_direction, - xyz_projection=settings.xyz_projection) + xyz_projection=settings.xyz_projection, + ) phonon.write_projected_dos() - if plot_conf['plot_graph']: + if plot_conf["plot_graph"]: pdos_indices = settings.pdos_indices if is_pdos_auto(settings): - pdos_indices = get_pdos_indices( - phonon.primitive_symmetry) - legend = [phonon.primitive.symbols[x[0]] - for x in pdos_indices] + pdos_indices = get_pdos_indices(phonon.primitive_symmetry) + legend = [phonon.primitive.symbols[x[0]] for x in pdos_indices] else: legend = [np.array(x) + 1 for x in pdos_indices] - if run_mode != 'band_mesh': + if run_mode != "band_mesh": plot = phonon.plot_projected_dos( - pdos_indices=pdos_indices, - legend=legend) - if plot_conf['save_graph']: - plot.savefig('partial_dos.pdf') + pdos_indices=pdos_indices, legend=legend + ) + if plot_conf["save_graph"]: + plot.savefig("partial_dos.pdf") else: plot.show() # # Total DOS # - elif ((plot_conf['plot_graph'] or settings.is_dos_mode) and - not is_pdos_auto(settings) and - run_mode in ('mesh', 'band_mesh')): + elif ( + (plot_conf["plot_graph"] or settings.is_dos_mode) + and not is_pdos_auto(settings) + and run_mode in ("mesh", "band_mesh") + ): phonon.run_total_dos( sigma=settings.sigma, freq_min=settings.min_frequency, freq_max=settings.max_frequency, freq_pitch=settings.frequency_pitch, - use_tetrahedron_method=settings.is_tetrahedron_method) + use_tetrahedron_method=settings.is_tetrahedron_method, + ) if log_level: print("Calculating DOS...") @@ -1130,17 +1195,17 @@ def run(phonon, settings, plot_conf, log_level): print("Debye frequency: %10.5f" % debye_freq) phonon.write_total_dos() - if plot_conf['plot_graph'] and run_mode != 'band_mesh': + if plot_conf["plot_graph"] and run_mode != "band_mesh": plot = phonon.plot_total_dos() - if plot_conf['save_graph']: - plot.savefig('total_dos.pdf') + if plot_conf["save_graph"]: + plot.savefig("total_dos.pdf") else: plot.show() # # Momemt # - elif (settings.is_moment and run_mode in ('mesh', 'band_mesh')): + elif settings.is_moment and run_mode in ("mesh", "band_mesh"): freq_min = settings.min_frequency freq_max = settings.max_frequency if log_level: @@ -1152,37 +1217,46 @@ def run(phonon, settings, plot_conf, log_level): elif freq_min is not None and freq_max is None: text += "\nabove frequency %.3f..." % freq_min elif freq_min is not None and freq_max is not None: - text += ("\nbetween frequencies %.3f and %.3f..." % - (freq_min, freq_max)) + text += "\nbetween frequencies %.3f and %.3f..." % ( + freq_min, + freq_max, + ) print(text) - print('') + print("") print("Order| Total | Projected to atoms") if settings.moment_order is not None: - phonon.run_moment(order=settings.moment_order, - freq_min=freq_min, - freq_max=freq_max, - is_projection=False) + phonon.run_moment( + order=settings.moment_order, + freq_min=freq_min, + freq_max=freq_max, + is_projection=False, + ) total_moment = phonon.get_moment() - phonon.run_moment(order=settings.moment_order, - freq_min=freq_min, - freq_max=freq_max, - is_projection=True) - text = " %3d |%10.5f | " % (settings.moment_order, - total_moment) + phonon.run_moment( + order=settings.moment_order, + freq_min=freq_min, + freq_max=freq_max, + is_projection=True, + ) + text = " %3d |%10.5f | " % (settings.moment_order, total_moment) for m in phonon.get_moment(): text += "%10.5f " % m print(text) else: for i in range(3): - phonon.run_moment(order=i, - freq_min=freq_min, - freq_max=freq_max, - is_projection=False) + phonon.run_moment( + order=i, + freq_min=freq_min, + freq_max=freq_max, + is_projection=False, + ) total_moment = phonon.get_moment() - phonon.run_moment(order=i, - freq_min=freq_min, - freq_max=freq_max, - is_projection=True) + phonon.run_moment( + order=i, + freq_min=freq_min, + freq_max=freq_max, + is_projection=True, + ) text = " %3d |%10.5f | " % (i, total_moment) for m in phonon.get_moment(): text += "%10.5f " % m @@ -1191,33 +1265,34 @@ def run(phonon, settings, plot_conf, log_level): # # Band structure and DOS are plotted simultaneously. # - if (run_mode == 'band_mesh' and - plot_conf['plot_graph'] and - not settings.is_thermal_properties and - not settings.is_thermal_displacements and - not settings.is_thermal_displacement_matrices and - not settings.is_thermal_distances): # noqa E129 + if ( + run_mode == "band_mesh" + and plot_conf["plot_graph"] + and not settings.is_thermal_properties + and not settings.is_thermal_displacements + and not settings.is_thermal_displacement_matrices + and not settings.is_thermal_distances + ): # noqa E129 if settings.pdos_indices is not None: - plot = phonon.plot_band_structure_and_dos( - pdos_indices=pdos_indices) + plot = phonon.plot_band_structure_and_dos(pdos_indices=pdos_indices) else: plot = phonon.plot_band_structure_and_dos() - if plot_conf['save_graph']: - plot.savefig('band_dos.pdf') + if plot_conf["save_graph"]: + plot.savefig("band_dos.pdf") else: plot.show() # # Animation # - elif run_mode == 'anime': + elif run_mode == "anime": anime_type = settings.anime_type if anime_type == "v_sim": q_point = settings.anime_qpoint amplitude = settings.anime_amplitude - fname_out = phonon.write_animation(q_point=q_point, - anime_type='v_sim', - amplitude=amplitude) + fname_out = phonon.write_animation( + q_point=q_point, anime_type="v_sim", amplitude=amplitude + ) if log_level: print("Animation type: v_sim") print("q-point: [%6.3f %6.3f %6.3f]" % tuple(q_point)) @@ -1226,11 +1301,13 @@ def run(phonon, settings, plot_conf, log_level): band_index = settings.anime_band_index division = settings.anime_division shift = settings.anime_shift - fname_out = phonon.write_animation(anime_type=anime_type, - band_index=band_index, - amplitude=amplitude, - num_div=division, - shift=shift) + fname_out = phonon.write_animation( + anime_type=anime_type, + band_index=band_index, + amplitude=amplitude, + num_div=division, + shift=shift, + ) if log_level: print("Animation type: %s" % anime_type) print("amplitude: %f" % amplitude) @@ -1238,66 +1315,78 @@ def run(phonon, settings, plot_conf, log_level): print("band index: %d" % band_index) print("Number of images: %d" % division) if log_level: - print("Animation was written in \"%s\". " % fname_out) + print('Animation was written in "%s". ' % fname_out) # # Modulation # - elif run_mode == 'modulation': + elif run_mode == "modulation": mod_setting = settings.modulation - phonon_modes = mod_setting['modulations'] - dimension = mod_setting['dimension'] - if 'delta_q' in mod_setting: - delta_q = mod_setting['delta_q'] + phonon_modes = mod_setting["modulations"] + dimension = mod_setting["dimension"] + if "delta_q" in mod_setting: + delta_q = mod_setting["delta_q"] else: delta_q = None - derivative_order = mod_setting['order'] + derivative_order = mod_setting["order"] num_band = len(phonon.primitive) * 3 if log_level: if len(phonon_modes) == 1: - print("Modulated structure with %s multiplicity was created." - % dimension) + print( + "Modulated structure with %s multiplicity was created." % dimension + ) else: - print("Modulated structures with %s multiplicity were created." - % dimension) + print( + "Modulated structures with %s multiplicity were created." + % dimension + ) error_indices = [] for i, ph_mode in enumerate(phonon_modes): if ph_mode[1] < 0 or ph_mode[1] >= num_band: error_indices.append(i) if log_level: - text = ("%d: q%s, band index=%d, amplitude=%f" - % (i + 1, ph_mode[0], ph_mode[1] + 1, ph_mode[2])) + text = "%d: q=%s, band index=%d, amplitude=%f" % ( + i + 1, + ph_mode[0], + ph_mode[1] + 1, + ph_mode[2], + ) if len(ph_mode) > 3: text += ", phase=%f" % ph_mode[3] print(text) if error_indices: if log_level: - lines = ["Band index of modulation %d is out of range." - % (i + 1) for i in error_indices] - print_error_message('\n'.join(lines)) + lines = [ + "Band index of modulation %d is out of range." % (i + 1) + for i in error_indices + ] + print_error_message("\n".join(lines)) print_error() sys.exit(1) - phonon.set_modulations(dimension, - phonon_modes, - delta_q=delta_q, - derivative_order=derivative_order, - nac_q_direction=settings.nac_q_direction) + phonon.set_modulations( + dimension, + phonon_modes, + delta_q=delta_q, + derivative_order=derivative_order, + nac_q_direction=settings.nac_q_direction, + ) phonon.write_modulations() phonon.write_yaml_modulations() # # Ir-representation # - elif run_mode == 'irreps': + elif run_mode == "irreps": if phonon.set_irreps( - settings.irreps_q_point, - is_little_cogroup=settings.is_little_cogroup, - nac_q_direction=settings.nac_q_direction, - degeneracy_tolerance=settings.irreps_tolerance): + settings.irreps_q_point, + is_little_cogroup=settings.is_little_cogroup, + nac_q_direction=settings.nac_q_direction, + degeneracy_tolerance=settings.irreps_tolerance, + ): phonon.show_irreps(settings.show_irreps) phonon.write_yaml_irreps(settings.show_irreps) @@ -1318,42 +1407,52 @@ def start_phonopy(**argparse_control): if args.is_graph_save: import matplotlib - matplotlib.use('Agg') + + matplotlib.use("Agg") # Show phonopy logo if log_level: print_phonopy() print_version(__version__) - if argparse_control.get('load_phonopy_yaml', False): + if argparse_control.get("load_phonopy_yaml", False): print("Running in phonopy.load mode.") print("Python version %d.%d.%d" % sys.version_info[:3]) import spglib + print("Spglib version %d.%d.%d" % spglib.get_version()) print("") if deprecated: show_deprecated_option_warnings(deprecated) - return (args, log_level, - {'plot_graph': args.is_graph_plot, - 'save_graph': args.is_graph_save, - 'with_legend': args.is_legend}) + return ( + args, + log_level, + { + "plot_graph": args.is_graph_plot, + "save_graph": args.is_graph_save, + "with_legend": args.is_legend, + }, + ) def read_phonopy_settings(args, argparse_control, log_level): """Read phonopy settings.""" - load_phonopy_yaml = argparse_control.get('load_phonopy_yaml', False) + load_phonopy_yaml = argparse_control.get("load_phonopy_yaml", False) conf_filename = None if load_phonopy_yaml: if args.conf_filename: conf_filename = args.conf_filename phonopy_conf_parser = PhonopyConfParser( - filename=args.conf_filename, args=args, - default_settings=argparse_control) + filename=args.conf_filename, + args=args, + default_settings=argparse_control, + ) else: phonopy_conf_parser = PhonopyConfParser( - args=args, default_settings=argparse_control) + args=args, default_settings=argparse_control + ) if len(args.filename) > 0: file_exists(args.filename[0], log_level) cell_filename = args.filename[0] @@ -1367,7 +1466,8 @@ def read_phonopy_settings(args, argparse_control, log_level): else: conf_filename = args.filename[0] phonopy_conf_parser = PhonopyConfParser( - filename=args.filename[0], args=args) + filename=args.filename[0], args=args + ) cell_filename = phonopy_conf_parser.settings.cell_filename else: phonopy_conf_parser = PhonopyConfParser(args=args) @@ -1377,25 +1477,24 @@ def read_phonopy_settings(args, argparse_control, log_level): settings = phonopy_conf_parser.settings if log_level > 0 and conf_filename is not None: - print("Phonopy configuration was read from \"%s\"." % - conf_filename) + print('Phonopy configuration was read from "%s".' % conf_filename) return settings, confs, cell_filename def is_band_auto(settings): """Check whether automatic band paths setting or not.""" - return (type(settings.band_paths) is str and settings.band_paths == 'auto') + return type(settings.band_paths) is str and settings.band_paths == "auto" def is_pdos_auto(settings): """Check whether automatic PDOS setting or not.""" - return (settings.pdos_indices == 'auto') + return settings.pdos_indices == "auto" def auto_primitive_axes(primitive_matrix): """Check whether automatic primitive matrix setting or not.""" - return (type(primitive_matrix) is str and primitive_matrix == 'auto') + return type(primitive_matrix) is str and primitive_matrix == "auto" def get_fc_calculator_params(settings): @@ -1422,7 +1521,8 @@ def get_cell_info(settings, cell_filename, symprec, log_level): chemical_symbols=settings.chemical_symbols, enforce_primitive_matrix_auto=is_band_auto(settings), symprec=symprec, - return_dict=True) + return_dict=True, + ) if type(cell_info) is str: print_error_message(cell_info) if log_level: @@ -1437,7 +1537,7 @@ def get_cell_info(settings, cell_filename, symprec, log_level): # Set magnetic moments magmoms = settings.magnetic_moments if magmoms is not None: - unitcell = cell_info['unitcell'] + unitcell = cell_info["unitcell"] if len(magmoms) == len(unitcell): unitcell.magnetic_moments = magmoms else: @@ -1447,41 +1547,47 @@ def get_cell_info(settings, cell_filename, symprec, log_level): print_error() sys.exit(1) - if auto_primitive_axes(cell_info['primitive_matrix']): - error_text = ("'PRIMITIVE_AXES = auto', 'BAND = auto', or no DIM " - "setting is not allowed with MAGMOM.") + if auto_primitive_axes(cell_info["primitive_matrix"]): + error_text = ( + "'PRIMITIVE_AXES = auto', 'BAND = auto', or no DIM " + "setting is not allowed with MAGMOM." + ) print_error_message(error_text) if log_level: print_error() sys.exit(1) - cell_info['magmoms'] = magmoms + cell_info["magmoms"] = magmoms return cell_info def show_symmetry_info_then_exit(cell_info, symprec): """Show crystal structure information in yaml style.""" - phonon = Phonopy(cell_info['unitcell'], - np.eye(3, dtype=int), - primitive_matrix=cell_info['primitive_matrix'], - symprec=symprec, - calculator=cell_info['interface_mode'], - log_level=0) - check_symmetry(phonon, cell_info['optional_structure_info']) + phonon = Phonopy( + cell_info["unitcell"], + np.eye(3, dtype=int), + primitive_matrix=cell_info["primitive_matrix"], + symprec=symprec, + calculator=cell_info["interface_mode"], + log_level=0, + ) + check_symmetry(phonon, cell_info["optional_structure_info"]) sys.exit(0) def check_supercell_in_yaml(cell_info, ph, log_level): """Check supercell size consistency.""" - if (cell_info['phonopy_yaml'] is not None and - cell_info['phonopy_yaml'].supercell is not None): - if not cells_isclose(cell_info['phonopy_yaml'].supercell, - ph.supercell): + if ( + cell_info["phonopy_yaml"] is not None + and cell_info["phonopy_yaml"].supercell is not None + ): + if not cells_isclose(cell_info["phonopy_yaml"].supercell, ph.supercell): if log_level: - print("Generated Supercell is inconsistent with that " - "in \"%s\"." % - cell_info['optional_structure_info'][0]) + print( + "Generated Supercell is inconsistent with that " + 'in "%s".' % cell_info["optional_structure_info"][0] + ) print_error() sys.exit(1) @@ -1489,27 +1595,28 @@ def check_supercell_in_yaml(cell_info, ph, log_level): def init_phonopy(settings, cell_info, symprec, log_level): """Prepare phonopy object.""" if settings.create_displacements and settings.temperatures is None: - phonon = Phonopy(cell_info['unitcell'], - cell_info['supercell_matrix'], - primitive_matrix=cell_info['primitive_matrix'], - symprec=symprec, - is_symmetry=settings.is_symmetry, - store_dense_svecs=settings.store_dense_svecs, - calculator=cell_info['interface_mode'], - log_level=log_level) + phonon = Phonopy( + cell_info["unitcell"], + cell_info["supercell_matrix"], + primitive_matrix=cell_info["primitive_matrix"], + symprec=symprec, + is_symmetry=settings.is_symmetry, + store_dense_svecs=settings.store_dense_svecs, + calculator=cell_info["interface_mode"], + log_level=log_level, + ) else: # Read FORCE_SETS, FORCE_CONSTANTS, or force_constants.hdf5 # Overwrite frequency unit conversion factor if settings.frequency_conversion_factor is not None: freq_factor = settings.frequency_conversion_factor else: - physical_units = get_default_physical_units( - cell_info['interface_mode']) - freq_factor = physical_units['factor'] + physical_units = get_default_physical_units(cell_info["interface_mode"]) + freq_factor = physical_units["factor"] phonon = Phonopy( - cell_info['unitcell'], - cell_info['supercell_matrix'], - primitive_matrix=cell_info['primitive_matrix'], + cell_info["unitcell"], + cell_info["supercell_matrix"], + primitive_matrix=cell_info["primitive_matrix"], factor=freq_factor, frequency_scale_factor=settings.frequency_scale_factor, dynamical_matrix_decimals=settings.dm_decimals, @@ -1518,9 +1625,10 @@ def init_phonopy(settings, cell_info, symprec, log_level): symprec=symprec, is_symmetry=settings.is_symmetry, store_dense_svecs=settings.store_dense_svecs, - calculator=cell_info['interface_mode'], + calculator=cell_info["interface_mode"], use_lapack_solver=settings.lapack_solver, - log_level=log_level) + log_level=log_level, + ) check_supercell_in_yaml(cell_info, phonon, log_level) @@ -1532,13 +1640,12 @@ def init_phonopy(settings, cell_info, symprec, log_level): symbols_with_no_mass = [] if phonon.primitive.masses is None: for s in phonon.primitive.symbols: - if (atom_data[symbol_map[s]][3] is None and - s not in symbols_with_no_mass): + if atom_data[symbol_map[s]][3] is None and s not in symbols_with_no_mass: symbols_with_no_mass.append(s) print_error_message( - "Atomic mass of \'%s\' is not implemented in phonopy." % s) - print_error_message( - "MASS tag can be used to set atomic masses.") + "Atomic mass of '%s' is not implemented in phonopy." % s + ) + print_error_message("MASS tag can be used to set atomic masses.") if len(symbols_with_no_mass) > 0: if log_level: @@ -1553,12 +1660,13 @@ def main(**argparse_control): ############################################ # Parse phonopy conf and crystal structure # ############################################ - load_phonopy_yaml = argparse_control.get('load_phonopy_yaml', False) + load_phonopy_yaml = argparse_control.get("load_phonopy_yaml", False) args, log_level, plot_conf = start_phonopy(**argparse_control) settings, confs, cell_filename = read_phonopy_settings( - args, argparse_control, log_level) + args, argparse_control, log_level + ) # phonopy --symmetry run_symmetry_info = args.is_check_symmetry @@ -1590,7 +1698,7 @@ def main(**argparse_control): if settings.create_force_constants: filename = settings.create_force_constants file_exists(filename, log_level) - write_hdf5 = (settings.is_hdf5 or settings.writefc_format == 'hdf5') + write_hdf5 = settings.is_hdf5 or settings.writefc_format == "hdf5" is_error = create_FORCE_CONSTANTS(filename, write_hdf5, log_level) if log_level: print_end() @@ -1600,7 +1708,7 @@ def main(**argparse_control): # Parse crystal structure and optionally phonopy.yaml-like file # ################################################################# cell_info = get_cell_info(settings, cell_filename, symprec, log_level) - unitcell_filename = cell_info['optional_structure_info'][0] + unitcell_filename = cell_info["optional_structure_info"][0] ########################################################### # Show crystal symmetry information and exit (--symmetry) # @@ -1617,30 +1725,33 @@ def main(**argparse_control): # Show phonopy settings and crystal structures # ################################################ if log_level: - print_settings(settings, - phonon, - auto_primitive_axes(cell_info['primitive_matrix']), - unitcell_filename, - load_phonopy_yaml) - if cell_info['magmoms'] is None: - print("Spacegroup: %s" % - phonon.symmetry.get_international_table()) + print_settings( + settings, + phonon, + auto_primitive_axes(cell_info["primitive_matrix"]), + unitcell_filename, + load_phonopy_yaml, + ) + if cell_info["magmoms"] is None: + print("Spacegroup: %s" % phonon.symmetry.get_international_table()) if log_level > 1: print_cells(phonon, unitcell_filename) else: - print("Use -v option to watch primitive cell, unit cell, " - "and supercell structures.") + print( + "Use -v option to watch primitive cell, unit cell, " + "and supercell structures." + ) if log_level == 1: print("") ######################################################### # Create constant amplitude displacements and then exit # ######################################################### - if ((settings.create_displacements or settings.random_displacements) and - settings.temperatures is None): + if ( + settings.create_displacements or settings.random_displacements + ) and settings.temperatures is None: if settings.displacement_distance is None: - displacement_distance = get_default_displacement_distance( - phonon.calculator) + displacement_distance = get_default_displacement_distance(phonon.calculator) else: displacement_distance = settings.displacement_distance @@ -1650,33 +1761,35 @@ def main(**argparse_control): is_diagonal=settings.is_diagonal_displacement, is_trigonal=settings.is_trigonal_displacement, number_of_snapshots=settings.random_displacements, - random_seed=settings.random_seed) + random_seed=settings.random_seed, + ) write_displacements_files_then_exit( - phonon, - settings, - confs, - cell_info['optional_structure_info'], - log_level) + phonon, settings, confs, cell_info["optional_structure_info"], log_level + ) ################### # Force constants # ################### - store_force_constants(phonon, - settings, - cell_info['phonopy_yaml'], - unitcell_filename, - load_phonopy_yaml, - log_level) + store_force_constants( + phonon, + settings, + cell_info["phonopy_yaml"], + unitcell_filename, + load_phonopy_yaml, + log_level, + ) ################################## # Non-analytical term correction # ################################## - store_nac_params(phonon, - settings, - cell_info['phonopy_yaml'], - unitcell_filename, - log_level, - load_phonopy_yaml=load_phonopy_yaml) + store_nac_params( + phonon, + settings, + cell_info["phonopy_yaml"], + unitcell_filename, + log_level, + load_phonopy_yaml=load_phonopy_yaml, + ) ################################################################### # Create random displacements at finite temperature and then exit # @@ -1685,29 +1798,38 @@ def main(**argparse_control): phonon.generate_displacements( number_of_snapshots=settings.random_displacements, random_seed=settings.random_seed, - temperature=settings.temperatures[0]) + temperature=settings.temperatures[0], + ) write_displacements_files_then_exit( - phonon, - settings, - confs, - cell_info['optional_structure_info'], - log_level) + phonon, settings, confs, cell_info["optional_structure_info"], log_level + ) ####################### # Phonon calculations # ####################### - if settings.run_mode not in ('band', 'mesh', 'band_mesh', 'anime', - 'modulation', 'irreps', 'qpoints'): + if settings.run_mode not in ( + "band", + "mesh", + "band_mesh", + "anime", + "modulation", + "irreps", + "qpoints", + ): print("-" * 76) - print(" One of the following run modes may be specified for phonon " - "calculations.") - for mode in ['Mesh sampling (MESH, --mesh)', - 'Q-points (QPOINTS, --qpoints)', - 'Band structure (BAND, --band)', - 'Animation (ANIME, --anime)', - 'Modulation (MODULATION, --modulation)', - 'Characters of Irreps (IRREPS, --irreps)', - 'Create displacements (CREATE_DISPLACEMENTS, -d)']: + print( + " One of the following run modes may be specified for phonon " + "calculations." + ) + for mode in [ + "Mesh sampling (MESH, --mesh)", + "Q-points (QPOINTS, --qpoints)", + "Band structure (BAND, --band)", + "Animation (ANIME, --anime)", + "Modulation (MODULATION, --modulation)", + "Characters of Irreps (IRREPS, --irreps)", + "Create displacements (CREATE_DISPLACEMENTS, -d)", + ]: print(" - %s" % mode) print("-" * 76) diff --git a/phonopy/cui/settings.py b/phonopy/cui/settings.py index b64cba5f..413f6871 100644 --- a/phonopy/cui/settings.py +++ b/phonopy/cui/settings.py @@ -34,19 +34,21 @@ # POSSIBILITY OF SUCH DAMAGE. import sys +import warnings + import numpy as np def fracval(frac): """Return floating point value from rational.""" - if frac.find('/') == -1: + if frac.find("/") == -1: return float(frac) else: - x = frac.split('/') + x = frac.split("/") return float(x[0]) / float(x[1]) -class Settings(object): +class Settings: """Phonopy settings container. This works almost like a dictionary. @@ -55,51 +57,51 @@ class Settings(object): """ _default = { - 'band_indices': None, - 'band_paths': None, - 'band_points': None, - 'cell_filename': None, - 'chemical_symbols': None, - 'cutoff_frequency': None, - 'displacement_distance': None, - 'dm_decimals': None, - 'calculator': None, - 'create_displacements': False, - 'fc_calculator': None, - 'fc_calculator_options': None, - 'fc_decimals': None, - 'fc_symmetry': False, - 'frequency_pitch': None, - 'frequency_conversion_factor': None, - 'frequency_scale_factor': None, - 'group_velocity_delta_q': None, - 'hdf5_compression': 'gzip', - 'is_band_const_interval': False, - 'is_diagonal_displacement': True, - 'is_eigenvectors': False, - 'is_mesh_symmetry': True, - 'is_nac': False, - 'is_plusminus_displacement': 'auto', - 'is_symmetry': True, - 'is_tetrahedron_method': True, - 'is_time_reversal_symmetry': True, - 'is_trigonal_displacement': False, - 'magnetic_moments': None, - 'masses': None, - 'mesh_numbers': None, - 'nac_method': None, - 'nac_q_direction': None, - 'num_frequency_points': None, - 'primitive_matrix': None, - 'qpoints': None, - 'read_qpoints': False, - 'sigma': None, - 'supercell_matrix': None, - 'symmetry_tolerance': None, - 'temperatures': None, - 'max_temperature': 1000, - 'min_temperature': 0, - 'temperature_step': 10 + "band_indices": None, + "band_paths": None, + "band_points": None, + "cell_filename": None, + "chemical_symbols": None, + "cutoff_frequency": None, + "displacement_distance": None, + "dm_decimals": None, + "calculator": None, + "create_displacements": False, + "fc_calculator": None, + "fc_calculator_options": None, + "fc_decimals": None, + "fc_symmetry": False, + "frequency_pitch": None, + "frequency_conversion_factor": None, + "frequency_scale_factor": None, + "group_velocity_delta_q": None, + "hdf5_compression": "gzip", + "is_band_const_interval": False, + "is_diagonal_displacement": True, + "is_eigenvectors": False, + "is_mesh_symmetry": True, + "is_nac": False, + "is_plusminus_displacement": "auto", + "is_symmetry": True, + "is_tetrahedron_method": True, + "is_time_reversal_symmetry": True, + "is_trigonal_displacement": False, + "magnetic_moments": None, + "masses": None, + "mesh_numbers": None, + "nac_method": None, + "nac_q_direction": None, + "num_frequency_points": None, + "primitive_matrix": None, + "qpoints": None, + "read_qpoints": False, + "sigma": None, + "supercell_matrix": None, + "symmetry_tolerance": None, + "temperatures": None, + "max_temperature": 1000, + "min_temperature": 0, + "temperature_step": 10, } def __init__(self, default=None): @@ -120,144 +122,200 @@ class Settings(object): return self._v[attr] def set_band_paths(self, val): - self._v['band_paths'] = val + """Set band_paths.""" + self._v["band_paths"] = val def set_band_points(self, val): - self._v['band_points'] = val + """Set band_points.""" + self._v["band_points"] = val def set_band_indices(self, val): - self._v['band_indices'] = val + """Set band_indices.""" + self._v["band_indices"] = val def set_cell_filename(self, val): - self._v['cell_filename'] = val + """Set cell_filename.""" + self._v["cell_filename"] = val def set_chemical_symbols(self, val): - self._v['chemical_symbols'] = val + """Set chemical_symbols.""" + self._v["chemical_symbols"] = val def set_create_displacements(self, val): - self._v['create_displacements'] = val + """Set create_displacements.""" + self._v["create_displacements"] = val def set_cutoff_frequency(self, val): - self._v['cutoff_frequency'] = val + """Set cutoff_frequency.""" + self._v["cutoff_frequency"] = val def set_dm_decimals(self, val): - self._v['dm_decimals'] = val + """Set dm_decimals.""" + self._v["dm_decimals"] = val def set_displacement_distance(self, val): - self._v['displacement_distance'] = val + """Set displacement_distance.""" + self._v["displacement_distance"] = val def set_calculator(self, val): - self._v['calculator'] = val + """Set calculator.""" + self._v["calculator"] = val def set_fc_calculator(self, val): - self._v['fc_calculator'] = val + """Set fc_calculator.""" + self._v["fc_calculator"] = val def set_fc_calculator_options(self, val): - self._v['fc_calculator_options'] = val + """Set fc_calculator_options.""" + self._v["fc_calculator_options"] = val def set_fc_symmetry(self, val): - self._v['fc_symmetry'] = val + """Set fc_symmetry.""" + self._v["fc_symmetry"] = val def set_fc_decimals(self, val): - self._v['fc_decimals'] = val + """Set fc_decimals.""" + self._v["fc_decimals"] = val def set_frequency_conversion_factor(self, val): - self._v['frequency_conversion_factor'] = val + """Set frequency_conversion_factor.""" + self._v["frequency_conversion_factor"] = val def set_frequency_pitch(self, val): - self._v['frequency_pitch'] = val + """Set frequency_pitch.""" + self._v["frequency_pitch"] = val def set_frequency_scale_factor(self, val): - self._v['frequency_scale_factor'] = val + """Set frequency_scale_factor.""" + self._v["frequency_scale_factor"] = val def set_group_velocity_delta_q(self, val): - self._v['group_velocity_delta_q'] = val + """Set group_velocity_delta_q.""" + self._v["group_velocity_delta_q"] = val def set_hdf5_compression(self, val): - self._v['hdf5_compression'] = val + """Set hdf5_compression.""" + self._v["hdf5_compression"] = val def set_is_band_const_interval(self, val): - self._v['is_band_const_interval'] = val + """Set is_band_const_interval.""" + self._v["is_band_const_interval"] = val def set_is_diagonal_displacement(self, val): - self._v['is_diagonal_displacement'] = val + """Set is_diagonal_displacement.""" + self._v["is_diagonal_displacement"] = val def set_is_eigenvectors(self, val): - self._v['is_eigenvectors'] = val + """Set is_eigenvectors.""" + self._v["is_eigenvectors"] = val def set_is_mesh_symmetry(self, val): - self._v['is_mesh_symmetry'] = val + """Set is_mesh_symmetry.""" + self._v["is_mesh_symmetry"] = val def set_is_nac(self, val): - self._v['is_nac'] = val + """Set is_nac.""" + self._v["is_nac"] = val def set_is_plusminus_displacement(self, val): - self._v['is_plusminus_displacement'] = val + """Set is_plusminus_displacement.""" + self._v["is_plusminus_displacement"] = val def set_is_tetrahedron_method(self, val): - self._v['is_tetrahedron_method'] = val + """Set is_tetrahedron_method.""" + self._v["is_tetrahedron_method"] = val def set_is_trigonal_displacement(self, val): - self._v['is_trigonal_displacement'] = val + """Set is_trigonal_displacement.""" + self._v["is_trigonal_displacement"] = val def set_is_symmetry(self, val): - self._v['is_symmetry'] = val + """Set is_symmetry.""" + self._v["is_symmetry"] = val def set_magnetic_moments(self, val): - self._v['magnetic_moments'] = val + """Set magnetic_moments.""" + self._v["magnetic_moments"] = val def set_masses(self, val): - self._v['masses'] = val + """Set masses.""" + self._v["masses"] = val def set_max_temperature(self, val): - self._v['max_temperature'] = val + """Set max_temperature.""" + self._v["max_temperature"] = val def set_mesh_numbers(self, val): - self._v['mesh_numbers'] = val + """Set mesh_numbers.""" + self._v["mesh_numbers"] = val def set_min_temperature(self, val): - self._v['min_temperature'] = val + """Set min_temperature.""" + self._v["min_temperature"] = val def set_nac_method(self, val): - self._v['nac_method'] = val + """Set nac_method.""" + self._v["nac_method"] = val def set_nac_q_direction(self, val): - self._v['nac_q_direction'] = val + """Set nac_q_direction.""" + self._v["nac_q_direction"] = val def set_num_frequency_points(self, val): - self._v['num_frequency_points'] = val + """Set num_frequency_points.""" + self._v["num_frequency_points"] = val def set_primitive_matrix(self, val): - self._v['primitive_matrix'] = val + """Set primitive_matrix.""" + self._v["primitive_matrix"] = val def set_qpoints(self, val): - self._v['qpoints'] = val + """Set qpoints.""" + self._v["qpoints"] = val def set_read_qpoints(self, val): - self._v['read_qpoints'] = val + """Set read_qpoints.""" + self._v["read_qpoints"] = val def set_sigma(self, val): - self._v['sigma'] = val + """Set sigma.""" + self._v["sigma"] = val def set_supercell_matrix(self, val): - self._v['supercell_matrix'] = val + """Set supercell_matrix.""" + self._v["supercell_matrix"] = val def set_symmetry_tolerance(self, val): - self._v['symmetry_tolerance'] = val + """Set symmetry_tolerance.""" + self._v["symmetry_tolerance"] = val def set_temperatures(self, val): - self._v['temperatures'] = val + """Set temperatures.""" + self._v["temperatures"] = val def set_temperature_step(self, val): - self._v['temperature_step'] = val + """Set temperature_step.""" + self._v["temperature_step"] = val def set_is_time_reversal_symmetry(self, val): - self._v['is_time_reversal_symmetry'] = val + """Set is_time_reversal_symmetry.""" + self._v["is_time_reversal_symmetry"] = val # Parse phonopy setting filen -class ConfParser(object): - """Phonopy conf file parser.""" +class ConfParser: + """Phonopy conf file parser. + + This class became complicated due to historical reason. Data flow is as follows: + + self._confs -> self._parameters -> self._settings. + + Configurations are obtained either from conf file or command options. + These are initially merged to ``self._confs``. Then the data are + checked and stored in ``self._parameters`` in appropriate format. + Finally they are passed to ``self._settings``. + + """ def __init__(self, filename=None, args=None): """Init method.""" @@ -265,347 +323,373 @@ class ConfParser(object): self._parameters = {} self._args = args self._filename = filename + if "_settings" not in self.__dict__: + self._settings = None @property def confs(self): + """Return configuration dict.""" return self._confs def get_configures(self): + """Return configuration dict.""" + warnings.warn( + "ConfParser.get_configures() is deprecated." "Use confs attribute.", + DeprecationWarning, + ) return self.confs @property def settings(self): + """Return Settings class instance.""" return self._settings def get_settings(self): + """Return Settings class instance.""" + warnings.warn( + "ConfParser.get_settings() is deprecated." "Use settings attribute.", + DeprecationWarning, + ) return self.settings def setting_error(self, message): + """Show error message.""" print(message) print("Please check the setting tags and options.") sys.exit(1) def read_file(self): - file = open(self._filename, 'r') + """Read conf file.""" + file = open(self._filename, "r") is_continue = False left = None for line in file: - if line.strip() == '': + if line.strip() == "": is_continue = False continue - if line.strip()[0] == '#': + if line.strip()[0] == "#": is_continue = False continue if is_continue and left is not None: self._confs[left] += line.strip() - self._confs[left] = self._confs[left].replace('+++', ' ') + self._confs[left] = self._confs[left].replace("+++", " ") is_continue = False - if line.find('=') != -1: - left, right = [x.strip() for x in line.split('=')] + if line.find("=") != -1: + left, right = [x.strip() for x in line.split("=")] self._confs[left.lower()] = right - if line.find('+++') != -1: + if line.find("+++") != -1: is_continue = True def read_options(self): + """Read options from ArgumentParser class instance. + + This is the interface layer to make settings from command options to be + consistent with settings from conf file. + + """ arg_list = vars(self._args) - if 'band_indices' in arg_list: + if "band_indices" in arg_list: band_indices = self._args.band_indices if band_indices is not None: if type(band_indices) is list: - self._confs['band_indices'] = " ".join(band_indices) + self._confs["band_indices"] = " ".join(band_indices) else: - self._confs['band_indices'] = band_indices + self._confs["band_indices"] = band_indices - if 'band_paths' in arg_list: + if "band_paths" in arg_list: if self._args.band_paths is not None: if type(self._args.band_paths) is list: - self._confs['band'] = " ".join(self._args.band_paths) + self._confs["band"] = " ".join(self._args.band_paths) else: - self._confs['band'] = self._args.band_paths + self._confs["band"] = self._args.band_paths - if 'band_points' in arg_list: + if "band_points" in arg_list: if self._args.band_points is not None: - self._confs['band_points'] = self._args.band_points + self._confs["band_points"] = self._args.band_points - if 'cell_filename' in arg_list: + if "cell_filename" in arg_list: if self._args.cell_filename is not None: - self._confs['cell_filename'] = self._args.cell_filename + self._confs["cell_filename"] = self._args.cell_filename - if 'cutoff_frequency' in arg_list: + if "cutoff_frequency" in arg_list: if self._args.cutoff_frequency: - self._confs['cutoff_frequency'] = self._args.cutoff_frequency + self._confs["cutoff_frequency"] = self._args.cutoff_frequency - if 'displacement_distance' in arg_list: + if "displacement_distance" in arg_list: if self._args.displacement_distance: - self._confs['displacement_distance'] = \ - self._args.displacement_distance + self._confs["displacement_distance"] = self._args.displacement_distance - if 'dynamical_matrix_decimals' in arg_list: + if "dynamical_matrix_decimals" in arg_list: if self._args.dynamical_matrix_decimals: - self._confs['dm_decimals'] = \ - self._args.dynamical_matrix_decimals + self._confs["dm_decimals"] = self._args.dynamical_matrix_decimals - if 'calculator' in arg_list: + if "calculator" in arg_list: if self._args.calculator: - self._confs['calculator'] = self._args.calculator + self._confs["calculator"] = self._args.calculator - if 'fc_calculator' in arg_list: + if "fc_calculator" in arg_list: if self._args.fc_calculator: - self._confs['fc_calculator'] = self._args.fc_calculator + self._confs["fc_calculator"] = self._args.fc_calculator - if 'fc_calculator_options' in arg_list: + if "fc_calculator_options" in arg_list: fc_calc_opt = self._args.fc_calculator_options if fc_calc_opt: - self._confs['fc_calculator_options'] = fc_calc_opt + self._confs["fc_calculator_options"] = fc_calc_opt - if 'fc_symmetry' in arg_list: - if self._settings.default['fc_symmetry']: + if "fc_symmetry" in arg_list: + if self._settings.default["fc_symmetry"]: if self._args.fc_symmetry is False: - self._confs['fc_symmetry'] = '.false.' + self._confs["fc_symmetry"] = ".false." else: if self._args.fc_symmetry: - self._confs['fc_symmetry'] = '.true.' + self._confs["fc_symmetry"] = ".true." - if 'force_constants_decimals' in arg_list: + if "force_constants_decimals" in arg_list: if self._args.force_constants_decimals: - self._confs['fc_decimals'] = \ - self._args.force_constants_decimals + self._confs["fc_decimals"] = self._args.force_constants_decimals - if 'fpitch' in arg_list: + if "fpitch" in arg_list: if self._args.fpitch: - self._confs['fpitch'] = self._args.fpitch + self._confs["fpitch"] = self._args.fpitch - if 'frequency_conversion_factor' in arg_list: + if "frequency_conversion_factor" in arg_list: freq_factor = self._args.frequency_conversion_factor if freq_factor: - self._confs['frequency_conversion_factor'] = freq_factor + self._confs["frequency_conversion_factor"] = freq_factor - if 'frequency_scale_factor' in arg_list: + if "frequency_scale_factor" in arg_list: freq_scale = self._args.frequency_scale_factor if freq_scale is not None: - self._confs['frequency_scale_factor'] = freq_scale + self._confs["frequency_scale_factor"] = freq_scale - if 'gv_delta_q' in arg_list: + if "gv_delta_q" in arg_list: if self._args.gv_delta_q: - self._confs['gv_delta_q'] = self._args.gv_delta_q + self._confs["gv_delta_q"] = self._args.gv_delta_q - if 'hdf5_compression' in arg_list: + if "hdf5_compression" in arg_list: if self._args.hdf5_compression: - self._confs['hdf5_compression'] = self._args.hdf5_compression + self._confs["hdf5_compression"] = self._args.hdf5_compression - if 'is_band_const_interval' in arg_list: + if "is_band_const_interval" in arg_list: if self._args.is_band_const_interval: - self._confs['band_const_interval'] = '.true.' + self._confs["band_const_interval"] = ".true." - if 'is_displacement' in arg_list: + if "is_displacement" in arg_list: if self._args.is_displacement: - self._confs['create_displacements'] = '.true.' + self._confs["create_displacements"] = ".true." - if 'is_eigenvectors' in arg_list: + if "is_eigenvectors" in arg_list: if self._args.is_eigenvectors: - self._confs['eigenvectors'] = '.true.' + self._confs["eigenvectors"] = ".true." - if 'is_nac' in arg_list: - if self._settings.default['is_nac']: # Check default settings + if "is_nac" in arg_list: + if self._settings.default["is_nac"]: # Check default settings if self._args.is_nac is False: - self._confs['nac'] = '.false.' + self._confs["nac"] = ".false." else: if self._args.is_nac: - self._confs['nac'] = '.true.' + self._confs["nac"] = ".true." - if 'is_nodiag' in arg_list: + if "is_nodiag" in arg_list: if self._args.is_nodiag: - self._confs['diag'] = '.false.' + self._confs["diag"] = ".false." - if 'is_nomeshsym' in arg_list: + if "is_nomeshsym" in arg_list: if self._args.is_nomeshsym: - self._confs['mesh_symmetry'] = '.false.' + self._confs["mesh_symmetry"] = ".false." - if 'is_nosym' in arg_list: + if "is_nosym" in arg_list: if self._args.is_nosym: - self._confs['symmetry'] = '.false.' + self._confs["symmetry"] = ".false." - if 'is_plusminus_displacements' in arg_list: + if "is_plusminus_displacements" in arg_list: if self._args.is_plusminus_displacements: - self._confs['pm'] = '.true.' + self._confs["pm"] = ".true." - if 'is_trigonal_displacements' in arg_list: + if "is_trigonal_displacements" in arg_list: if self._args.is_trigonal_displacements: - self._confs['trigonal'] = '.true.' + self._confs["trigonal"] = ".true." - if 'masses' in arg_list: + if "masses" in arg_list: if self._args.masses is not None: if type(self._args.masses) is list: - self._confs['mass'] = " ".join(self._args.masses) + self._confs["mass"] = " ".join(self._args.masses) else: - self._confs['mass'] = self._args.masses + self._confs["mass"] = self._args.masses - if 'magmoms' in arg_list: + if "magmoms" in arg_list: if self._args.magmoms is not None: if type(self._args.magmoms) is list: - self._confs['magmom'] = " ".join(self._args.magmoms) + self._confs["magmom"] = " ".join(self._args.magmoms) else: - self._confs['magmom'] = self._args.magmoms + self._confs["magmom"] = self._args.magmoms - if 'mesh_numbers' in arg_list: + if "mesh_numbers" in arg_list: mesh = self._args.mesh_numbers if mesh is not None: if type(mesh) is list: - self._confs['mesh_numbers'] = " ".join(mesh) + self._confs["mesh_numbers"] = " ".join(mesh) else: - self._confs['mesh_numbers'] = mesh + self._confs["mesh_numbers"] = mesh - if 'num_frequency_points' in arg_list: + if "num_frequency_points" in arg_list: opt_num_freqs = self._args.num_frequency_points if opt_num_freqs: - self._confs['num_frequency_points'] = opt_num_freqs + self._confs["num_frequency_points"] = opt_num_freqs # For backword compatibility - if 'primitive_axis' in arg_list: + if "primitive_axis" in arg_list: if self._args.primitive_axis is not None: if type(self._args.primitive_axis) is list: primitive_axes = " ".join(self._args.primitive_axis) - self._confs['primitive_axes'] = primitive_axes + self._confs["primitive_axes"] = primitive_axes else: - self._confs['primitive_axes'] = self._args.primitive_axis + self._confs["primitive_axes"] = self._args.primitive_axis - if 'primitive_axes' in arg_list: + if "primitive_axes" in arg_list: if self._args.primitive_axes: if type(self._args.primitive_axes) is list: primitive_axes = " ".join(self._args.primitive_axes) - self._confs['primitive_axes'] = primitive_axes + self._confs["primitive_axes"] = primitive_axes else: - self._confs['primitive_axes'] = self._args.primitive_axes + self._confs["primitive_axes"] = self._args.primitive_axes - if 'supercell_dimension' in arg_list: + if "supercell_dimension" in arg_list: dim = self._args.supercell_dimension if dim is not None: if type(dim) is list: - self._confs['dim'] = " ".join(dim) + self._confs["dim"] = " ".join(dim) else: - self._confs['dim'] = dim + self._confs["dim"] = dim - if 'qpoints' in arg_list: + if "qpoints" in arg_list: if self._args.qpoints is not None: if type(self._args.qpoints) is list: - self._confs['qpoints'] = " ".join(self._args.qpoints) + self._confs["qpoints"] = " ".join(self._args.qpoints) else: - self._confs['qpoints'] = self._args.qpoints + self._confs["qpoints"] = self._args.qpoints - if 'nac_q_direction' in arg_list: + if "nac_q_direction" in arg_list: q_dir = self._args.nac_q_direction if q_dir is not None: if type(q_dir) is list: - self._confs['q_direction'] = " ".join(q_dir) + self._confs["q_direction"] = " ".join(q_dir) else: - self._confs['q_direction'] = q_dir + self._confs["q_direction"] = q_dir - if 'nac_method' in arg_list: + if "nac_method" in arg_list: if self._args.nac_method is not None: - self._confs['nac_method'] = self._args.nac_method + self._confs["nac_method"] = self._args.nac_method - if 'read_qpoints' in arg_list: + if "read_qpoints" in arg_list: if self._args.read_qpoints: - self._confs['read_qpoints'] = '.true.' + self._confs["read_qpoints"] = ".true." - if 'sigma' in arg_list: + if "sigma" in arg_list: if self._args.sigma is not None: if type(self._args.sigma) is list: - self._confs['sigma'] = " ".join(self._args.sigma) + self._confs["sigma"] = " ".join(self._args.sigma) else: - self._confs['sigma'] = self._args.sigma + self._confs["sigma"] = self._args.sigma - if 'symmetry_tolerance' in arg_list: + if "symmetry_tolerance" in arg_list: if self._args.symmetry_tolerance: symtol = self._args.symmetry_tolerance - self._confs['symmetry_tolerance'] = symtol + self._confs["symmetry_tolerance"] = symtol - if 'temperature' in arg_list: + if "temperature" in arg_list: if self._args.temperature is not None: - self._confs['temperature'] = self._args.temperature + self._confs["temperature"] = self._args.temperature - if 'temperatures' in arg_list: + if "temperatures" in arg_list: if self._args.temperatures is not None: - self._confs['temperatures'] = " ".join(self._args.temperatures) + self._confs["temperatures"] = " ".join(self._args.temperatures) - if 'tmax' in arg_list: + if "tmax" in arg_list: if self._args.tmax: - self._confs['tmax'] = self._args.tmax + self._confs["tmax"] = self._args.tmax - if 'tmin' in arg_list: + if "tmin" in arg_list: if self._args.tmin: - self._confs['tmin'] = self._args.tmin + self._confs["tmin"] = self._args.tmin - if 'tstep' in arg_list: + if "tstep" in arg_list: if self._args.tstep: - self._confs['tstep'] = self._args.tstep + self._confs["tstep"] = self._args.tstep from phonopy.interface.calculator import get_interface_mode + calculator = get_interface_mode(arg_list) if calculator: - self._confs['calculator'] = calculator + self._confs["calculator"] = calculator - if 'use_alm' in arg_list: + if "use_alm" in arg_list: if self._args.use_alm: - self._confs['fc_calculator'] = 'alm' + self._confs["fc_calculator"] = "alm" - if 'use_hiphive' in arg_list: + if "use_hiphive" in arg_list: if self._args.use_hiphive: - self._confs['fc_calculator'] = 'hiphive' + self._confs["fc_calculator"] = "hiphive" def parse_conf(self): + """Add treatments to settings from conf file or command options. + + The results are stored in ``self._parameters[key] = val``. + + """ confs = self._confs for conf_key in confs.keys(): - if conf_key == 'band_indices': + if conf_key == "band_indices": vals = [] - for sum_set in confs['band_indices'].split(','): + for sum_set in confs["band_indices"].split(","): vals.append([int(x) - 1 for x in sum_set.split()]) - self.set_parameter('band_indices', vals) + self.set_parameter("band_indices", vals) - if conf_key == 'cell_filename': - self.set_parameter('cell_filename', confs['cell_filename']) + if conf_key == "cell_filename": + self.set_parameter("cell_filename", confs["cell_filename"]) - if conf_key == 'create_displacements': - if confs['create_displacements'].lower() == '.true.': - self.set_parameter('create_displacements', True) - elif confs['create_displacements'].lower() == '.false.': - self.set_parameter('create_displacements', False) + if conf_key == "create_displacements": + if confs["create_displacements"].lower() == ".true.": + self.set_parameter("create_displacements", True) + elif confs["create_displacements"].lower() == ".false.": + self.set_parameter("create_displacements", False) - if conf_key == 'dim': - matrix = [int(x) for x in confs['dim'].split()] + if conf_key == "dim": + matrix = [int(x) for x in confs["dim"].split()] if len(matrix) == 9: matrix = np.array(matrix).reshape(3, 3) elif len(matrix) == 3: matrix = np.diag(matrix) else: self.setting_error( - "Number of elements of DIM tag has to be 3 or 9.") + "Number of elements of DIM tag has to be 3 or 9." + ) if matrix.shape == (3, 3): if np.linalg.det(matrix) < 1: self.setting_error( - 'Determinant of supercell matrix has to be ' - 'positive.') + "Determinant of supercell matrix has to be " "positive." + ) else: - self.set_parameter('supercell_matrix', matrix) + self.set_parameter("supercell_matrix", matrix) - if conf_key in ('primitive_axis', 'primitive_axes'): - if confs[conf_key].strip().lower() == 'auto': - self.set_parameter('primitive_axes', 'auto') - elif confs[conf_key].strip().upper() in ( - 'P', 'F', 'I', 'A', 'C', 'R'): - self.set_parameter('primitive_axes', - confs[conf_key].strip().upper()) + if conf_key in ("primitive_axis", "primitive_axes"): + if confs[conf_key].strip().lower() == "auto": + self.set_parameter("primitive_axes", "auto") + elif confs[conf_key].strip().upper() in ("P", "F", "I", "A", "C", "R"): + self.set_parameter( + "primitive_axes", confs[conf_key].strip().upper() + ) elif not len(confs[conf_key].split()) == 9: self.setting_error( - "Number of elements in %s has to be 9." % - conf_key.upper()) + "Number of elements in %s has to be 9." % conf_key.upper() + ) else: p_axis = [] for x in confs[conf_key].split(): @@ -613,225 +697,229 @@ class ConfParser(object): p_axis = np.array(p_axis).reshape(3, 3) if np.linalg.det(p_axis) < 1e-8: self.setting_error( - "%s has to have positive determinant." % - conf_key.upper()) - self.set_parameter('primitive_axes', p_axis) + "%s has to have positive determinant." % conf_key.upper() + ) + self.set_parameter("primitive_axes", p_axis) - if conf_key == 'mass': + if conf_key == "mass": + self.set_parameter("mass", [float(x) for x in confs["mass"].split()]) + + if conf_key == "magmom": self.set_parameter( - 'mass', - [float(x) for x in confs['mass'].split()]) + "magmom", [float(x) for x in confs["magmom"].split()] + ) - if conf_key == 'magmom': + if conf_key == "atom_name": self.set_parameter( - 'magmom', - [float(x) for x in confs['magmom'].split()]) + "atom_name", [x.capitalize() for x in confs["atom_name"].split()] + ) - if conf_key == 'atom_name': + if conf_key == "displacement_distance": self.set_parameter( - 'atom_name', - [x.capitalize() for x in confs['atom_name'].split()]) + "displacement_distance", float(confs["displacement_distance"]) + ) - if conf_key == 'displacement_distance': - self.set_parameter('displacement_distance', - float(confs['displacement_distance'])) + if conf_key == "diag": + if confs["diag"].lower() == ".false.": + self.set_parameter("diag", False) + elif confs["diag"].lower() == ".true.": + self.set_parameter("diag", True) - if conf_key == 'diag': - if confs['diag'].lower() == '.false.': - self.set_parameter('diag', False) - elif confs['diag'].lower() == '.true.': - self.set_parameter('diag', True) + if conf_key == "pm": + if confs["pm"].lower() == ".false.": + self.set_parameter("pm_displacement", False) + elif confs["pm"].lower() == ".true.": + self.set_parameter("pm_displacement", True) - if conf_key == 'pm': - if confs['pm'].lower() == '.false.': - self.set_parameter('pm_displacement', False) - elif confs['pm'].lower() == '.true.': - self.set_parameter('pm_displacement', True) + if conf_key == "trigonal": + if confs["trigonal"].lower() == ".false.": + self.set_parameter("is_trigonal_displacement", False) + elif confs["trigonal"].lower() == ".true.": + self.set_parameter("is_trigonal_displacement", True) - if conf_key == 'trigonal': - if confs['trigonal'].lower() == '.false.': - self.set_parameter('is_trigonal_displacement', False) - elif confs['trigonal'].lower() == '.true.': - self.set_parameter('is_trigonal_displacement', True) + if conf_key == "eigenvectors": + if confs["eigenvectors"].lower() == ".false.": + self.set_parameter("is_eigenvectors", False) + elif confs["eigenvectors"].lower() == ".true.": + self.set_parameter("is_eigenvectors", True) - if conf_key == 'eigenvectors': - if confs['eigenvectors'].lower() == '.false.': - self.set_parameter('is_eigenvectors', False) - elif confs['eigenvectors'].lower() == '.true.': - self.set_parameter('is_eigenvectors', True) + if conf_key == "nac": + if confs["nac"].lower() == ".false.": + self.set_parameter("is_nac", False) + elif confs["nac"].lower() == ".true.": + self.set_parameter("is_nac", True) - if conf_key == 'nac': - if confs['nac'].lower() == '.false.': - self.set_parameter('is_nac', False) - elif confs['nac'].lower() == '.true.': - self.set_parameter('is_nac', True) + if conf_key == "symmetry": + if confs["symmetry"].lower() == ".false.": + self.set_parameter("is_symmetry", False) + self.set_parameter("is_mesh_symmetry", False) + elif confs["symmetry"].lower() == ".true.": + self.set_parameter("is_symmetry", True) - if conf_key == 'symmetry': - if confs['symmetry'].lower() == '.false.': - self.set_parameter('is_symmetry', False) - self.set_parameter('is_mesh_symmetry', False) - elif confs['symmetry'].lower() == '.true.': - self.set_parameter('is_symmetry', True) + if conf_key == "mesh_symmetry": + if confs["mesh_symmetry"].lower() == ".false.": + self.set_parameter("is_mesh_symmetry", False) + elif confs["mesh_symmetry"].lower() == ".true.": + self.set_parameter("is_mesh_symmetry", True) - if conf_key == 'mesh_symmetry': - if confs['mesh_symmetry'].lower() == '.false.': - self.set_parameter('is_mesh_symmetry', False) - elif confs['mesh_symmetry'].lower() == '.true.': - self.set_parameter('is_mesh_symmetry', True) + if conf_key == "calculator": + self.set_parameter("calculator", confs["calculator"]) - if conf_key == 'calculator': - self.set_parameter('calculator', confs['calculator']) + if conf_key == "fc_calculator": + self.set_parameter("fc_calculator", confs["fc_calculator"]) - if conf_key == 'fc_calculator': - self.set_parameter('fc_calculator', confs['fc_calculator']) + if conf_key == "fc_calculator_options": + self.set_parameter( + "fc_calculator_options", confs["fc_calculator_options"] + ) - if conf_key == 'fc_calculator_options': - self.set_parameter('fc_calculator_options', - confs['fc_calculator_options']) + if conf_key == "fc_symmetry": + if confs["fc_symmetry"].lower() == ".false.": + self.set_parameter("fc_symmetry", False) + elif confs["fc_symmetry"].lower() == ".true.": + self.set_parameter("fc_symmetry", True) - if conf_key == 'fc_symmetry': - if confs['fc_symmetry'].lower() == '.false.': - self.set_parameter('fc_symmetry', False) - elif confs['fc_symmetry'].lower() == '.true.': - self.set_parameter('fc_symmetry', True) + if conf_key == "fc_decimals": + self.set_parameter("fc_decimals", confs["fc_decimals"]) - if conf_key == 'fc_decimals': - self.set_parameter('fc_decimals', confs['fc_decimals']) + if conf_key == "dm_decimals": + self.set_parameter("dm_decimals", confs["dm_decimals"]) - if conf_key == 'dm_decimals': - self.set_parameter('dm_decimals', confs['dm_decimals']) - - if conf_key in ['mesh_numbers', 'mp', 'mesh']: + if conf_key in ["mesh_numbers", "mp", "mesh"]: vals = [x for x in confs[conf_key].split()] if len(vals) == 1: - self.set_parameter('mesh_numbers', float(vals[0])) + self.set_parameter("mesh_numbers", float(vals[0])) elif len(vals) < 3: self.setting_error("Mesh numbers are incorrectly set.") else: - self.set_parameter('mesh_numbers', - [int(x) for x in vals[:3]]) + self.set_parameter("mesh_numbers", [int(x) for x in vals[:3]]) - if conf_key == 'band_points': - self.set_parameter('band_points', int(confs['band_points'])) + if conf_key == "band_points": + self.set_parameter("band_points", int(confs["band_points"])) - if conf_key == 'band_const_interval': - if confs['band_const_interval'].lower() == '.false.': - self.set_parameter('is_band_const_interval', False) - elif confs['band_const_interval'].lower() == '.true.': - self.set_parameter('is_band_const_interval', True) + if conf_key == "band_const_interval": + if confs["band_const_interval"].lower() == ".false.": + self.set_parameter("is_band_const_interval", False) + elif confs["band_const_interval"].lower() == ".true.": + self.set_parameter("is_band_const_interval", True) - if conf_key == 'band': + if conf_key == "band": bands = [] - if confs['band'].strip().lower() == 'auto': - self.set_parameter('band_paths', 'auto') + if confs["band"].strip().lower() == "auto": + self.set_parameter("band_paths", "auto") else: - for section in confs['band'].split(','): + for section in confs["band"].split(","): points = [fracval(x) for x in section.split()] if len(points) % 3 != 0 or len(points) < 6: self.setting_error("BAND is incorrectly set.") break bands.append(np.array(points).reshape(-1, 3)) - self.set_parameter('band_paths', bands) + self.set_parameter("band_paths", bands) - if conf_key == 'qpoints': - if confs['qpoints'].lower() == '.true.': - self.set_parameter('read_qpoints', True) - elif confs['qpoints'].lower() == '.false.': - self.set_parameter('read_qpoints', False) + if conf_key == "qpoints": + if confs["qpoints"].lower() == ".true.": + self.set_parameter("read_qpoints", True) + elif confs["qpoints"].lower() == ".false.": + self.set_parameter("read_qpoints", False) else: - vals = [fracval(x) for x in confs['qpoints'].split()] + vals = [fracval(x) for x in confs["qpoints"].split()] if len(vals) == 0 or len(vals) % 3 != 0: self.setting_error("Q-points are incorrectly set.") else: - self.set_parameter('qpoints', - list(np.reshape(vals, (-1, 3)))) + self.set_parameter("qpoints", list(np.reshape(vals, (-1, 3)))) - if conf_key == 'read_qpoints': - if confs['read_qpoints'].lower() == '.false.': - self.set_parameter('read_qpoints', False) - elif confs['read_qpoints'].lower() == '.true.': - self.set_parameter('read_qpoints', True) + if conf_key == "read_qpoints": + if confs["read_qpoints"].lower() == ".false.": + self.set_parameter("read_qpoints", False) + elif confs["read_qpoints"].lower() == ".true.": + self.set_parameter("read_qpoints", True) - if conf_key == 'nac_method': - self.set_parameter('nac_method', confs['nac_method'].lower()) + if conf_key == "nac_method": + self.set_parameter("nac_method", confs["nac_method"].lower()) - if conf_key == 'q_direction': - q_direction = [fracval(x) - for x in confs['q_direction'].split()] + if conf_key == "q_direction": + q_direction = [fracval(x) for x in confs["q_direction"].split()] if len(q_direction) < 3: - self.setting_error("Number of elements of q_direction " - "is less than 3") + self.setting_error( + "Number of elements of q_direction " "is less than 3" + ) else: - self.set_parameter('nac_q_direction', q_direction) + self.set_parameter("nac_q_direction", q_direction) - if conf_key == 'frequency_conversion_factor': - val = float(confs['frequency_conversion_factor']) - self.set_parameter('frequency_conversion_factor', val) + if conf_key == "frequency_conversion_factor": + val = float(confs["frequency_conversion_factor"]) + self.set_parameter("frequency_conversion_factor", val) - if conf_key == 'frequency_scale_factor': - self.set_parameter('frequency_scale_factor', - float(confs['frequency_scale_factor'])) + if conf_key == "frequency_scale_factor": + self.set_parameter( + "frequency_scale_factor", float(confs["frequency_scale_factor"]) + ) - if conf_key == 'fpitch': - val = float(confs['fpitch']) - self.set_parameter('fpitch', val) + if conf_key == "fpitch": + val = float(confs["fpitch"]) + self.set_parameter("fpitch", val) - if conf_key == 'num_frequency_points': - val = int(confs['num_frequency_points']) - self.set_parameter('num_frequency_points', val) + if conf_key == "num_frequency_points": + val = int(confs["num_frequency_points"]) + self.set_parameter("num_frequency_points", val) - if conf_key == 'cutoff_frequency': - val = float(confs['cutoff_frequency']) - self.set_parameter('cutoff_frequency', val) + if conf_key == "cutoff_frequency": + val = float(confs["cutoff_frequency"]) + self.set_parameter("cutoff_frequency", val) - if conf_key == 'sigma': - vals = [float(x) for x in str(confs['sigma']).split()] + if conf_key == "sigma": + vals = [float(x) for x in str(confs["sigma"]).split()] if len(vals) == 1: - self.set_parameter('sigma', vals[0]) + self.set_parameter("sigma", vals[0]) else: - self.set_parameter('sigma', vals) + self.set_parameter("sigma", vals) - if conf_key == 'tetrahedron': - if confs['tetrahedron'].lower() == '.false.': - self.set_parameter('is_tetrahedron_method', False) - if confs['tetrahedron'].lower() == '.true.': - self.set_parameter('is_tetrahedron_method', True) + if conf_key == "tetrahedron": + if confs["tetrahedron"].lower() == ".false.": + self.set_parameter("is_tetrahedron_method", False) + if confs["tetrahedron"].lower() == ".true.": + self.set_parameter("is_tetrahedron_method", True) - if conf_key == 'symmetry_tolerance': - val = float(confs['symmetry_tolerance']) - self.set_parameter('symmetry_tolerance', val) + if conf_key == "symmetry_tolerance": + val = float(confs["symmetry_tolerance"]) + self.set_parameter("symmetry_tolerance", val) # For multiple T values. - if conf_key == 'temperatures': - vals = [fracval(x) for x in confs['temperatures'].split()] + if conf_key == "temperatures": + vals = [fracval(x) for x in confs["temperatures"].split()] if len(vals) < 1: self.setting_error("Temperatures are incorrectly set.") else: - self.set_parameter('temperatures', vals) + self.set_parameter("temperatures", vals) # For single T value. - if conf_key == 'temperature': - self.set_parameter('temperatures', [confs['temperature'], ]) + if conf_key == "temperature": + self.set_parameter( + "temperatures", + [ + confs["temperature"], + ], + ) - if conf_key == 'tmin': - val = float(confs['tmin']) - self.set_parameter('tmin', val) + if conf_key == "tmin": + val = float(confs["tmin"]) + self.set_parameter("tmin", val) - if conf_key == 'tmax': - val = float(confs['tmax']) - self.set_parameter('tmax', val) + if conf_key == "tmax": + val = float(confs["tmax"]) + self.set_parameter("tmax", val) - if conf_key == 'tstep': - val = float(confs['tstep']) - self.set_parameter('tstep', val) + if conf_key == "tstep": + val = float(confs["tstep"]) + self.set_parameter("tstep", val) # Group velocity finite difference - if conf_key == 'gv_delta_q': - self.set_parameter('gv_delta_q', float(confs['gv_delta_q'])) + if conf_key == "gv_delta_q": + self.set_parameter("gv_delta_q", float(confs["gv_delta_q"])) # Compression option for writing int hdf5 - if conf_key == 'hdf5_compression': - hdf5_compression = confs['hdf5_compression'] + if conf_key == "hdf5_compression": + hdf5_compression = confs["hdf5_compression"] try: compression = int(hdf5_compression) except ValueError: # str @@ -840,202 +928,198 @@ class ConfParser(object): compression = None except TypeError: # None (this will not happen) compression = hdf5_compression - self.set_parameter('hdf5_compression', compression) + self.set_parameter("hdf5_compression", compression) def set_parameter(self, key, val): + """Pass to another data structure.""" self._parameters[key] = val def set_settings(self): + """Store parameters in Settings class instance.""" params = self._parameters # Chemical symbols - if 'atom_name' in params: - self._settings.set_chemical_symbols(params['atom_name']) + if "atom_name" in params: + self._settings.set_chemical_symbols(params["atom_name"]) # Sets of band indices that are summed - if 'band_indices' in params: - self._settings.set_band_indices(params['band_indices']) + if "band_indices" in params: + self._settings.set_band_indices(params["band_indices"]) # Filename of input unit cell - if 'cell_filename' in params: - self._settings.set_cell_filename(params['cell_filename']) + if "cell_filename" in params: + self._settings.set_cell_filename(params["cell_filename"]) # Is getting least displacements? - if 'create_displacements' in params: - self._settings.set_create_displacements( - params['create_displacements']) + if "create_displacements" in params: + self._settings.set_create_displacements(params["create_displacements"]) # Cutoff frequency - if 'cutoff_frequency' in params: - self._settings.set_cutoff_frequency(params['cutoff_frequency']) + if "cutoff_frequency" in params: + self._settings.set_cutoff_frequency(params["cutoff_frequency"]) # Diagonal displacement - if 'diag' in params: - self._settings.set_is_diagonal_displacement(params['diag']) + if "diag" in params: + self._settings.set_is_diagonal_displacement(params["diag"]) # Distance of finite displacements introduced - if 'displacement_distance' in params: - self._settings.set_displacement_distance( - params['displacement_distance']) + if "displacement_distance" in params: + self._settings.set_displacement_distance(params["displacement_distance"]) # Decimals of values of dynamical matrxi - if 'dm_decimals' in params: - self._settings.set_dm_decimals(int(params['dm_decimals'])) + if "dm_decimals" in params: + self._settings.set_dm_decimals(int(params["dm_decimals"])) # Force calculator - if 'calculator' in params: - self._settings.set_calculator(params['calculator']) + if "calculator" in params: + self._settings.set_calculator(params["calculator"]) # Force constants calculator - if 'fc_calculator' in params: - self._settings.set_fc_calculator(params['fc_calculator']) + if "fc_calculator" in params: + self._settings.set_fc_calculator(params["fc_calculator"]) # Force constants calculator options as str - if 'fc_calculator_options' in params: - self._settings.set_fc_calculator_options( - params['fc_calculator_options']) + if "fc_calculator_options" in params: + self._settings.set_fc_calculator_options(params["fc_calculator_options"]) # Decimals of values of force constants - if 'fc_decimals' in params: - self._settings.set_fc_decimals(int(params['fc_decimals'])) + if "fc_decimals" in params: + self._settings.set_fc_decimals(int(params["fc_decimals"])) # Enforce translational invariance and index permutation symmetry # to force constants? - if 'fc_symmetry' in params: - self._settings.set_fc_symmetry(params['fc_symmetry']) + if "fc_symmetry" in params: + self._settings.set_fc_symmetry(params["fc_symmetry"]) # Frequency unit conversion factor - if 'frequency_conversion_factor' in params: + if "frequency_conversion_factor" in params: self._settings.set_frequency_conversion_factor( - params['frequency_conversion_factor']) + params["frequency_conversion_factor"] + ) # This scale factor is multiplied to force constants by # fc * scale_factor ** 2, therefore only changes # frequencies but does not change NAC part. - if 'frequency_scale_factor' in params: - self._settings.set_frequency_scale_factor( - params['frequency_scale_factor']) + if "frequency_scale_factor" in params: + self._settings.set_frequency_scale_factor(params["frequency_scale_factor"]) # Spectram drawing step - if 'fpitch' in params: - self._settings.set_frequency_pitch(params['fpitch']) + if "fpitch" in params: + self._settings.set_frequency_pitch(params["fpitch"]) # Number of sampling points for spectram drawing - if 'num_frequency_points' in params: - self._settings.set_num_frequency_points( - params['num_frequency_points']) + if "num_frequency_points" in params: + self._settings.set_num_frequency_points(params["num_frequency_points"]) # Group velocity finite difference - if 'gv_delta_q' in params: - self._settings.set_group_velocity_delta_q(params['gv_delta_q']) + if "gv_delta_q" in params: + self._settings.set_group_velocity_delta_q(params["gv_delta_q"]) # Mesh sampling numbers - if 'mesh_numbers' in params: - self._settings.set_mesh_numbers(params['mesh_numbers']) + if "mesh_numbers" in params: + self._settings.set_mesh_numbers(params["mesh_numbers"]) # Is getting eigenvectors? - if 'is_eigenvectors' in params: - self._settings.set_is_eigenvectors(params['is_eigenvectors']) + if "is_eigenvectors" in params: + self._settings.set_is_eigenvectors(params["is_eigenvectors"]) # Is reciprocal mesh symmetry searched? - if 'is_mesh_symmetry' in params: - self._settings.set_is_mesh_symmetry(params['is_mesh_symmetry']) + if "is_mesh_symmetry" in params: + self._settings.set_is_mesh_symmetry(params["is_mesh_symmetry"]) # Non analytical term correction? - if 'is_nac' in params: - self._settings.set_is_nac(params['is_nac']) + if "is_nac" in params: + self._settings.set_is_nac(params["is_nac"]) # Is crystal symmetry searched? - if 'is_symmetry' in params: - self._settings.set_is_symmetry(params['is_symmetry']) + if "is_symmetry" in params: + self._settings.set_is_symmetry(params["is_symmetry"]) # Tetrahedron method - if 'is_tetrahedron_method' in params: - self._settings.set_is_tetrahedron_method( - params['is_tetrahedron_method']) + if "is_tetrahedron_method" in params: + self._settings.set_is_tetrahedron_method(params["is_tetrahedron_method"]) # Trigonal displacement - if 'is_trigonal_displacement' in params: + if "is_trigonal_displacement" in params: self._settings.set_is_trigonal_displacement( - params['is_trigonal_displacement']) + params["is_trigonal_displacement"] + ) # Magnetic moments - if 'magmom' in params: - self._settings.set_magnetic_moments(params['magmom']) + if "magmom" in params: + self._settings.set_magnetic_moments(params["magmom"]) # Atomic mass - if 'mass' in params: - self._settings.set_masses(params['mass']) + if "mass" in params: + self._settings.set_masses(params["mass"]) # Plus minus displacement - if 'pm_displacement' in params: - self._settings.set_is_plusminus_displacement( - params['pm_displacement']) + if "pm_displacement" in params: + self._settings.set_is_plusminus_displacement(params["pm_displacement"]) # Primitive cell shape - if 'primitive_axes' in params: - self._settings.set_primitive_matrix(params['primitive_axes']) + if "primitive_axes" in params: + self._settings.set_primitive_matrix(params["primitive_axes"]) # Q-points mode - if 'qpoints' in params: - self._settings.set_qpoints(params['qpoints']) + if "qpoints" in params: + self._settings.set_qpoints(params["qpoints"]) - if 'read_qpoints' in params: - if params['read_qpoints']: - self._settings.set_read_qpoints(params['read_qpoints']) + if "read_qpoints" in params: + if params["read_qpoints"]: + self._settings.set_read_qpoints(params["read_qpoints"]) # non analytical term correction method - if 'nac_method' in params: - self._settings.set_nac_method(params['nac_method']) + if "nac_method" in params: + self._settings.set_nac_method(params["nac_method"]) # q-direction for non analytical term correction - if 'nac_q_direction' in params: - self._settings.set_nac_q_direction(params['nac_q_direction']) + if "nac_q_direction" in params: + self._settings.set_nac_q_direction(params["nac_q_direction"]) # Smearing width - if 'sigma' in params: - self._settings.set_sigma(params['sigma']) + if "sigma" in params: + self._settings.set_sigma(params["sigma"]) # Symmetry tolerance - if 'symmetry_tolerance' in params: - self._settings.set_symmetry_tolerance(params['symmetry_tolerance']) + if "symmetry_tolerance" in params: + self._settings.set_symmetry_tolerance(params["symmetry_tolerance"]) # Supercell size - if 'supercell_matrix' in params: - self._settings.set_supercell_matrix(params['supercell_matrix']) + if "supercell_matrix" in params: + self._settings.set_supercell_matrix(params["supercell_matrix"]) # Temperatures or temerature range - if 'temperatures' in params: - self._settings.set_temperatures(params['temperatures']) - if 'tmax' in params: - self._settings.set_max_temperature(params['tmax']) - if 'tmin' in params: - self._settings.set_min_temperature(params['tmin']) - if 'tstep' in params: - self._settings.set_temperature_step(params['tstep']) + if "temperatures" in params: + self._settings.set_temperatures(params["temperatures"]) + if "tmax" in params: + self._settings.set_max_temperature(params["tmax"]) + if "tmin" in params: + self._settings.set_min_temperature(params["tmin"]) + if "tstep" in params: + self._settings.set_temperature_step(params["tstep"]) # Band paths - if 'band_paths' in params: - self._settings.set_band_paths(params['band_paths']) + if "band_paths" in params: + self._settings.set_band_paths(params["band_paths"]) # This number includes end points - if 'band_points' in params: - self._settings.set_band_points(params['band_points']) + if "band_points" in params: + self._settings.set_band_points(params["band_points"]) - if 'is_band_const_interval' in params: - self._settings.set_is_band_const_interval( - params['is_band_const_interval']) + if "is_band_const_interval" in params: + self._settings.set_is_band_const_interval(params["is_band_const_interval"]) # Compression option for writing int hdf5 - if 'hdf5_compression' in params: - self._settings.set_hdf5_compression(params['hdf5_compression']) + if "hdf5_compression" in params: + self._settings.set_hdf5_compression(params["hdf5_compression"]) # # For phonopy # class PhonopySettings(Settings): - """Phonopy settings container + """Phonopy settings container. Basic part is stored in Settings and extended part is stored in this class. @@ -1045,256 +1129,317 @@ class PhonopySettings(Settings): """ _default = { - 'anime_band_index': None, - 'anime_amplitude': None, - 'anime_division': None, - 'anime_qpoint': None, - 'anime_shift': None, - 'anime_type': 'v_sim', - 'band_format': 'yaml', - 'band_labels': None, - 'create_force_sets': None, - 'create_force_sets_zero': None, - 'create_force_constants': None, - 'cutoff_radius': None, - 'dos': None, - 'fc_spg_symmetry': False, - 'fits_Debye_model': False, - 'max_frequency': None, - 'min_frequency': None, - 'irreps_q_point': None, - 'irreps_tolerance': 1e-5, - 'is_band_connection': False, - 'is_dos_mode': False, - 'is_full_fc': False, - 'is_group_velocity': False, - 'is_gamma_center': False, - 'is_hdf5': False, - 'is_legacy_plot': False, - 'is_little_cogroup': False, - 'is_moment': False, - 'is_plusminus_displacement': 'auto', - 'is_thermal_displacements': False, - 'is_thermal_displacement_matrices': False, - 'is_thermal_distances': False, - 'is_thermal_properties': False, - 'is_projected_thermal_properties': False, - 'include_force_constants': False, - 'include_force_sets': False, - 'include_nac_params': False, - 'include_displacements': False, - 'lapack_solver': False, - 'mesh_shift': None, - 'mesh_format': 'yaml', - 'modulation': None, - 'moment_order': None, - 'random_displacements': None, - 'pdos_indices': None, - 'pretend_real': False, - 'projection_direction': None, - 'random_seed': None, - 'qpoints_format': 'yaml', - 'read_force_constants': False, - 'readfc_format': 'text', - 'run_mode': None, - 'save_params': False, - 'show_irreps': False, - 'store_dense_svecs': False, - 'thermal_atom_pairs': None, - 'thermal_displacement_matrix_temperatue': None, - 'write_dynamical_matrices': False, - 'write_mesh': True, - 'write_force_constants': False, - 'writefc_format': 'text', - 'xyz_projection': False + "anime_band_index": None, + "anime_amplitude": None, + "anime_division": None, + "anime_qpoint": None, + "anime_shift": None, + "anime_type": "v_sim", + "band_format": "yaml", + "band_labels": None, + "create_force_sets": None, + "create_force_sets_zero": None, + "create_force_constants": None, + "cutoff_radius": None, + "dos": None, + "fc_spg_symmetry": False, + "fits_Debye_model": False, + "max_frequency": None, + "min_frequency": None, + "irreps_q_point": None, + "irreps_tolerance": None, + "is_band_connection": False, + "is_dos_mode": False, + "is_full_fc": False, + "is_group_velocity": False, + "is_gamma_center": False, + "is_hdf5": False, + "is_legacy_plot": False, + "is_little_cogroup": False, + "is_moment": False, + "is_plusminus_displacement": "auto", + "is_thermal_displacements": False, + "is_thermal_displacement_matrices": False, + "is_thermal_distances": False, + "is_thermal_properties": False, + "is_projected_thermal_properties": False, + "include_force_constants": False, + "include_force_sets": False, + "include_nac_params": False, + "include_displacements": False, + "lapack_solver": False, + "mesh_shift": None, + "mesh_format": "yaml", + "modulation": None, + "moment_order": None, + "random_displacements": None, + "pdos_indices": None, + "pretend_real": False, + "projection_direction": None, + "random_seed": None, + "qpoints_format": "yaml", + "read_force_constants": False, + "readfc_format": "text", + "run_mode": None, + "save_params": False, + "show_irreps": False, + "store_dense_svecs": False, + "thermal_atom_pairs": None, + "thermal_displacement_matrix_temperatue": None, + "write_dynamical_matrices": False, + "write_mesh": True, + "write_force_constants": False, + "writefc_format": "text", + "xyz_projection": False, } def __init__(self, default=None): - Settings.__init__(self) + """Init method.""" + super().__init__() self.default.update(PhonopySettings._default.copy()) if default is not None: self.default.update(default) self._v = self.default.copy() def set_anime_band_index(self, val): - self._v['anime_band_index'] = val + """Set anime_band_index.""" + self._v["anime_band_index"] = val def set_anime_amplitude(self, val): - self._v['anime_amplitude'] = val + """Set anime_amplitude.""" + self._v["anime_amplitude"] = val def set_anime_division(self, val): - self._v['anime_division'] = val + """Set anime_division.""" + self._v["anime_division"] = val def set_anime_qpoint(self, val): - self._v['anime_qpoint'] = val + """Set anime_qpoint.""" + self._v["anime_qpoint"] = val def set_anime_shift(self, val): - self._v['anime_shift'] = val + """Set anime_shift.""" + self._v["anime_shift"] = val def set_anime_type(self, val): - self._v['anime_type'] = val + """Set anime_type.""" + self._v["anime_type"] = val def set_band_format(self, val): - self._v['band_format'] = val + """Set band_format.""" + self._v["band_format"] = val def set_band_labels(self, val): - self._v['band_labels'] = val + """Set band_labels.""" + self._v["band_labels"] = val def set_create_force_sets(self, val): - self._v['create_force_sets'] = val + """Set create_force_sets.""" + self._v["create_force_sets"] = val def set_create_force_sets_zero(self, val): - self._v['create_force_sets_zero'] = val + """Set create_force_sets_zero.""" + self._v["create_force_sets_zero"] = val def set_create_force_constants(self, val): - self._v['create_force_constants'] = val + """Set create_force_constants.""" + self._v["create_force_constants"] = val def set_cutoff_radius(self, val): - self._v['cutoff_radius'] = val + """Set cutoff_radius.""" + self._v["cutoff_radius"] = val def set_fc_spg_symmetry(self, val): - self._v['fc_spg_symmetry'] = val + """Set fc_spg_symmetry.""" + self._v["fc_spg_symmetry"] = val def set_fits_Debye_model(self, val): - self._v['fits_Debye_model'] = val + """Set fits_Debye_model.""" + self._v["fits_Debye_model"] = val def set_max_frequency(self, val): - self._v['max_frequency'] = val + """Set max_frequency.""" + self._v["max_frequency"] = val def set_mesh_shift(self, val): - self._v['mesh_shift'] = val + """Set mesh_shift.""" + self._v["mesh_shift"] = val def set_min_frequency(self, val): - self._v['min_frequency'] = val + """Set min_frequency.""" + self._v["min_frequency"] = val def set_irreps_q_point(self, val): - self._v['irreps_q_point'] = val + """Set irreps_q_point.""" + self._v["irreps_q_point"] = val def set_irreps_tolerance(self, val): - self._v['irreps_tolerance'] = val + """Set irreps_tolerance.""" + self._v["irreps_tolerance"] = val def set_is_band_connection(self, val): - self._v['is_band_connection'] = val + """Set is_band_connection.""" + self._v["is_band_connection"] = val def set_is_dos_mode(self, val): - self._v['is_dos_mode'] = val + """Set is_dos_mode.""" + self._v["is_dos_mode"] = val def set_is_full_fc(self, val): - self._v['is_full_fc'] = val + """Set is_full_fc.""" + self._v["is_full_fc"] = val def set_is_gamma_center(self, val): - self._v['is_gamma_center'] = val + """Set is_gamma_center.""" + self._v["is_gamma_center"] = val def set_is_group_velocity(self, val): - self._v['is_group_velocity'] = val + """Set is_group_velocity.""" + self._v["is_group_velocity"] = val def set_is_hdf5(self, val): - self._v['is_hdf5'] = val + """Set is_hdf5.""" + self._v["is_hdf5"] = val def set_is_legacy_plot(self, val): - self._v['is_legacy_plot'] = val + """Set is_legacy_plot.""" + self._v["is_legacy_plot"] = val def set_is_little_cogroup(self, val): - self._v['is_little_cogroup'] = val + """Set is_little_cogroup.""" + self._v["is_little_cogroup"] = val def set_is_moment(self, val): - self._v['is_moment'] = val + """Set is_moment.""" + self._v["is_moment"] = val def set_is_projected_thermal_properties(self, val): - self._v['is_projected_thermal_properties'] = val + """Set is_projected_thermal_properties.""" + self._v["is_projected_thermal_properties"] = val def set_is_thermal_displacements(self, val): - self._v['is_thermal_displacements'] = val + """Set is_thermal_displacements.""" + self._v["is_thermal_displacements"] = val def set_is_thermal_displacement_matrices(self, val): - self._v['is_thermal_displacement_matrices'] = val + """Set is_thermal_displacement_matrices.""" + self._v["is_thermal_displacement_matrices"] = val def set_is_thermal_distances(self, val): - self._v['is_thermal_distances'] = val + """Set is_thermal_distances.""" + self._v["is_thermal_distances"] = val def set_is_thermal_properties(self, val): - self._v['is_thermal_properties'] = val + """Set is_thermal_properties.""" + self._v["is_thermal_properties"] = val def set_include_force_constants(self, val): - self._v['include_force_constants'] = val + """Set include_force_constants.""" + self._v["include_force_constants"] = val def set_include_force_sets(self, val): - self._v['include_force_sets'] = val + """Set include_force_sets.""" + self._v["include_force_sets"] = val def set_include_nac_params(self, val): - self._v['include_nac_params'] = val + """Set include_nac_params.""" + self._v["include_nac_params"] = val def set_include_displacements(self, val): - self._v['include_displacements'] = val + """Set include_displacements.""" + self._v["include_displacements"] = val def set_lapack_solver(self, val): - self._v['lapack_solver'] = val + """Set lapack_solver.""" + self._v["lapack_solver"] = val def set_mesh_format(self, val): - self._v['mesh_format'] = val + """Set mesh_format.""" + self._v["mesh_format"] = val def set_modulation(self, val): - self._v['modulation'] = val + """Set modulation.""" + self._v["modulation"] = val def set_moment_order(self, val): - self._v['moment_order'] = val + """Set moment_order.""" + self._v["moment_order"] = val def set_random_displacements(self, val): - self._v['random_displacements'] = val + """Set random_displacements.""" + self._v["random_displacements"] = val def set_pdos_indices(self, val): - self._v['pdos_indices'] = val + """Set pdos_indices.""" + self._v["pdos_indices"] = val def set_pretend_real(self, val): - self._v['pretend_real'] = val + """Set pretend_real.""" + self._v["pretend_real"] = val def set_projection_direction(self, val): - self._v['projection_direction'] = val + """Set projection_direction.""" + self._v["projection_direction"] = val def set_qpoints_format(self, val): - self._v['qpoints_format'] = val + """Set qpoints_format.""" + self._v["qpoints_format"] = val def set_random_seed(self, val): - self._v['random_seed'] = val + """Set random_seed.""" + self._v["random_seed"] = val def set_read_force_constants(self, val): - self._v['read_force_constants'] = val + """Set read_force_constants.""" + self._v["read_force_constants"] = val def set_readfc_format(self, val): - self._v['readfc_format'] = val + """Set readfc_format.""" + self._v["readfc_format"] = val def set_run_mode(self, val): - self._v['run_mode'] = val + """Set run_mode.""" + self._v["run_mode"] = val def set_thermal_atom_pairs(self, val): - self._v['thermal_atom_pairs'] = val + """Set thermal_atom_pairs.""" + self._v["thermal_atom_pairs"] = val def set_thermal_displacement_matrix_temperatue(self, val): - self._v['thermal_displacement_matrix_temperatue'] = val + """Set thermal_displacement_matrix_temperatue.""" + self._v["thermal_displacement_matrix_temperatue"] = val def set_save_params(self, val): - self._v['save_params'] = val + """Set save_params.""" + self._v["save_params"] = val def set_show_irreps(self, val): - self._v['show_irreps'] = val + """Set show_irreps.""" + self._v["show_irreps"] = val def set_store_dense_svecs(self, val): - self._v['store_dense_svecs'] = val + """Set store_dense_svecs.""" + self._v["store_dense_svecs"] = val def set_write_dynamical_matrices(self, val): - self._v['write_dynamical_matrices'] = val + """Set write_dynamical_matrices.""" + self._v["write_dynamical_matrices"] = val def set_write_force_constants(self, val): - self._v['write_force_constants'] = val + """Set write_force_constants.""" + self._v["write_force_constants"] = val def set_write_mesh(self, val): - self._v['write_mesh'] = val + """Set write_mesh.""" + self._v["write_mesh"] = val def set_writefc_format(self, val): - self._v['writefc_format'] = val + """Set writefc_format.""" + self._v["writefc_format"] = val def set_xyz_projection(self, val): - self._v['xyz_projection'] = val + """Set xyz_projection.""" + self._v["xyz_projection"] = val class PhonopyConfParser(ConfParser): @@ -1314,14 +1459,14 @@ class PhonopyConfParser(ConfParser): self._settings = PhonopySettings(default=default_settings) confs = {} if filename is not None: - ConfParser.__init__(self, filename=filename) + super().__init__(filename=filename) self.read_file() # store .conf file setting in self._confs self._parse_conf() # self.parameters[key] = val self._set_settings() # self.parameters -> PhonopySettings confs.update(self._confs) if args is not None: # To invoke ConfParser.__init__() to flush variables. - ConfParser.__init__(self, args=args) + super().__init__(args=args) self._read_options() # store options in self._confs self._parse_conf() # self.parameters[key] = val self._set_settings() # self.parameters -> PhonopySettings @@ -1331,601 +1476,602 @@ class PhonopyConfParser(ConfParser): def _read_options(self): ConfParser.read_options(self) # store data in self._confs arg_list = vars(self._args) - if 'band_format' in arg_list: + if "band_format" in arg_list: if self._args.band_format: - self._confs['band_format'] = self._args.band_format + self._confs["band_format"] = self._args.band_format - if 'band_labels' in arg_list: + if "band_labels" in arg_list: if self._args.band_labels is not None: - self._confs['band_labels'] = " ".join(self._args.band_labels) + self._confs["band_labels"] = " ".join(self._args.band_labels) - if 'is_gamma_center' in arg_list: + if "is_gamma_center" in arg_list: if self._args.is_gamma_center: - self._confs['gamma_center'] = '.true.' + self._confs["gamma_center"] = ".true." - if 'create_force_sets' in arg_list: + if "create_force_sets" in arg_list: if self._args.create_force_sets: - self._confs['create_force_sets'] = self._args.create_force_sets + self._confs["create_force_sets"] = self._args.create_force_sets - if 'create_force_sets_zero' in arg_list: + if "create_force_sets_zero" in arg_list: if self._args.create_force_sets_zero: fc_sets_zero = self._args.create_force_sets_zero - self._confs['create_force_sets_zero'] = fc_sets_zero + self._confs["create_force_sets_zero"] = fc_sets_zero - if 'create_force_constants' in arg_list: + if "create_force_constants" in arg_list: if self._args.create_force_constants is not None: fc_filename = self._args.create_force_constants - self._confs['create_force_constants'] = fc_filename + self._confs["create_force_constants"] = fc_filename - if 'is_dos_mode' in arg_list: + if "is_dos_mode" in arg_list: if self._args.is_dos_mode: - self._confs['dos'] = '.true.' + self._confs["dos"] = ".true." - if 'pdos' in arg_list: + if "pdos" in arg_list: if self._args.pdos is not None: - self._confs['pdos'] = " ".join(self._args.pdos) + self._confs["pdos"] = " ".join(self._args.pdos) - if 'xyz_projection' in arg_list: + if "xyz_projection" in arg_list: if self._args.xyz_projection: - self._confs['xyz_projection'] = '.true.' + self._confs["xyz_projection"] = ".true." - if 'fc_spg_symmetry' in arg_list: + if "fc_spg_symmetry" in arg_list: if self._args.fc_spg_symmetry: - self._confs['fc_spg_symmetry'] = '.true.' + self._confs["fc_spg_symmetry"] = ".true." - if 'is_full_fc' in arg_list: + if "is_full_fc" in arg_list: if self._args.is_full_fc: - self._confs['full_force_constants'] = '.true.' + self._confs["full_force_constants"] = ".true." - if 'fits_debye_model' in arg_list: + if "fits_debye_model" in arg_list: if self._args.fits_debye_model: - self._confs['debye_model'] = '.true.' + self._confs["debye_model"] = ".true." - if 'fmax' in arg_list: + if "fmax" in arg_list: if self._args.fmax: - self._confs['fmax'] = self._args.fmax + self._confs["fmax"] = self._args.fmax - if 'fmin' in arg_list: + if "fmin" in arg_list: if self._args.fmin: - self._confs['fmin'] = self._args.fmin + self._confs["fmin"] = self._args.fmin - if 'is_thermal_properties' in arg_list: + if "is_thermal_properties" in arg_list: if self._args.is_thermal_properties: - self._confs['tprop'] = '.true.' + self._confs["tprop"] = ".true." - if 'pretend_real' in arg_list: + if "pretend_real" in arg_list: if self._args.pretend_real: - self._confs['pretend_real'] = '.true.' + self._confs["pretend_real"] = ".true." - if 'is_projected_thermal_properties' in arg_list: + if "is_projected_thermal_properties" in arg_list: if self._args.is_projected_thermal_properties: - self._confs['ptprop'] = '.true.' + self._confs["ptprop"] = ".true." - if 'is_thermal_displacements' in arg_list: + if "is_thermal_displacements" in arg_list: if self._args.is_thermal_displacements: - self._confs['tdisp'] = '.true.' + self._confs["tdisp"] = ".true." - if 'is_thermal_displacement_matrices' in arg_list: + if "is_thermal_displacement_matrices" in arg_list: if self._args.is_thermal_displacement_matrices: - self._confs['tdispmat'] = '.true.' + self._confs["tdispmat"] = ".true." - if 'thermal_displacement_matrices_cif' in arg_list: + if "thermal_displacement_matrices_cif" in arg_list: opt_tdm_cif = self._args.thermal_displacement_matrices_cif if opt_tdm_cif: - self._confs['tdispmat_cif'] = opt_tdm_cif + self._confs["tdispmat_cif"] = opt_tdm_cif - if 'projection_direction' in arg_list: + if "projection_direction" in arg_list: opt_proj_dir = self._args.projection_direction if opt_proj_dir is not None: - self._confs['projection_direction'] = " ".join(opt_proj_dir) + self._confs["projection_direction"] = " ".join(opt_proj_dir) - if 'read_force_constants' in arg_list: + if "read_force_constants" in arg_list: if self._args.read_force_constants: - self._confs['read_force_constants'] = '.true.' + self._confs["read_force_constants"] = ".true." - if 'write_force_constants' in arg_list: + if "write_force_constants" in arg_list: if self._args.write_force_constants: - self._confs['write_force_constants'] = '.true.' + self._confs["write_force_constants"] = ".true." - if 'readfc_format' in arg_list: + if "readfc_format" in arg_list: if self._args.readfc_format: - self._confs['readfc_format'] = self._args.readfc_format + self._confs["readfc_format"] = self._args.readfc_format - if 'writefc_format' in arg_list: + if "writefc_format" in arg_list: if self._args.writefc_format: - self._confs['writefc_format'] = self._args.writefc_format + self._confs["writefc_format"] = self._args.writefc_format - if 'fc_format' in arg_list: + if "fc_format" in arg_list: if self._args.fc_format: - self._confs['fc_format'] = self._args.fc_format + self._confs["fc_format"] = self._args.fc_format - if 'is_hdf5' in arg_list: + if "is_hdf5" in arg_list: if self._args.is_hdf5: - self._confs['hdf5'] = '.true.' + self._confs["hdf5"] = ".true." - if 'write_dynamical_matrices' in arg_list: + if "write_dynamical_matrices" in arg_list: if self._args.write_dynamical_matrices: - self._confs['writedm'] = '.true.' + self._confs["writedm"] = ".true." - if 'write_mesh' in arg_list: + if "write_mesh" in arg_list: if self._args.write_mesh is False: - self._confs['write_mesh'] = '.false.' + self._confs["write_mesh"] = ".false." - if 'mesh_format' in arg_list: + if "mesh_format" in arg_list: if self._args.mesh_format: - self._confs['mesh_format'] = self._args.mesh_format + self._confs["mesh_format"] = self._args.mesh_format - if 'qpoints_format' in arg_list: + if "qpoints_format" in arg_list: if self._args.qpoints_format: - self._confs['qpoints_format'] = self._args.qpoints_format + self._confs["qpoints_format"] = self._args.qpoints_format - if 'irreps_qpoint' in arg_list: + if "irreps_qpoint" in arg_list: if self._args.irreps_qpoint is not None: - self._confs['irreps'] = " ".join(self._args.irreps_qpoint) + self._confs["irreps"] = " ".join(self._args.irreps_qpoint) - if 'save_params' in arg_list: + if "save_params" in arg_list: if self._args.save_params: - self._confs['save_params'] = '.true.' + self._confs["save_params"] = ".true." - if 'show_irreps' in arg_list: + if "show_irreps" in arg_list: if self._args.show_irreps: - self._confs['show_irreps'] = '.true.' + self._confs["show_irreps"] = ".true." - if 'is_little_cogroup' in arg_list: + if "is_little_cogroup" in arg_list: if self._args.is_little_cogroup: - self._confs['little_cogroup'] = '.true.' + self._confs["little_cogroup"] = ".true." - if 'is_legacy_plot' in arg_list: + if "is_legacy_plot" in arg_list: if self._args.is_legacy_plot: - self._confs['legacy_plot'] = '.true.' + self._confs["legacy_plot"] = ".true." - if 'is_band_connection' in arg_list: + if "is_band_connection" in arg_list: if self._args.is_band_connection: - self._confs['band_connection'] = '.true.' + self._confs["band_connection"] = ".true." - if 'cutoff_radius' in arg_list: + if "cutoff_radius" in arg_list: if self._args.cutoff_radius: - self._confs['cutoff_radius'] = self._args.cutoff_radius + self._confs["cutoff_radius"] = self._args.cutoff_radius - if 'modulation' in arg_list: + if "modulation" in arg_list: if self._args.modulation: - self._confs['modulation'] = " ".join(self._args.modulation) + self._confs["modulation"] = " ".join(self._args.modulation) - if 'anime' in arg_list: + if "anime" in arg_list: if self._args.anime: - self._confs['anime'] = " ".join(self._args.anime) + self._confs["anime"] = " ".join(self._args.anime) - if 'is_group_velocity' in arg_list: + if "is_group_velocity" in arg_list: if self._args.is_group_velocity: - self._confs['group_velocity'] = '.true.' + self._confs["group_velocity"] = ".true." - if 'is_moment' in arg_list: + if "is_moment" in arg_list: if self._args.is_moment: - self._confs['moment'] = '.true.' + self._confs["moment"] = ".true." - if 'moment_order' in arg_list: + if "moment_order" in arg_list: if self._args.moment_order: - self._confs['moment_order'] = self._args.moment_order + self._confs["moment_order"] = self._args.moment_order - if 'random_displacements' in arg_list: + if "random_displacements" in arg_list: nrand = self._args.random_displacements if nrand: - self._confs['random_displacements'] = nrand + self._confs["random_displacements"] = nrand - if 'random_seed' in arg_list: + if "random_seed" in arg_list: if self._args.random_seed: seed = self._args.random_seed - if (np.issubdtype(type(seed), np.integer) and - seed >= 0 and seed < 2 ** 32): - self._confs['random_seed'] = seed + if ( + np.issubdtype(type(seed), np.integer) + and seed >= 0 + and seed < 2 ** 32 + ): + self._confs["random_seed"] = seed - if 'include_fc' in arg_list: + if "include_fc" in arg_list: if self._args.include_fc: - self._confs['include_fc'] = '.true.' + self._confs["include_fc"] = ".true." - if 'include_fs' in arg_list: + if "include_fs" in arg_list: if self._args.include_fs: - self._confs['include_fs'] = '.true.' + self._confs["include_fs"] = ".true." - if 'include_nac_params' in arg_list: - if self._settings.default['include_nac_params']: + if "include_nac_params" in arg_list: + if self._settings.default["include_nac_params"]: if self._args.include_nac_params is False: - self._confs['include_nac_params'] = '.false.' + self._confs["include_nac_params"] = ".false." else: if self._args.include_nac_params: - self._confs['include_nac_params'] = '.true.' + self._confs["include_nac_params"] = ".true." - if 'include_disp' in arg_list: + if "include_disp" in arg_list: if self._args.include_disp: - self._confs['include_disp'] = '.true.' + self._confs["include_disp"] = ".true." - if 'include_all' in arg_list: + if "include_all" in arg_list: if self._args.include_all: - self._confs['include_all'] = '.true.' + self._confs["include_all"] = ".true." - if 'store_dense_svecs' in arg_list: + if "store_dense_svecs" in arg_list: if self._args.store_dense_svecs: - self._confs['store_dense_svecs'] = '.true.' + self._confs["store_dense_svecs"] = ".true." - if 'lapack_solver' in arg_list: + if "lapack_solver" in arg_list: if self._args.lapack_solver: - self._confs['lapack_solver'] = '.true.' + self._confs["lapack_solver"] = ".true." # Overwrite - if 'is_check_symmetry' in arg_list: + if "is_check_symmetry" in arg_list: if self._args.is_check_symmetry: # Dummy 'dim' setting for sym-check - self._confs['dim'] = '1 1 1' + self._confs["dim"] = "1 1 1" def _parse_conf(self): ConfParser.parse_conf(self) confs = self._confs for conf_key in confs.keys(): - if conf_key == 'band_format': - self.set_parameter('band_format', confs['band_format'].lower()) + if conf_key == "band_format": + self.set_parameter("band_format", confs["band_format"].lower()) - if conf_key == 'band_labels': - labels = confs['band_labels'].split() - self.set_parameter('band_labels', labels) + if conf_key == "band_labels": + labels = confs["band_labels"].split() + self.set_parameter("band_labels", labels) - if conf_key == 'band_connection': - if confs['band_connection'].lower() == '.true.': - self.set_parameter('band_connection', True) - elif confs['band_connection'].lower() == '.false.': - self.set_parameter('band_connection', False) + if conf_key == "band_connection": + if confs["band_connection"].lower() == ".true.": + self.set_parameter("band_connection", True) + elif confs["band_connection"].lower() == ".false.": + self.set_parameter("band_connection", False) - if conf_key == 'legacy_plot': - if confs['legacy_plot'].lower() == '.true.': - self.set_parameter('legacy_plot', True) - elif confs['legacy_plot'].lower() == '.false.': - self.set_parameter('legacy_plot', False) + if conf_key == "legacy_plot": + if confs["legacy_plot"].lower() == ".true.": + self.set_parameter("legacy_plot", True) + elif confs["legacy_plot"].lower() == ".false.": + self.set_parameter("legacy_plot", False) - if conf_key == 'create_force_sets': - if type(confs['create_force_sets']) is str: - fnames = confs['create_force_sets'].split() + if conf_key == "create_force_sets": + if type(confs["create_force_sets"]) is str: + fnames = confs["create_force_sets"].split() else: - fnames = confs['create_force_sets'] - self.set_parameter('create_force_sets', fnames) + fnames = confs["create_force_sets"] + self.set_parameter("create_force_sets", fnames) - if conf_key == 'create_force_sets_zero': - if type(confs['create_force_sets_zero']) is str: - fnames = confs['create_force_sets_zero'].split() + if conf_key == "create_force_sets_zero": + if type(confs["create_force_sets_zero"]) is str: + fnames = confs["create_force_sets_zero"].split() else: - fnames = confs['create_force_sets_zero'] + fnames = confs["create_force_sets_zero"] - self.set_parameter('create_force_sets_zero', fnames) + self.set_parameter("create_force_sets_zero", fnames) - if conf_key == 'create_force_constants': - self.set_parameter('create_force_constants', - confs['create_force_constants']) + if conf_key == "create_force_constants": + self.set_parameter( + "create_force_constants", confs["create_force_constants"] + ) - if conf_key == 'force_constants': - self.set_parameter('force_constants', - confs['force_constants'].lower()) + if conf_key == "force_constants": + self.set_parameter("force_constants", confs["force_constants"].lower()) - if conf_key == 'read_force_constants': - if confs['read_force_constants'].lower() == '.true.': - self.set_parameter('read_force_constants', True) - elif confs['read_force_constants'].lower() == '.false.': - self.set_parameter('read_force_constants', False) + if conf_key == "read_force_constants": + if confs["read_force_constants"].lower() == ".true.": + self.set_parameter("read_force_constants", True) + elif confs["read_force_constants"].lower() == ".false.": + self.set_parameter("read_force_constants", False) - if conf_key == 'write_force_constants': - if confs['write_force_constants'].lower() == '.true.': - self.set_parameter('write_force_constants', True) - elif confs['write_force_constants'].lower() == '.false.': - self.set_parameter('write_force_constants', False) + if conf_key == "write_force_constants": + if confs["write_force_constants"].lower() == ".true.": + self.set_parameter("write_force_constants", True) + elif confs["write_force_constants"].lower() == ".false.": + self.set_parameter("write_force_constants", False) - if conf_key == 'full_force_constants': - if confs['full_force_constants'].lower() == '.true.': - self.set_parameter('is_full_fc', True) - elif confs['full_force_constants'].lower() == '.false.': - self.set_parameter('is_full_fc', False) + if conf_key == "full_force_constants": + if confs["full_force_constants"].lower() == ".true.": + self.set_parameter("is_full_fc", True) + elif confs["full_force_constants"].lower() == ".false.": + self.set_parameter("is_full_fc", False) - if conf_key == 'cutoff_radius': - val = float(confs['cutoff_radius']) - self.set_parameter('cutoff_radius', val) + if conf_key == "cutoff_radius": + val = float(confs["cutoff_radius"]) + self.set_parameter("cutoff_radius", val) - if conf_key == 'writedm': - if confs['writedm'].lower() == '.true.': - self.set_parameter('write_dynamical_matrices', True) - elif confs['writedm'].lower() == '.false.': - self.set_parameter('write_dynamical_matrices', False) + if conf_key == "writedm": + if confs["writedm"].lower() == ".true.": + self.set_parameter("write_dynamical_matrices", True) + elif confs["writedm"].lower() == ".false.": + self.set_parameter("write_dynamical_matrices", False) - if conf_key == 'write_mesh': - if confs['write_mesh'].lower() == '.true.': - self.set_parameter('write_mesh', True) - elif confs['write_mesh'].lower() == '.false.': - self.set_parameter('write_mesh', False) + if conf_key == "write_mesh": + if confs["write_mesh"].lower() == ".true.": + self.set_parameter("write_mesh", True) + elif confs["write_mesh"].lower() == ".false.": + self.set_parameter("write_mesh", False) - if conf_key == 'hdf5': - if confs['hdf5'].lower() == '.true.': - self.set_parameter('hdf5', True) - elif confs['hdf5'].lower() == '.false.': - self.set_parameter('hdf5', False) + if conf_key == "hdf5": + if confs["hdf5"].lower() == ".true.": + self.set_parameter("hdf5", True) + elif confs["hdf5"].lower() == ".false.": + self.set_parameter("hdf5", False) - if conf_key == 'mp_shift': - vals = [fracval(x) for x in confs['mp_shift'].split()] + if conf_key == "mp_shift": + vals = [fracval(x) for x in confs["mp_shift"].split()] if len(vals) < 3: self.setting_error("MP_SHIFT is incorrectly set.") - self.set_parameter('mp_shift', vals[:3]) + self.set_parameter("mp_shift", vals[:3]) - if conf_key == 'mesh_format': - self.set_parameter('mesh_format', confs['mesh_format'].lower()) + if conf_key == "mesh_format": + self.set_parameter("mesh_format", confs["mesh_format"].lower()) - if conf_key == 'qpoints_format': - self.set_parameter('qpoints_format', - confs['qpoints_format'].lower()) + if conf_key == "qpoints_format": + self.set_parameter("qpoints_format", confs["qpoints_format"].lower()) - if conf_key == 'time_reversal_symmetry': - if confs['time_reversal_symmetry'].lower() == '.true.': - self.set_parameter('is_time_reversal_symmetry', True) - elif confs['time_reversal_symmetry'].lower() == '.false.': - self.set_parameter('is_time_reversal_symmetry', False) + if conf_key == "time_reversal_symmetry": + if confs["time_reversal_symmetry"].lower() == ".true.": + self.set_parameter("is_time_reversal_symmetry", True) + elif confs["time_reversal_symmetry"].lower() == ".false.": + self.set_parameter("is_time_reversal_symmetry", False) - if conf_key == 'gamma_center': - if confs['gamma_center'].lower() == '.true.': - self.set_parameter('is_gamma_center', True) - elif confs['gamma_center'].lower() == '.false.': - self.set_parameter('is_gamma_center', False) + if conf_key == "gamma_center": + if confs["gamma_center"].lower() == ".true.": + self.set_parameter("is_gamma_center", True) + elif confs["gamma_center"].lower() == ".false.": + self.set_parameter("is_gamma_center", False) - if conf_key == 'fc_spg_symmetry': - if confs['fc_spg_symmetry'].lower() == '.true.': - self.set_parameter('fc_spg_symmetry', True) - elif confs['fc_spg_symmetry'].lower() == '.false.': - self.set_parameter('fc_spg_symmetry', False) + if conf_key == "fc_spg_symmetry": + if confs["fc_spg_symmetry"].lower() == ".true.": + self.set_parameter("fc_spg_symmetry", True) + elif confs["fc_spg_symmetry"].lower() == ".false.": + self.set_parameter("fc_spg_symmetry", False) - if conf_key == 'readfc_format': - self.set_parameter('readfc_format', - confs['readfc_format'].lower()) + if conf_key == "readfc_format": + self.set_parameter("readfc_format", confs["readfc_format"].lower()) - if conf_key == 'writefc_format': - self.set_parameter('writefc_format', - confs['writefc_format'].lower()) + if conf_key == "writefc_format": + self.set_parameter("writefc_format", confs["writefc_format"].lower()) - if conf_key == 'fc_format': - self.set_parameter('readfc_format', confs['fc_format'].lower()) - self.set_parameter('writefc_format', - confs['fc_format'].lower()) + if conf_key == "fc_format": + self.set_parameter("readfc_format", confs["fc_format"].lower()) + self.set_parameter("writefc_format", confs["fc_format"].lower()) # Animation - if conf_key == 'anime': + if conf_key == "anime": vals = [] - data = confs['anime'].split() + data = confs["anime"].split() if len(data) < 3: self.setting_error("ANIME is incorrectly set.") else: - self.set_parameter('anime', data) + self.set_parameter("anime", data) - if conf_key == 'anime_type': - anime_type = confs['anime_type'].lower() - if anime_type in ('arc', 'v_sim', 'poscar', 'xyz', 'jmol'): - self.set_parameter('anime_type', anime_type) + if conf_key == "anime_type": + anime_type = confs["anime_type"].lower() + if anime_type in ("arc", "v_sim", "poscar", "xyz", "jmol"): + self.set_parameter("anime_type", anime_type) else: - self.setting_error("%s is not available for ANIME_TYPE tag." - % confs['anime_type']) + self.setting_error( + "%s is not available for ANIME_TYPE tag." % confs["anime_type"] + ) # Modulation - if conf_key == 'modulation': - self._parse_conf_modulation(confs['modulation']) + if conf_key == "modulation": + self._parse_conf_modulation(confs["modulation"]) # Character table - if conf_key == 'irreps': - vals = [fracval(x) for x in confs['irreps'].split()] + if conf_key == "irreps": + vals = [fracval(x) for x in confs["irreps"].split()] if len(vals) == 3 or len(vals) == 4: - self.set_parameter('irreps_qpoint', vals) + self.set_parameter("irreps_qpoint", vals) else: self.setting_error("IRREPS is incorrectly set.") - if conf_key == 'show_irreps': - if confs['show_irreps'].lower() == '.true.': - self.set_parameter('show_irreps', True) - elif confs['show_irreps'].lower() == '.false.': - self.set_parameter('show_irreps', False) + if conf_key == "show_irreps": + if confs["show_irreps"].lower() == ".true.": + self.set_parameter("show_irreps", True) + elif confs["show_irreps"].lower() == ".false.": + self.set_parameter("show_irreps", False) - if conf_key == 'little_cogroup': - if confs['little_cogroup'].lower() == '.true.': - self.set_parameter('little_cogroup', True) - elif confs['little_cogroup'].lower() == '.false.': - self.set_parameter('little_cogroup', False) + if conf_key == "little_cogroup": + if confs["little_cogroup"].lower() == ".true.": + self.set_parameter("little_cogroup", True) + elif confs["little_cogroup"].lower() == ".false.": + self.set_parameter("little_cogroup", False) # DOS - if conf_key == 'pdos': - if confs['pdos'].strip().lower() == 'auto': - self.set_parameter('pdos', 'auto') + if conf_key == "pdos": + if confs["pdos"].strip().lower() == "auto": + self.set_parameter("pdos", "auto") else: vals = [] - for index_set in confs['pdos'].split(','): + for index_set in confs["pdos"].split(","): vals.append([int(x) - 1 for x in index_set.split()]) - self.set_parameter('pdos', vals) + self.set_parameter("pdos", vals) - if conf_key == 'xyz_projection': - if confs['xyz_projection'].lower() == '.true.': - self.set_parameter('xyz_projection', True) - elif confs['xyz_projection'].lower() == '.false.': - self.set_parameter('xyz_projection', False) + if conf_key == "xyz_projection": + if confs["xyz_projection"].lower() == ".true.": + self.set_parameter("xyz_projection", True) + elif confs["xyz_projection"].lower() == ".false.": + self.set_parameter("xyz_projection", False) - if conf_key == 'dos': - if confs['dos'].lower() == '.true.': - self.set_parameter('dos', True) - elif confs['dos'].lower() == '.false.': - self.set_parameter('dos', False) + if conf_key == "dos": + if confs["dos"].lower() == ".true.": + self.set_parameter("dos", True) + elif confs["dos"].lower() == ".false.": + self.set_parameter("dos", False) - if conf_key == 'debye_model': - if confs['debye_model'].lower() == '.true.': - self.set_parameter('fits_debye_model', True) - elif confs['debye_model'].lower() == '.false.': - self.set_parameter('fits_debye_model', False) + if conf_key == "debye_model": + if confs["debye_model"].lower() == ".true.": + self.set_parameter("fits_debye_model", True) + elif confs["debye_model"].lower() == ".false.": + self.set_parameter("fits_debye_model", False) - if conf_key == 'dos_range': - vals = [float(x) for x in confs['dos_range'].split()] - self.set_parameter('dos_range', vals) + if conf_key == "dos_range": + vals = [float(x) for x in confs["dos_range"].split()] + self.set_parameter("dos_range", vals) - if conf_key == 'fmax': - self.set_parameter('fmax', float(confs['fmax'])) + if conf_key == "fmax": + self.set_parameter("fmax", float(confs["fmax"])) - if conf_key == 'fmin': - self.set_parameter('fmin', float(confs['fmin'])) + if conf_key == "fmin": + self.set_parameter("fmin", float(confs["fmin"])) # Thermal properties - if conf_key == 'tprop': - if confs['tprop'].lower() == '.true.': - self.set_parameter('tprop', True) - if confs['tprop'].lower() == '.false.': - self.set_parameter('tprop', False) + if conf_key == "tprop": + if confs["tprop"].lower() == ".true.": + self.set_parameter("tprop", True) + if confs["tprop"].lower() == ".false.": + self.set_parameter("tprop", False) # Projected thermal properties - if conf_key == 'ptprop': - if confs['ptprop'].lower() == '.true.': - self.set_parameter('ptprop', True) - elif confs['ptprop'].lower() == '.false.': - self.set_parameter('ptprop', False) + if conf_key == "ptprop": + if confs["ptprop"].lower() == ".true.": + self.set_parameter("ptprop", True) + elif confs["ptprop"].lower() == ".false.": + self.set_parameter("ptprop", False) # Use imaginary frequency as real for thermal property calculation - if conf_key == 'pretend_real': - if confs['pretend_real'].lower() == '.true.': - self.set_parameter('pretend_real', True) - elif confs['pretend_real'].lower() == '.false.': - self.set_parameter('pretend_real', False) + if conf_key == "pretend_real": + if confs["pretend_real"].lower() == ".true.": + self.set_parameter("pretend_real", True) + elif confs["pretend_real"].lower() == ".false.": + self.set_parameter("pretend_real", False) # Thermal displacement - if conf_key == 'tdisp': - if confs['tdisp'].lower() == '.true.': - self.set_parameter('tdisp', True) - elif confs['tdisp'].lower() == '.false.': - self.set_parameter('tdisp', False) + if conf_key == "tdisp": + if confs["tdisp"].lower() == ".true.": + self.set_parameter("tdisp", True) + elif confs["tdisp"].lower() == ".false.": + self.set_parameter("tdisp", False) # Thermal displacement matrices - if conf_key == 'tdispmat': - if confs['tdispmat'].lower() == '.true.': - self.set_parameter('tdispmat', True) - elif confs['tdispmat'].lower() == '.false.': - self.set_parameter('tdispmat', False) + if conf_key == "tdispmat": + if confs["tdispmat"].lower() == ".true.": + self.set_parameter("tdispmat", True) + elif confs["tdispmat"].lower() == ".false.": + self.set_parameter("tdispmat", False) # Write thermal displacement matrices to cif file, # for which the temperature to execute is stored. - if conf_key == 'tdispmat_cif': - self.set_parameter('tdispmat_cif', float(confs['tdispmat_cif'])) + if conf_key == "tdispmat_cif": + self.set_parameter("tdispmat_cif", float(confs["tdispmat_cif"])) # Thermal distance - if conf_key == 'tdistance': + if conf_key == "tdistance": atom_pairs = [] - for atoms in confs['tdistance'].split(','): + for atoms in confs["tdistance"].split(","): pair = [int(x) - 1 for x in atoms.split()] if len(pair) == 2: atom_pairs.append(pair) else: - self.setting_error( - "TDISTANCE is incorrectly specified.") + self.setting_error("TDISTANCE is incorrectly specified.") if len(atom_pairs) > 0: - self.set_parameter('tdistance', atom_pairs) + self.set_parameter("tdistance", atom_pairs) # Projection direction used for thermal displacements and PDOS - if conf_key == 'projection_direction': - vals = [float(x) for x in confs['projection_direction'].split()] + if conf_key == "projection_direction": + vals = [float(x) for x in confs["projection_direction"].split()] if len(vals) < 3: self.setting_error( - "PROJECTION_DIRECTION (--pd) is incorrectly specified.") + "PROJECTION_DIRECTION (--pd) is incorrectly specified." + ) else: - self.set_parameter('projection_direction', vals) + self.set_parameter("projection_direction", vals) # Group velocity - if conf_key == 'group_velocity': - if confs['group_velocity'].lower() == '.true.': - self.set_parameter('is_group_velocity', True) - elif confs['group_velocity'].lower() == '.false.': - self.set_parameter('is_group_velocity', False) + if conf_key == "group_velocity": + if confs["group_velocity"].lower() == ".true.": + self.set_parameter("is_group_velocity", True) + elif confs["group_velocity"].lower() == ".false.": + self.set_parameter("is_group_velocity", False) # Moment of phonon states distribution - if conf_key == 'moment': - if confs['moment'].lower() == '.true.': - self.set_parameter('moment', True) - elif confs['moment'].lower() == '.false.': - self.set_parameter('moment', False) + if conf_key == "moment": + if confs["moment"].lower() == ".true.": + self.set_parameter("moment", True) + elif confs["moment"].lower() == ".false.": + self.set_parameter("moment", False) - if conf_key == 'moment_order': - self.set_parameter('moment_order', int(confs['moment_order'])) + if conf_key == "moment_order": + self.set_parameter("moment_order", int(confs["moment_order"])) # Number of supercells with random displacements - if conf_key == 'random_displacements': - self.set_parameter('random_displacements', - int(confs['random_displacements'])) + if conf_key == "random_displacements": + self.set_parameter( + "random_displacements", int(confs["random_displacements"]) + ) - if conf_key == 'random_seed': - self.set_parameter('random_seed', int(confs['random_seed'])) + if conf_key == "random_seed": + self.set_parameter("random_seed", int(confs["random_seed"])) # Use Lapack solver via Lapacke - if conf_key == 'lapack_solver': - if confs['lapack_solver'].lower() == '.true.': - self.set_parameter('lapack_solver', True) - elif confs['lapack_solver'].lower() == '.false.': - self.set_parameter('lapack_solver', False) + if conf_key == "lapack_solver": + if confs["lapack_solver"].lower() == ".true.": + self.set_parameter("lapack_solver", True) + elif confs["lapack_solver"].lower() == ".false.": + self.set_parameter("lapack_solver", False) # Select yaml summary contents - if conf_key == 'save_params': - if confs['save_params'].lower() == '.true.': - self.set_parameter('save_params', True) - elif confs['save_params'].lower() == '.false.': - self.set_parameter('save_params', False) + if conf_key == "save_params": + if confs["save_params"].lower() == ".true.": + self.set_parameter("save_params", True) + elif confs["save_params"].lower() == ".false.": + self.set_parameter("save_params", False) - if conf_key == 'include_fc': - if confs['include_fc'].lower() == '.true.': - self.set_parameter('include_fc', True) - elif confs['include_fc'].lower() == '.false.': - self.set_parameter('include_fc', False) + if conf_key == "include_fc": + if confs["include_fc"].lower() == ".true.": + self.set_parameter("include_fc", True) + elif confs["include_fc"].lower() == ".false.": + self.set_parameter("include_fc", False) - if conf_key == 'include_fs': - if confs['include_fs'].lower() == '.true.': - self.set_parameter('include_fs', True) - elif confs['include_fs'].lower() == '.false.': - self.set_parameter('include_fs', False) + if conf_key == "include_fs": + if confs["include_fs"].lower() == ".true.": + self.set_parameter("include_fs", True) + elif confs["include_fs"].lower() == ".false.": + self.set_parameter("include_fs", False) - if conf_key in ('include_born', 'include_nac_params'): - if confs[conf_key].lower() == '.true.': - self.set_parameter('include_nac_params', True) - elif confs[conf_key].lower() == '.false.': - self.set_parameter('include_nac_params', False) + if conf_key in ("include_born", "include_nac_params"): + if confs[conf_key].lower() == ".true.": + self.set_parameter("include_nac_params", True) + elif confs[conf_key].lower() == ".false.": + self.set_parameter("include_nac_params", False) - if conf_key == 'include_disp': - if confs['include_disp'].lower() == '.true.': - self.set_parameter('include_disp', True) - elif confs['include_disp'].lower() == '.false.': - self.set_parameter('include_disp', False) + if conf_key == "include_disp": + if confs["include_disp"].lower() == ".true.": + self.set_parameter("include_disp", True) + elif confs["include_disp"].lower() == ".false.": + self.set_parameter("include_disp", False) - if conf_key == 'include_all': - if confs['include_all'].lower() == '.true.': - self.set_parameter('include_all', True) - elif confs['include_all'].lower() == '.false.': - self.set_parameter('include_all', False) + if conf_key == "include_all": + if confs["include_all"].lower() == ".true.": + self.set_parameter("include_all", True) + elif confs["include_all"].lower() == ".false.": + self.set_parameter("include_all", False) # Pair shortest vectors in supercell are stored in dense format. - if conf_key == 'store_dense_svecs': - if confs['store_dense_svecs'].lower() == '.true.': - self.set_parameter('store_dense_svecs', True) + if conf_key == "store_dense_svecs": + if confs["store_dense_svecs"].lower() == ".true.": + self.set_parameter("store_dense_svecs", True) def _parse_conf_modulation(self, conf_modulation): modulation = {} - modulation['dimension'] = [1, 1, 1] - modulation['order'] = None - mod_list = conf_modulation.split(',') + modulation["dimension"] = [1, 1, 1] + modulation["order"] = None + mod_list = conf_modulation.split(",") header = mod_list[0].split() if len(header) > 2 and len(mod_list) > 1: if len(header) > 8: dimension = [int(x) for x in header[:9]] - modulation['dimension'] = dimension + modulation["dimension"] = dimension if len(header) > 11: delta_q = [float(x) for x in header[9:12]] - modulation['delta_q'] = delta_q + modulation["delta_q"] = delta_q if len(header) == 13: - modulation['order'] = int(header[12]) + modulation["order"] = int(header[12]) else: dimension = [int(x) for x in header[:3]] - modulation['dimension'] = dimension + modulation["dimension"] = dimension if len(header) > 3: delta_q = [float(x) for x in header[3:6]] - modulation['delta_q'] = delta_q + modulation["delta_q"] = delta_q if len(header) == 7: - modulation['order'] = int(header[6]) + modulation["order"] = int(header[6]) vals = [] for phonon_mode in mod_list[1:]: @@ -1939,18 +2085,19 @@ class PhonopyConfParser(ConfParser): if len(mode_conf) == 4: vals.append([q, int(mode_conf[3]) - 1, 1.0, 0]) elif len(mode_conf) == 5: - vals.append([q, - int(mode_conf[3]) - 1, - float(mode_conf[4]), - 0]) + vals.append([q, int(mode_conf[3]) - 1, float(mode_conf[4]), 0]) else: - vals.append([q, - int(mode_conf[3]) - 1, - float(mode_conf[4]), - float(mode_conf[5])]) + vals.append( + [ + q, + int(mode_conf[3]) - 1, + float(mode_conf[4]), + float(mode_conf[5]), + ] + ) - modulation['modulations'] = vals - self.set_parameter('modulation', modulation) + modulation["modulations"] = vals + self.set_parameter("modulation", modulation) else: self.setting_error("MODULATION tag is wrongly set.") @@ -1959,183 +2106,178 @@ class PhonopyConfParser(ConfParser): params = self._parameters # Create FORCE_SETS - if 'create_force_sets' in params: - self._settings.set_create_force_sets(params['create_force_sets']) + if "create_force_sets" in params: + self._settings.set_create_force_sets(params["create_force_sets"]) - if 'create_force_sets_zero' in params: - self._settings.set_create_force_sets_zero( - params['create_force_sets_zero']) + if "create_force_sets_zero" in params: + self._settings.set_create_force_sets_zero(params["create_force_sets_zero"]) - if 'create_force_constants' in params: - self._settings.set_create_force_constants( - params['create_force_constants']) + if "create_force_constants" in params: + self._settings.set_create_force_constants(params["create_force_constants"]) # Is force constants written or read? - if 'force_constants' in params: - if params['force_constants'] == 'write': + if "force_constants" in params: + if params["force_constants"] == "write": self._settings.set_write_force_constants(True) - elif params['force_constants'] == 'read': + elif params["force_constants"] == "read": self._settings.set_read_force_constants(True) - if 'read_force_constants' in params: - self._settings.set_read_force_constants( - params['read_force_constants']) + if "read_force_constants" in params: + self._settings.set_read_force_constants(params["read_force_constants"]) - if 'write_force_constants' in params: - self._settings.set_write_force_constants( - params['write_force_constants']) + if "write_force_constants" in params: + self._settings.set_write_force_constants(params["write_force_constants"]) - if 'is_full_fc' in params: - self._settings.set_is_full_fc(params['is_full_fc']) + if "is_full_fc" in params: + self._settings.set_is_full_fc(params["is_full_fc"]) # Enforce space group symmetyr to force constants? - if 'fc_spg_symmetry' in params: - self._settings.set_fc_spg_symmetry(params['fc_spg_symmetry']) + if "fc_spg_symmetry" in params: + self._settings.set_fc_spg_symmetry(params["fc_spg_symmetry"]) - if 'readfc_format' in params: - self._settings.set_readfc_format(params['readfc_format']) + if "readfc_format" in params: + self._settings.set_readfc_format(params["readfc_format"]) - if 'writefc_format' in params: - self._settings.set_writefc_format(params['writefc_format']) + if "writefc_format" in params: + self._settings.set_writefc_format(params["writefc_format"]) # Use hdf5? - if 'hdf5' in params: - self._settings.set_is_hdf5(params['hdf5']) + if "hdf5" in params: + self._settings.set_is_hdf5(params["hdf5"]) # Cutoff radius of force constants - if 'cutoff_radius' in params: - self._settings.set_cutoff_radius(params['cutoff_radius']) + if "cutoff_radius" in params: + self._settings.set_cutoff_radius(params["cutoff_radius"]) # Mesh - if 'mesh_numbers' in params: - self._settings.set_run_mode('mesh') - self._settings.set_mesh_numbers(params['mesh_numbers']) - if 'mp_shift' in params: - self._settings.set_mesh_shift(params['mp_shift']) - if 'is_time_reversal_symmetry' in params: + if "mesh_numbers" in params: + self._settings.set_run_mode("mesh") + self._settings.set_mesh_numbers(params["mesh_numbers"]) + if "mp_shift" in params: + self._settings.set_mesh_shift(params["mp_shift"]) + if "is_time_reversal_symmetry" in params: self._settings.set_is_time_reversal_symmetry( - params['is_time_reversal_symmetry']) - if 'is_mesh_symmetry' in params: - self._settings.set_is_mesh_symmetry(params['is_mesh_symmetry']) - if 'is_gamma_center' in params: - self._settings.set_is_gamma_center(params['is_gamma_center']) - if 'mesh_format' in params: - self._settings.set_mesh_format(params['mesh_format']) + params["is_time_reversal_symmetry"] + ) + if "is_mesh_symmetry" in params: + self._settings.set_is_mesh_symmetry(params["is_mesh_symmetry"]) + if "is_gamma_center" in params: + self._settings.set_is_gamma_center(params["is_gamma_center"]) + if "mesh_format" in params: + self._settings.set_mesh_format(params["mesh_format"]) # band mode - if 'band_paths' in params: - self._settings.set_run_mode('band') - if 'band_format' in params: - self._settings.set_band_format(params['band_format']) - if 'band_labels' in params: - self._settings.set_band_labels(params['band_labels']) - if 'band_connection' in params: - self._settings.set_is_band_connection(params['band_connection']) - if 'legacy_plot' in params: - self._settings.set_is_legacy_plot(params['legacy_plot']) + if "band_paths" in params: + self._settings.set_run_mode("band") + if "band_format" in params: + self._settings.set_band_format(params["band_format"]) + if "band_labels" in params: + self._settings.set_band_labels(params["band_labels"]) + if "band_connection" in params: + self._settings.set_is_band_connection(params["band_connection"]) + if "legacy_plot" in params: + self._settings.set_is_legacy_plot(params["legacy_plot"]) # Q-points mode - if 'qpoints' in params or 'read_qpoints' in params: - self._settings.set_run_mode('qpoints') - if self._settings.run_mode == 'qpoints': - if 'qpoints_format' in params: - self._settings.set_qpoints_format(params['qpoints_format']) + if "qpoints" in params or "read_qpoints" in params: + self._settings.set_run_mode("qpoints") + if self._settings.run_mode == "qpoints": + if "qpoints_format" in params: + self._settings.set_qpoints_format(params["qpoints_format"]) # Whether write out dynamical matrices or not - if 'write_dynamical_matrices' in params: + if "write_dynamical_matrices" in params: self._settings.set_write_dynamical_matrices( - params['write_dynamical_matrices']) + params["write_dynamical_matrices"] + ) # Whether write out mesh.yaml or mesh.hdf5 - if 'write_mesh' in params: - self._settings.set_write_mesh(params['write_mesh']) + if "write_mesh" in params: + self._settings.set_write_mesh(params["write_mesh"]) # Anime mode - if 'anime_type' in params: - self._settings.set_anime_type(params['anime_type']) + if "anime_type" in params: + self._settings.set_anime_type(params["anime_type"]) - if 'anime' in params: - self._settings.set_run_mode('anime') + if "anime" in params: + self._settings.set_run_mode("anime") anime_type = self._settings.anime_type - if anime_type == 'v_sim': - qpoints = [fracval(x) for x in params['anime'][0:3]] + if anime_type == "v_sim": + qpoints = [fracval(x) for x in params["anime"][0:3]] self._settings.set_anime_qpoint(qpoints) - if len(params['anime']) > 3: - self._settings.set_anime_amplitude(float(params['anime'][3])) + if len(params["anime"]) > 3: + self._settings.set_anime_amplitude(float(params["anime"][3])) else: - self._settings.set_anime_band_index(int(params['anime'][0])) - self._settings.set_anime_amplitude(float(params['anime'][1])) - self._settings.set_anime_division(int(params['anime'][2])) - if len(params['anime']) == 6: + self._settings.set_anime_band_index(int(params["anime"][0])) + self._settings.set_anime_amplitude(float(params["anime"][1])) + self._settings.set_anime_division(int(params["anime"][2])) + if len(params["anime"]) == 6: self._settings.set_anime_shift( - [fracval(x) for x in params['anime'][3:6]]) + [fracval(x) for x in params["anime"][3:6]] + ) # Modulation mode - if 'modulation' in params: - self._settings.set_run_mode('modulation') - self._settings.set_modulation(params['modulation']) + if "modulation" in params: + self._settings.set_run_mode("modulation") + self._settings.set_modulation(params["modulation"]) # Character table mode - if 'irreps_qpoint' in params: - self._settings.set_run_mode('irreps') - self._settings.set_irreps_q_point( - params['irreps_qpoint'][:3]) - if len(params['irreps_qpoint']) == 4: - self._settings.set_irreps_tolerance(params['irreps_qpoint'][3]) - if 'show_irreps' in params: - self._settings.set_show_irreps(params['show_irreps']) - if 'little_cogroup' in params: - self._settings.set_is_little_cogroup(params['little_cogroup']) + if "irreps_qpoint" in params: + self._settings.set_run_mode("irreps") + self._settings.set_irreps_q_point(params["irreps_qpoint"][:3]) + if len(params["irreps_qpoint"]) == 4: + self._settings.set_irreps_tolerance(params["irreps_qpoint"][3]) + if "show_irreps" in params: + self._settings.set_show_irreps(params["show_irreps"]) + if "little_cogroup" in params: + self._settings.set_is_little_cogroup(params["little_cogroup"]) # DOS - if 'dos_range' in params: - fmin = params['dos_range'][0] - fmax = params['dos_range'][1] - fpitch = params['dos_range'][2] + if "dos_range" in params: + fmin = params["dos_range"][0] + fmax = params["dos_range"][1] + fpitch = params["dos_range"][2] self._settings.set_min_frequency(fmin) self._settings.set_max_frequency(fmax) self._settings.set_frequency_pitch(fpitch) - if 'dos' in params: - self._settings.set_is_dos_mode(params['dos']) + if "dos" in params: + self._settings.set_is_dos_mode(params["dos"]) - if 'fits_debye_model' in params: - self._settings.set_fits_Debye_model(params['fits_debye_model']) + if "fits_debye_model" in params: + self._settings.set_fits_Debye_model(params["fits_debye_model"]) - if 'fmax' in params: - self._settings.set_max_frequency(params['fmax']) + if "fmax" in params: + self._settings.set_max_frequency(params["fmax"]) - if 'fmin' in params: - self._settings.set_min_frequency(params['fmin']) + if "fmin" in params: + self._settings.set_min_frequency(params["fmin"]) # Project PDOS x, y, z directions in Cartesian coordinates - if 'xyz_projection' in params: - self._settings.set_xyz_projection(params['xyz_projection']) - if ('pdos' not in params and - self._settings.pdos_indices is None): - self.set_parameter('pdos', []) + if "xyz_projection" in params: + self._settings.set_xyz_projection(params["xyz_projection"]) + if "pdos" not in params and self._settings.pdos_indices is None: + self.set_parameter("pdos", []) - if 'pdos' in params: - self._settings.set_pdos_indices(params['pdos']) + if "pdos" in params: + self._settings.set_pdos_indices(params["pdos"]) self._settings.set_is_eigenvectors(True) self._settings.set_is_mesh_symmetry(False) - if ('projection_direction' in params and - not self._settings.xyz_projection): - self._settings.set_projection_direction( - params['projection_direction']) + if "projection_direction" in params and not self._settings.xyz_projection: + self._settings.set_projection_direction(params["projection_direction"]) self._settings.set_is_eigenvectors(True) self._settings.set_is_mesh_symmetry(False) # Thermal properties - if 'tprop' in params: - self._settings.set_is_thermal_properties(params['tprop']) + if "tprop" in params: + self._settings.set_is_thermal_properties(params["tprop"]) # Exclusive conditions self._settings.set_is_thermal_displacements(False) self._settings.set_is_thermal_displacement_matrices(False) self._settings.set_is_thermal_distances(False) # Projected thermal properties - if 'ptprop' in params and params['ptprop']: + if "ptprop" in params and params["ptprop"]: self._settings.set_is_thermal_properties(True) self._settings.set_is_projected_thermal_properties(True) self._settings.set_is_eigenvectors(True) @@ -2146,11 +2288,11 @@ class PhonopyConfParser(ConfParser): self._settings.set_is_thermal_distances(False) # Use imaginary frequency as real for thermal property calculation - if 'pretend_real' in params: - self._settings.set_pretend_real(params['pretend_real']) + if "pretend_real" in params: + self._settings.set_pretend_real(params["pretend_real"]) # Thermal displacements - if 'tdisp' in params and params['tdisp']: + if "tdisp" in params and params["tdisp"]: self._settings.set_is_thermal_displacements(True) self._settings.set_is_eigenvectors(True) self._settings.set_is_mesh_symmetry(False) @@ -2160,8 +2302,7 @@ class PhonopyConfParser(ConfParser): self._settings.set_is_thermal_distances(True) # Thermal displacement matrices - if ('tdispmat' in params and params['tdispmat'] or - 'tdispmat_cif' in params): + if "tdispmat" in params and params["tdispmat"] or "tdispmat_cif" in params: self._settings.set_is_thermal_displacement_matrices(True) self._settings.set_is_eigenvectors(True) self._settings.set_is_mesh_symmetry(False) @@ -2172,81 +2313,81 @@ class PhonopyConfParser(ConfParser): # Temperature used to calculate thermal displacement matrix # to write aniso_U to cif - if 'tdispmat_cif' in params: + if "tdispmat_cif" in params: self._settings.set_thermal_displacement_matrix_temperature( - params['tdispmat_cif']) + params["tdispmat_cif"] + ) # Thermal distances - if 'tdistance' in params: + if "tdistance" in params: self._settings.set_is_thermal_distances(True) self._settings.set_is_eigenvectors(True) self._settings.set_is_mesh_symmetry(False) - self._settings.set_thermal_atom_pairs(params['tdistance']) + self._settings.set_thermal_atom_pairs(params["tdistance"]) # Exclusive conditions self._settings.set_is_thermal_properties(False) self._settings.set_is_thermal_displacements(False) self._settings.set_is_thermal_displacement_matrices(False) # Group velocity - if 'is_group_velocity' in params: - self._settings.set_is_group_velocity(params['is_group_velocity']) + if "is_group_velocity" in params: + self._settings.set_is_group_velocity(params["is_group_velocity"]) # Moment mode - if 'moment' in params: - self._settings.set_is_moment(params['moment']) + if "moment" in params: + self._settings.set_is_moment(params["moment"]) self._settings.set_is_eigenvectors(True) self._settings.set_is_mesh_symmetry(False) if self._settings.is_moment: - if 'moment_order' in params: - self._settings.set_moment_order(params['moment_order']) + if "moment_order" in params: + self._settings.set_moment_order(params["moment_order"]) # Number of supercells with random displacements - if 'random_displacements' in params: - self._settings.set_random_displacements( - params['random_displacements']) + if "random_displacements" in params: + self._settings.set_random_displacements(params["random_displacements"]) - if 'random_seed' in params: - self._settings.set_random_seed(params['random_seed']) + if "random_seed" in params: + self._settings.set_random_seed(params["random_seed"]) # Use Lapack solver via Lapacke - if 'lapack_solver' in params: - self._settings.set_lapack_solver(params['lapack_solver']) + if "lapack_solver" in params: + self._settings.set_lapack_solver(params["lapack_solver"]) # Select yaml summary contents - if 'save_params' in params: - self._settings.set_save_params(params['save_params']) + if "save_params" in params: + self._settings.set_save_params(params["save_params"]) - if 'include_fc' in params: - self._settings.set_include_force_constants(params['include_fc']) + if "include_fc" in params: + self._settings.set_include_force_constants(params["include_fc"]) - if 'include_fs' in params: - self._settings.set_include_force_sets(params['include_fs']) + if "include_fs" in params: + self._settings.set_include_force_sets(params["include_fs"]) - if 'include_nac_params' in params: - self._settings.set_include_nac_params(params['include_nac_params']) + if "include_nac_params" in params: + self._settings.set_include_nac_params(params["include_nac_params"]) - if 'include_disp' in params: - self._settings.set_include_displacements(params['include_disp']) + if "include_disp" in params: + self._settings.set_include_displacements(params["include_disp"]) - if 'include_all' in params: + if "include_all" in params: self._settings.set_include_force_constants(True) self._settings.set_include_force_sets(True) self._settings.set_include_nac_params(True) self._settings.set_include_displacements(True) # Pair shortest vectors in supercell are stored in dense format. - if 'store_dense_svecs' in params: - self._settings.set_store_dense_svecs(params['store_dense_svecs']) + if "store_dense_svecs" in params: + self._settings.set_store_dense_svecs(params["store_dense_svecs"]) # *********************************************************** # This has to come last in this method to overwrite run_mode. # *********************************************************** - if 'pdos' in params and params['pdos'] == 'auto': - if 'band_paths' in params: - self._settings.set_run_mode('band_mesh') + if "pdos" in params and params["pdos"] == "auto": + if "band_paths" in params: + self._settings.set_run_mode("band_mesh") else: - self._settings.set_run_mode('mesh') + self._settings.set_run_mode("mesh") - if 'mesh_numbers' in params and 'band_paths' in params: - self._settings.set_run_mode('band_mesh') + if "mesh_numbers" in params and "band_paths" in params: + self._settings.set_run_mode("band_mesh") diff --git a/phonopy/cui/show_symmetry.py b/phonopy/cui/show_symmetry.py index e4a9c9a2..3502ca2d 100644 --- a/phonopy/cui/show_symmetry.py +++ b/phonopy/cui/show_symmetry.py @@ -1,3 +1,4 @@ +"""Show symmetry information invoked by --symmetry command option.""" # Copyright (C) 2011 Atsushi Togo # All rights reserved. # @@ -35,50 +36,56 @@ import numpy as np import spglib from spglib import get_pointgroup + +from phonopy import Phonopy from phonopy.interface.calculator import ( - write_crystal_structure, get_default_cell_filename) + get_default_cell_filename, + write_crystal_structure, +) from phonopy.structure.atoms import PhonopyAtoms -from phonopy.structure.cells import guess_primitive_matrix, get_primitive +from phonopy.structure.cells import get_primitive, guess_primitive_matrix -def check_symmetry(phonon, optional_structure_info): +def check_symmetry(phonon: Phonopy, optional_structure_info): + """Show symmetry information and write refined crystals to files.""" # Assumed that primitive cell is the cell that user is interested in. - print(_get_symmetry_yaml(phonon.primitive, - phonon.primitive_symmetry, - phonon.version)) + print( + _get_symmetry_yaml(phonon.primitive, phonon.primitive_symmetry, phonon.version) + ) if phonon.unitcell.magnetic_moments is None: base_fname = get_default_cell_filename(phonon.calculator) symprec = phonon.primitive_symmetry.get_symmetry_tolerance() - (bravais_lattice, - bravais_pos, - bravais_numbers) = spglib.refine_cell(phonon.primitive, symprec) - bravais = PhonopyAtoms(numbers=bravais_numbers, - scaled_positions=bravais_pos, - cell=bravais_lattice) - filename = 'B' + base_fname - print("# Symmetrized conventional unit cell is written into %s." - % filename) + (bravais_lattice, bravais_pos, bravais_numbers) = spglib.refine_cell( + phonon.primitive, symprec + ) + bravais = PhonopyAtoms( + numbers=bravais_numbers, scaled_positions=bravais_pos, cell=bravais_lattice + ) + filename = "B" + base_fname + print("# Symmetrized conventional unit cell is written into %s." % filename) trans_mat = guess_primitive_matrix(bravais, symprec=symprec) primitive = get_primitive(bravais, trans_mat, symprec=symprec) write_crystal_structure( filename, bravais, interface_mode=phonon.calculator, - optional_structure_info=optional_structure_info) + optional_structure_info=optional_structure_info, + ) - filename = 'P' + base_fname + filename = "P" + base_fname print("# Symmetrized primitive is written into %s." % filename) write_crystal_structure( filename, primitive, interface_mode=phonon.calculator, - optional_structure_info=optional_structure_info) + optional_structure_info=optional_structure_info, + ) def _get_symmetry_yaml(cell, symmetry, phonopy_version=None): - rotations = symmetry.get_symmetry_operations()['rotations'] - translations = symmetry.get_symmetry_operations()['translations'] + rotations = symmetry.get_symmetry_operations()["rotations"] + translations = symmetry.get_symmetry_operations()["translations"] atom_sets = symmetry.get_map_atoms() independent_atoms = symmetry.get_independent_atoms() @@ -91,7 +98,7 @@ def _get_symmetry_yaml(cell, symmetry, phonopy_version=None): if cell.get_magnetic_moments() is None: spg_symbol, spg_number = symmetry.get_international_table().split() - spg_number = int(spg_number.replace('(', '').replace(')', '')) + spg_number = int(spg_number.replace("(", "").replace(")", "")) lines.append("space_group_type: '%s'" % spg_symbol) lines.append("space_group_number: %d" % spg_number) lines.append("point_group_type: '%s'" % symmetry.get_pointgroup()) diff --git a/phonopy/file_IO.py b/phonopy/file_IO.py index f911a73a..3aec25ed 100644 --- a/phonopy/file_IO.py +++ b/phonopy/file_IO.py @@ -1,3 +1,4 @@ +"""File I/O related routines.""" # Copyright (C) 2011 Atsushi Togo # All rights reserved. # @@ -33,58 +34,60 @@ # POSSIBILITY OF SUCH DAMAGE. import sys -try: - from StringIO import StringIO -except ImportError: - from io import StringIO -import numpy as np +from io import StringIO +import numpy as np import yaml + try: from yaml import CLoader as Loader except ImportError: from yaml import Loader -from phonopy.structure.atoms import PhonopyAtoms from phonopy.cui.settings import fracval +from phonopy.harmonic.force_constants import similarity_transformation +from phonopy.structure.atoms import PhonopyAtoms from phonopy.structure.dataset import get_displacements_and_forces from phonopy.structure.symmetry import Symmetry, elaborate_borns_and_epsilon -from phonopy.harmonic.force_constants import similarity_transformation # # FORCE_SETS # -def write_FORCE_SETS(dataset, filename='FORCE_SETS'): +def write_FORCE_SETS(dataset, filename="FORCE_SETS"): + """Write FORCE_SETS from dataset. + + See more detail in ``get_FORCE_SETS_lines``. + + """ lines = get_FORCE_SETS_lines(dataset) - with open(filename, 'w') as w: + with open(filename, "w") as w: w.write("\n".join(lines)) w.write("\n") def get_FORCE_SETS_lines(dataset, forces=None): - """Generate FORCE_SETS string + """Generate FORCE_SETS string. See the format of dataset in the docstring of - Phonopy.set_displacement_dataset. Optionally, sets of forces of supercells + Phonopy.dataset. Optionally, sets of forces of supercells can be given. In this case, these forces are unnecessary to be stored in the dataset. """ - - if 'first_atoms' in dataset: + if "first_atoms" in dataset: return _get_FORCE_SETS_lines_type1(dataset, forces=forces) - elif 'displacements' in dataset: + elif "displacements" in dataset: if forces is not None: - dataset['forces'] = forces + dataset["forces"] = forces return _get_FORCE_SETS_lines_type2(dataset) def _get_FORCE_SETS_lines_type1(dataset, forces=None): - num_atom = dataset['natom'] - displacements = dataset['first_atoms'] + num_atom = dataset["natom"] + displacements = dataset["first_atoms"] if forces is None: - _forces = [x['forces'] for x in dataset['first_atoms']] + _forces = [x["forces"] for x in dataset["first_atoms"]] else: _forces = forces @@ -93,8 +96,8 @@ def _get_FORCE_SETS_lines_type1(dataset, forces=None): lines.append("%-5d" % len(displacements)) for count, disp in enumerate(displacements): lines.append("") - lines.append("%-5d" % (disp['number'] + 1)) - lines.append("%20.16f %20.16f %20.16f" % tuple(disp['displacement'])) + lines.append("%-5d" % (disp["number"] + 1)) + lines.append("%20.16f %20.16f %20.16f" % tuple(disp["displacement"])) for f in _forces[count]: lines.append("%15.10f %15.10f %15.10f" % tuple(f)) @@ -103,68 +106,59 @@ def _get_FORCE_SETS_lines_type1(dataset, forces=None): def _get_FORCE_SETS_lines_type2(dataset): lines = [] - for displacements, forces in zip(dataset['displacements'], - dataset['forces']): + for displacements, forces in zip(dataset["displacements"], dataset["forces"]): for d, f in zip(displacements, forces): lines.append(("%15.8f" * 6) % (tuple(d) + tuple(f))) return lines -def parse_FORCE_SETS(natom=None, - is_translational_invariance=False, - filename="FORCE_SETS", - to_type2=False): - """ +def parse_FORCE_SETS(natom=None, filename="FORCE_SETS", to_type2=False): + """Parse FORCE_SETS from file. to_type2 : bool dataset of type2 is returned when True. - """ + Returns + ------- + dataset : dict + Displacement dataset. See Phonopy.dataset. - with open(filename, 'r') as f: + """ + with open(filename, "r") as f: return _get_dataset( f, natom=natom, - is_translational_invariance=is_translational_invariance, - to_type2=to_type2) + to_type2=to_type2, + ) -def parse_FORCE_SETS_from_strings(strings, - natom=None, - is_translational_invariance=False, - to_type2=False): - return _get_dataset( - StringIO(strings), - natom=natom, - is_translational_invariance=is_translational_invariance, - to_type2=to_type2) +def parse_FORCE_SETS_from_strings(strings, natom=None, to_type2=False): + """Parse FORCE_SETS from strings.""" + return _get_dataset(StringIO(strings), natom=natom, to_type2=to_type2) -def _get_dataset(f, - natom=None, - is_translational_invariance=False, - to_type2=False): +def _get_dataset(f, natom=None, to_type2=False): first_line_ary = _get_line_ignore_blank(f).split() f.seek(0) if len(first_line_ary) == 1: if natom is None or int(first_line_ary[0]) == natom: - dataset = _get_dataset_type1(f, is_translational_invariance) + dataset = _get_dataset_type1(f) else: msg = "Number of forces is not consistent with supercell setting." raise RuntimeError(msg) if to_type2: disps, forces = get_displacements_and_forces(dataset) - return {'displacements': disps, 'forces': forces} + return {"displacements": disps, "forces": forces} else: return dataset elif len(first_line_ary) == 6: - return _get_dataset_type2(f, natom) + return get_dataset_type2(f, natom) -def _get_dataset_type1(f, is_translational_invariance): +def _get_dataset_type1(f): set_of_forces = [] num_atom = int(_get_line_ignore_blank(f)) num_displacements = int(_get_line_ignore_blank(f)) @@ -178,28 +172,22 @@ def _get_dataset_type1(f, is_translational_invariance): for j in range(num_atom): line = _get_line_ignore_blank(f).split() forces_tmp.append(np.array([float(x) for x in line])) - forces_tmp = np.array(forces_tmp, dtype='double') - - if is_translational_invariance: - forces_tmp -= np.sum(forces_tmp, axis=0) / len(forces_tmp) - - forces = {'number': atom_number - 1, - 'displacement': displacement, - 'forces': forces_tmp} + forces_tmp = np.array(forces_tmp, dtype="double") + forces = { + "number": atom_number - 1, + "displacement": displacement, + "forces": forces_tmp, + } set_of_forces.append(forces) - dataset = {'natom': num_atom, - 'first_atoms': set_of_forces} + dataset = {"natom": num_atom, "first_atoms": set_of_forces} return dataset def get_dataset_type2(f, natom): - return _get_dataset_type2(f, natom) - - -def _get_dataset_type2(f, natom): - data = np.loadtxt(f, dtype='double') + """Parse type2 FORCE_SETS text and return dataset.""" + data = np.loadtxt(f, dtype="double") if data.shape[1] != 6 or (natom and data.shape[0] % natom != 0): msg = "Data shape of forces and displacements is incorrect." raise RuntimeError(msg) @@ -210,27 +198,60 @@ def _get_dataset_type2(f, natom): else: displacements = data[:, :3] forces = data[:, 3:] - dataset = {'displacements': - np.array(displacements, dtype='double', order='C'), - 'forces': np.array(forces, dtype='double', order='C')} + dataset = { + "displacements": np.array(displacements, dtype="double", order="C"), + "forces": np.array(forces, dtype="double", order="C"), + } return dataset def _get_line_ignore_blank(f): line = f.readline().strip() - if line == '': + if line == "": line = _get_line_ignore_blank(f) return line def collect_forces(f, num_atom, hook, force_pos, word=None): + """General function to collect forces from lines of a text file. + + Parameters + ---------- + f : + Text file pointer such as that returned by ``open(filename)``. + num_atom : int + Number of atoms in cell. Quit parsing when number of forces reaches this + number. + hook : str + When this word is found at a line, parsing will start from the next line. + force_pos : list + Positions of force values in `line.split()`. + word : str, optional + Lines containing this word is only parsed. Default is None. + + Example + ------- + The following is the abinit output. + + ... + cartesian forces (hartree/bohr) at end: + 1 -0.00093686935947 -0.00000000000000 -0.00000000000000 + 2 0.00015427277409 -0.00000000000000 -0.00000000000000 + 3 -0.00000200377550 -0.00000000000000 -0.00000000000000 + 4 0.00000619017547 -0.00000000000000 -0.00000000000000 + ... + + hook = "cartesian forces (eV/Angstrom)" + force_pos = [1, 2, 3] + + """ for line in f: if hook in line: break forces = [] for line in f: - if line.strip() == '': + if line.strip() == "": continue if word is not None: if word not in line: @@ -252,12 +273,12 @@ def collect_forces(f, num_atom, hook, force_pos, word=None): return forces -def iter_collect_forces(filename, - num_atom, - hook, - force_pos, - word=None, - max_iter=1000): +def iter_collect_forces(filename, num_atom, hook, force_pos, word=None, max_iter=1000): + """Repeat ``collect_forces`` to get the last set of forces in the file. + + Details of parameters are explained in ``collect_forces``. + + """ with open(filename) as f: forces = [] prev_forces = [] @@ -271,8 +292,7 @@ def iter_collect_forces(filename, prev_forces = forces[:] if i == max_iter - 1: - sys.stderr.write("Reached to max number of iterations (%d).\n" % - max_iter) + sys.stderr.write("Reached to max number of iterations (%d).\n" % max_iter) return forces @@ -280,9 +300,7 @@ def iter_collect_forces(filename, # # FORCE_CONSTANTS, force_constants.hdf5 # -def write_FORCE_CONSTANTS(force_constants, - filename='FORCE_CONSTANTS', - p2s_map=None): +def write_FORCE_CONSTANTS(force_constants, filename="FORCE_CONSTANTS", p2s_map=None): """Write force constants in text file format. Parameters @@ -298,17 +316,21 @@ def write_FORCE_CONSTANTS(force_constants, dtype=intc """ - lines = get_FORCE_CONSTANTS_lines(force_constants, p2s_map=p2s_map) - with open(filename, 'w') as w: + with open(filename, "w") as w: w.write("\n".join(lines)) def get_FORCE_CONSTANTS_lines(force_constants, p2s_map=None): + """Return text in FORCE_CONSTANTS format. + + See also ``write_FORCE_CONSTANTS``. + + """ if p2s_map is not None and len(p2s_map) == force_constants.shape[0]: indices = p2s_map else: - indices = np.arange(force_constants.shape[0], dtype='intc') + indices = np.arange(force_constants.shape[0], dtype="intc") lines = [] fc_shape = force_constants.shape @@ -322,11 +344,13 @@ def get_FORCE_CONSTANTS_lines(force_constants, p2s_map=None): return lines -def write_force_constants_to_hdf5(force_constants, - filename='force_constants.hdf5', - p2s_map=None, - physical_unit=None, - compression=None): +def write_force_constants_to_hdf5( + force_constants, + filename="force_constants.hdf5", + p2s_map=None, + physical_unit=None, + compression=None, +): """Write force constants in hdf5 format. Parameters @@ -349,25 +373,35 @@ def write_force_constants_to_hdf5(force_constants, None. """ - try: import h5py except ImportError: raise ModuleNotFoundError("You need to install python-h5py.") - with h5py.File(filename, 'w') as w: - w.create_dataset('force_constants', data=force_constants, - compression=compression) + with h5py.File(filename, "w") as w: + w.create_dataset( + "force_constants", data=force_constants, compression=compression + ) if p2s_map is not None: - w.create_dataset('p2s_map', data=p2s_map) + w.create_dataset("p2s_map", data=p2s_map) if physical_unit is not None: - dset = w.create_dataset('physical_unit', (1,), - dtype='S%d' % len(physical_unit)) + dset = w.create_dataset( + "physical_unit", (1,), dtype="S%d" % len(physical_unit) + ) dset[0] = np.string_(physical_unit) -def parse_FORCE_CONSTANTS(filename="FORCE_CONSTANTS", - p2s_map=None): +def parse_FORCE_CONSTANTS(filename="FORCE_CONSTANTS", p2s_map=None): + """Parse FORCE_CONSTANTS. + + Parameters + ---------- + filename : str, optional + Filename. + p2s_map : ndarray, optional + Primitive.p2s_map. Supplied, this is used to check file format consistency. + + """ with open(filename) as fcfile: idx1 = [] @@ -375,7 +409,7 @@ def parse_FORCE_CONSTANTS(filename="FORCE_CONSTANTS", idx = [int(x) for x in line.split()] if len(idx) == 1: idx = [idx[0], idx[0]] - force_constants = np.zeros((idx[0], idx[1], 3, 3), dtype='double') + force_constants = np.zeros((idx[0], idx[1], 3, 3), dtype="double") for i in range(idx[0]): for j in range(idx[1]): s_i = int(fcfile.readline().split()[0]) - 1 @@ -383,8 +417,7 @@ def parse_FORCE_CONSTANTS(filename="FORCE_CONSTANTS", idx1.append(s_i) tensor = [] for k in range(3): - tensor.append([float(x) - for x in fcfile.readline().split()]) + tensor.append([float(x) for x in fcfile.readline().split()]) force_constants[i, j] = tensor check_force_constants_indices(idx, idx1, p2s_map, filename) @@ -392,34 +425,45 @@ def parse_FORCE_CONSTANTS(filename="FORCE_CONSTANTS", return force_constants -def read_force_constants_hdf5(filename="force_constants.hdf5", - p2s_map=None, - return_physical_unit=False): +def read_force_constants_hdf5( + filename="force_constants.hdf5", p2s_map=None, return_physical_unit=False +): + """Parse force_constants.hdf5. + + Parameters + ---------- + filename : str, optional + Filename. + p2s_map : ndarray, optional + Primitive.p2s_map. Supplied, this is used to check file format consistency. + return_physical_unit : bool, optional + When True and physical_unit is in file, physical unit is returned. + Default is False. + + """ try: import h5py except ImportError: raise ModuleNotFoundError("You need to install python-h5py.") - with h5py.File(filename, 'r') as f: - if 'fc2' in f: - key = 'fc2' - elif 'force_constants' in f: - key = 'force_constants' + with h5py.File(filename, "r") as f: + if "fc2" in f: + key = "fc2" + elif "force_constants" in f: + key = "force_constants" else: - raise RuntimeError("%s doesn't contain necessary information" % - filename) + raise RuntimeError("%s doesn't contain necessary information" % filename) fc = f[key][:] - if 'p2s_map' in f: - p2s_map_in_file = f['p2s_map'][:] - check_force_constants_indices(fc.shape[:2], - p2s_map_in_file, - p2s_map, - filename) + if "p2s_map" in f: + p2s_map_in_file = f["p2s_map"][:] + check_force_constants_indices( + fc.shape[:2], p2s_map_in_file, p2s_map, filename + ) if return_physical_unit: - if 'physical_unit' in f: - physical_unit = f['physical_unit'][0].decode('utf-8') + if "physical_unit" in f: + physical_unit = f["physical_unit"][0].decode("utf-8") else: physical_unit = None return fc, physical_unit @@ -428,15 +472,18 @@ def read_force_constants_hdf5(filename="force_constants.hdf5", def check_force_constants_indices(shape, indices, p2s_map, filename): + """Check consistency of force constants data type.""" if shape[0] != shape[1] and p2s_map is not None: if len(p2s_map) != len(indices) or (p2s_map != indices).any(): - text = ("%s file is inconsistent with the calculation setting. " - "PRIMITIVE_AXIS may not be set correctly.") % filename + text = ( + "%s file is inconsistent with the calculation setting. " + "PRIMITIVE_AXIS may not be set correctly." + ) % filename raise RuntimeError(text) def parse_disp_yaml(filename="disp.yaml", return_cell=False): - """Read disp.yaml or phonopy_disp.yaml + """Read disp.yaml or phonopy_disp.yaml. This method was originally made for parsing disp.yaml. Later this started to work for phonopy_disp.yaml, too. But now this method is not @@ -444,34 +491,32 @@ def parse_disp_yaml(filename="disp.yaml", return_cell=False): class. """ - with open(filename) as f: new_dataset = {} dataset = yaml.load(f, Loader=Loader) - if 'phonopy' in dataset and 'calculator' in dataset['phonopy']: - new_dataset['calculator'] = dataset['phonopy']['calculator'] - if 'natom' in dataset: - natom = dataset['natom'] - elif 'supercell' and 'points' in dataset['supercell']: - natom = len(dataset['supercell']['points']) + if "phonopy" in dataset and "calculator" in dataset["phonopy"]: + new_dataset["calculator"] = dataset["phonopy"]["calculator"] + if "natom" in dataset: + natom = dataset["natom"] + elif "supercell" and "points" in dataset["supercell"]: + natom = len(dataset["supercell"]["points"]) else: raise RuntimeError("%s doesn't contain necessary information.") - new_dataset['natom'] = natom + new_dataset["natom"] = natom new_first_atoms = [] try: - displacements = dataset['displacements'] + displacements = dataset["displacements"] except KeyError: raise if type(displacements[0]) is dict: for first_atoms in displacements: - first_atoms['atom'] -= 1 - atom1 = first_atoms['atom'] - disp1 = first_atoms['displacement'] - new_first_atoms.append({'number': atom1, - 'displacement': disp1}) - new_dataset['first_atoms'] = new_first_atoms + first_atoms["atom"] -= 1 + atom1 = first_atoms["atom"] + disp1 = first_atoms["displacement"] + new_first_atoms.append({"number": atom1, "displacement": disp1}) + new_dataset["first_atoms"] = new_first_atoms if return_cell: cell = get_cell_from_disp_yaml(dataset) @@ -480,23 +525,34 @@ def parse_disp_yaml(filename="disp.yaml", return_cell=False): return new_dataset -def write_disp_yaml_from_dataset(dataset, supercell, filename='disp.yaml'): - displacements = [(d['number'],) + tuple(d['displacement']) - for d in dataset['first_atoms']] +def write_disp_yaml_from_dataset(dataset, supercell, filename="disp.yaml"): + """Write disp.yaml from dataset. + + This function is obsolete, because disp.yaml is obsolete. + + """ + displacements = [ + (d["number"],) + tuple(d["displacement"]) for d in dataset["first_atoms"] + ] write_disp_yaml(displacements, supercell, filename=filename) -def write_disp_yaml(displacements, supercell, filename='disp.yaml'): +def write_disp_yaml(displacements, supercell, filename="disp.yaml"): + """Write disp.yaml from displacements. + + This function is obsolete, because disp.yaml is obsolete. + + """ lines = [] lines.append("natom: %4d" % supercell.get_number_of_atoms()) - lines += get_disp_yaml_lines(displacements, supercell) + lines += _get_disp_yaml_lines(displacements, supercell) lines.append(str(supercell)) - with open(filename, 'w') as w: + with open(filename, "w") as w: w.write("\n".join(lines)) -def get_disp_yaml_lines(displacements, supercell): +def _get_disp_yaml_lines(displacements, supercell): lines = [] lines.append("displacements:") for i, disp in enumerate(displacements): @@ -509,14 +565,20 @@ def get_disp_yaml_lines(displacements, supercell): # # DISP (old phonopy displacement format) # -def parse_DISP(filename='DISP'): +def parse_DISP(filename="DISP"): + """Parse DISP file. + + This function is obsolete, because DISP is obsolete. + + """ with open(filename) as disp: displacements = [] for line in disp: - if line.strip() != '': + if line.strip() != "": a = line.split() displacements.append( - [int(a[0])-1, float(a[1]), float(a[2]), float(a[3])]) + [int(a[0]) - 1, float(a[1]), float(a[2]), float(a[3])] + ) return displacements @@ -524,14 +586,15 @@ def parse_DISP(filename='DISP'): # Parse supercell in disp.yaml # def get_cell_from_disp_yaml(dataset): - if 'lattice' in dataset: - lattice = dataset['lattice'] - if 'points' in dataset: - data_key = 'points' - pos_key = 'coordinates' - elif 'atoms' in dataset: - data_key = 'atoms' - pos_key = 'position' + """Read cell from disp.yaml like file.""" + if "lattice" in dataset: + lattice = dataset["lattice"] + if "points" in dataset: + data_key = "points" + pos_key = "coordinates" + elif "atoms" in dataset: + data_key = "atoms" + pos_key = "position" else: data_key = None pos_key = None @@ -539,25 +602,27 @@ def get_cell_from_disp_yaml(dataset): try: positions = [x[pos_key] for x in dataset[data_key]] except KeyError: - msg = ("\"disp.yaml\" format is too old. " - "Please re-create it as \"phonopy_disp.yaml\" to contain " - "supercell crystal structure information.") + msg = ( + '"disp.yaml" format is too old. ' + 'Please re-create it as "phonopy_disp.yaml" to contain ' + "supercell crystal structure information." + ) raise RuntimeError(msg) - symbols = [x['symbol'] for x in dataset[data_key]] - cell = PhonopyAtoms(cell=lattice, - scaled_positions=positions, - symbols=symbols, - pbc=True) + symbols = [x["symbol"] for x in dataset[data_key]] + cell = PhonopyAtoms( + cell=lattice, scaled_positions=positions, symbols=symbols, pbc=True + ) return cell else: - return get_cell_from_disp_yaml(dataset['supercell']) + return get_cell_from_disp_yaml(dataset["supercell"]) # # QPOINTS # def parse_QPOINTS(filename="QPOINTS"): - with open(filename, 'r') as f: + """Read QPOINTS file.""" + with open(filename, "r") as f: num_qpoints = int(f.readline().strip()) qpoints = [] for i in range(num_qpoints): @@ -569,25 +634,37 @@ def parse_QPOINTS(filename="QPOINTS"): # BORN # def write_BORN(primitive, borns, epsilon, filename="BORN"): + """Write BORN from NAC paramters.""" lines = get_BORN_lines(primitive, borns, epsilon) - with open(filename, 'w') as w: - w.write('\n'.join(lines)) + with open(filename, "w") as w: + w.write("\n".join(lines)) -def get_BORN_lines(unitcell, borns, epsilon, - factor=None, - primitive_matrix=None, - supercell_matrix=None, - symprec=1e-5): +def get_BORN_lines( + unitcell, + borns, + epsilon, + factor=None, + primitive_matrix=None, + supercell_matrix=None, + symprec=1e-5, +): + """Generate text of BORN file.""" borns, epsilon, atom_indices = elaborate_borns_and_epsilon( - unitcell, borns, epsilon, symmetrize_tensors=True, + unitcell, + borns, + epsilon, + symmetrize_tensors=True, primitive_matrix=primitive_matrix, supercell_matrix=supercell_matrix, - symprec=symprec) + symprec=symprec, + ) text = "# epsilon and Z* of atoms " - text += ' '.join(["%d" % n for n in atom_indices + 1]) - lines = [text, ] + text += " ".join(["%d" % n for n in atom_indices + 1]) + lines = [ + text, + ] lines.append(("%13.8f " * 9) % tuple(epsilon.flatten())) for z in borns: lines.append(("%13.8f " * 9) % tuple(z.flatten())) @@ -595,12 +672,30 @@ def get_BORN_lines(unitcell, borns, epsilon, def parse_BORN(primitive, symprec=1e-5, is_symmetry=True, filename="BORN"): - with open(filename, 'r') as f: + """Parse BORN file. + + Parameters + ---------- + primitive : Primitive + Primitive cell. + symprec : float, optional + Symmetry tolerance. Default is 1e-5. + is_symmetry : bool, optional + When True, parse values are symmetrized. Default is True. + filename : str, optional + Filename. + + """ + with open(filename, "r") as f: return _parse_BORN_from_file_object(f, primitive, symprec, is_symmetry) -def parse_BORN_from_strings(strings, primitive, - symprec=1e-5, is_symmetry=True): +def parse_BORN_from_strings(strings, primitive, symprec=1e-5, is_symmetry=True): + """Parse BORN file text. + + See `parse_BORN` for parameters. + + """ f = StringIO(strings) return _parse_BORN_from_file_object(f, primitive, symprec, is_symmetry) @@ -611,6 +706,18 @@ def _parse_BORN_from_file_object(f, primitive, symprec, is_symmetry): def get_born_parameters(f, primitive, prim_symmetry): + """Parse BORN file text. + + Parameters + ---------- + f : + File pointer of BORN file. + primitive : Primitive + Primitive cell. + prim_symmetry : Symmetry + Symmetry of primitive cell. + + """ line_arr = f.readline().split() if len(line_arr) < 1: print("BORN file format of line 1 is incorrect") @@ -645,8 +752,7 @@ def get_born_parameters(f, primitive, prim_symmetry): # Read Born effective charge independent_atoms = prim_symmetry.get_independent_atoms() - borns = np.zeros((primitive.get_number_of_atoms(), 3, 3), - dtype='double', order='C') + borns = np.zeros((primitive.get_number_of_atoms(), 3, 3), dtype="double", order="C") for i in independent_atoms: line = f.readline().split() @@ -661,42 +767,68 @@ def get_born_parameters(f, primitive, prim_symmetry): # Check that the number of atoms in the BORN file was correct line = f.readline().split() if len(line) > 0: - print("Too many atoms in the BORN file (it should only contain " - "symmetry-independent atoms)") + print( + "Too many atoms in the BORN file (it should only contain " + "symmetry-independent atoms)" + ) return None _expand_borns(borns, primitive, prim_symmetry) - non_anal = {'born': borns, - 'factor': factor, - 'dielectric': dielectric} + non_anal = {"born": borns, "factor": factor, "dielectric": dielectric} if G_cutoff is not None: - non_anal['G_cutoff'] = G_cutoff + non_anal["G_cutoff"] = G_cutoff if Lambda is not None: - non_anal['Lambda'] = Lambda + non_anal["Lambda"] = Lambda return non_anal -def _expand_borns(borns, primitive, prim_symmetry): +def _expand_borns(borns, primitive: PhonopyAtoms, prim_symmetry: Symmetry): # Expand Born effective charges to all atoms in the primitive cell - rotations = prim_symmetry.get_symmetry_operations()['rotations'] + rotations = prim_symmetry.symmetry_operations["rotations"] map_operations = prim_symmetry.get_map_operations() map_atoms = prim_symmetry.get_map_atoms() - for i in range(primitive.get_number_of_atoms()): + for i in range(len(primitive)): # R_cart = L R L^-1 rot_cartesian = similarity_transformation( - primitive.get_cell().transpose(), rotations[map_operations[i]]) + primitive.cell.T, rotations[map_operations[i]] + ) # R_cart^T B R_cart^-T (inverse rotation is required to transform) - borns[i] = similarity_transformation(rot_cartesian.transpose(), - borns[map_atoms[i]]) + borns[i] = similarity_transformation(rot_cartesian.T, borns[map_atoms[i]]) # # phonopy.yaml # -def is_file_phonopy_yaml(filename, keyword='phonopy'): - with open(filename, 'r') as f: +def is_file_phonopy_yaml(filename, keyword="phonopy"): + """Check whether the file is phonopy.yaml like file or not. + + Parameters + ---------- + filename : str + Filename. + keyword : str + When this keyword is found in dict keys returned by yaml loader, + this function return True. + + Example + ------- + The initial part of phonopy_disp.yaml is like below. + + phonopy: + version: 2.7.0 + frequency_unit_conversion_factor: 15.633302 + symmetry_tolerance: 1.00000e-05 + configuration: + cell_filename: "POSCAR-unitcell" + create_displacements: ".true." + primitive_axes: "auto" + dim: "2 2 2" + ... + + """ + with open(filename, "r") as f: try: data = yaml.load(f, Loader=Loader) if data is None: @@ -713,58 +845,63 @@ def is_file_phonopy_yaml(filename, keyword='phonopy'): # e-v.dat, thermal_properties.yaml # def read_thermal_properties_yaml(filenames): + """Read thermal_properties.yaml.""" thermal_properties = [] num_modes = [] num_integrated_modes = [] for filename in filenames: with open(filename) as f: tp_yaml = yaml.load(f, Loader=Loader) - thermal_properties.append(tp_yaml['thermal_properties']) - if 'num_modes' in tp_yaml and 'num_integrated_modes' in tp_yaml: - num_modes.append(tp_yaml['num_modes']) - num_integrated_modes.append(tp_yaml['num_integrated_modes']) + thermal_properties.append(tp_yaml["thermal_properties"]) + if "num_modes" in tp_yaml and "num_integrated_modes" in tp_yaml: + num_modes.append(tp_yaml["num_modes"]) + num_integrated_modes.append(tp_yaml["num_integrated_modes"]) - temperatures = [v['temperature'] for v in thermal_properties[0]] + temperatures = [v["temperature"] for v in thermal_properties[0]] temp = [] cv = [] entropy = [] fe_phonon = [] for i, tp in enumerate(thermal_properties): - temp.append([v['temperature'] for v in tp]) + temp.append([v["temperature"] for v in tp]) if not np.allclose(temperatures, temp): - msg = ['', ] + msg = [ + "", + ] msg.append("Check your input files") msg.append("Disagreement of temperature range or step") for t, fname in zip(temp, filenames): - msg.append("%s: Range [ %d, %d ], Step %f" % - (fname, int(t[0]), int(t[-1]), t[1] - t[0])) - msg.append('') + msg.append( + "%s: Range [ %d, %d ], Step %f" + % (fname, int(t[0]), int(t[-1]), t[1] - t[0]) + ) + msg.append("") msg.append("Stop phonopy-qha") raise RuntimeError(msg) - cv.append([v['heat_capacity'] for v in tp]) - entropy.append([v['entropy'] for v in tp]) - fe_phonon.append([v['free_energy'] for v in tp]) + cv.append([v["heat_capacity"] for v in tp]) + entropy.append([v["entropy"] for v in tp]) + fe_phonon.append([v["free_energy"] for v in tp]) # shape=(temperatures, volumes) cv = np.array(cv).T entropy = np.array(entropy).T fe_phonon = np.array(fe_phonon).T - return (temperatures, cv, entropy, fe_phonon, num_modes, - num_integrated_modes) + return (temperatures, cv, entropy, fe_phonon, num_modes, num_integrated_modes) def read_v_e(filename): + """Read v-e.dat file.""" data = _parse_QHA_data(filename) if data.shape[1] != 2: - msg = ("File format of %s is incorrect for reading e-v data." % - filename) + msg = "File format of %s is incorrect for reading e-v data." % filename raise RuntimeError(msg) volumes, electronic_energies = data.T return volumes, electronic_energies def read_efe(filename): + """Read fe-v.dat (efe) file.""" data = _parse_QHA_data(filename) temperatures = data[:, 0] free_energies = data[:, 1:] @@ -775,10 +912,10 @@ def _parse_QHA_data(filename): data = [] with open(filename) as f: for line in f: - if line.strip() == '' or line.strip()[0] == '#': + if line.strip() == "" or line.strip()[0] == "#": continue - if '#' in line: - data.append([float(x) for x in line.split('#')[0].split()]) + if "#" in line: + data.append([float(x) for x in line.split("#")[0].split()]) else: data.append([float(x) for x in line.split()]) return np.array(data) diff --git a/phonopy/gruneisen/__init__.py b/phonopy/gruneisen/__init__.py index 8f887e2a..2d75c7a0 100644 --- a/phonopy/gruneisen/__init__.py +++ b/phonopy/gruneisen/__init__.py @@ -1,3 +1,4 @@ +"""Mode Grueneisen paramater calculation.""" # Copyright (C) 2017 Atsushi Togo # All rights reserved. # @@ -31,7 +32,3 @@ # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. - -from .mesh import GruneisenMesh -from .band_structure import GruneisenBandStructure -from .thermal_properties import GruneisenThermalProperties diff --git a/phonopy/gruneisen/band_structure.py b/phonopy/gruneisen/band_structure.py index 1282be4e..b5b4b36b 100644 --- a/phonopy/gruneisen/band_structure.py +++ b/phonopy/gruneisen/band_structure.py @@ -1,3 +1,4 @@ +"""Mode Grueneisen parameter band structure calculation.""" # Copyright (C) 2012 Atsushi Togo # All rights reserved. # @@ -32,32 +33,40 @@ # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. -import sys import gzip -import yaml +import sys + import numpy as np -from .core import GruneisenBase +import yaml + +from phonopy.gruneisen.core import GruneisenBase from phonopy.units import VaspToTHz class GruneisenBandStructure(GruneisenBase): - def __init__(self, - paths, - dynmat, - dynmat_plus, - dynmat_minus, - delta_strain=None, - path_connections=None, - labels=None, - factor=VaspToTHz): - GruneisenBase.__init__(self, - dynmat, - dynmat_plus, - dynmat_minus, - delta_strain=delta_strain, - is_band_connection=True) - self._cell = dynmat.get_primitive() - rec_lattice = np.linalg.inv(self._cell.get_cell()) + """Class to calculate mode Grueneisen parameter along band structure paths.""" + + def __init__( + self, + paths, + dynmat, + dynmat_plus, + dynmat_minus, + delta_strain=None, + path_connections=None, + labels=None, + factor=VaspToTHz, + ): + """Init method.""" + super().__init__( + dynmat, + dynmat_plus, + dynmat_minus, + delta_strain=delta_strain, + is_band_connection=True, + ) + self._cell = dynmat.primitive + rec_lattice = np.linalg.inv(self._cell.cell) distance_shift = 0.0 self._paths = [] @@ -66,7 +75,8 @@ class GruneisenBandStructure(GruneisenBase): distances = np.zeros(len(qpoints)) delta_qpoints = qpoints[1:] - qpoints[:-1] delta_distances = np.sqrt( - (np.dot(delta_qpoints, rec_lattice) ** 2).sum(axis=1)) + (np.dot(delta_qpoints, rec_lattice) ** 2).sum(axis=1) + ) for i, dd in enumerate(delta_distances): distances[i + 1] = distances[i] + dd @@ -75,67 +85,84 @@ class GruneisenBandStructure(GruneisenBase): frequencies = np.sqrt(abs(eigenvalues)) * np.sign(eigenvalues) * factor distances_with_shift = distances + distance_shift - self._paths.append([qpoints, - distances, - self._gruneisen, - eigenvalues, - self._eigenvectors, - frequencies, - distances_with_shift]) + self._paths.append( + [ + qpoints, + distances, + self._gruneisen, + eigenvalues, + self._eigenvectors, + frequencies, + distances_with_shift, + ] + ) distance_shift = distances_with_shift[-1] self._labels = None self._path_connections = None if path_connections is None: - self._path_connections = [True, ] * len(self._paths) + self._path_connections = [ + True, + ] * len(self._paths) self._path_connections[-1] = False else: self._path_connections = path_connections - if (labels is not None and - len(labels) == (2 - np.array(self._path_connections)).sum()): + if ( + labels is not None + and len(labels) == (2 - np.array(self._path_connections)).sum() + ): self._labels = labels def get_qpoints(self): + """Return q-points.""" return [path[0] for path in self._paths] def get_distances(self): + """Return distances.""" return [path[6] for path in self._paths] def get_gruneisen(self): + """Return mode Gruneisen parameters.""" return [path[2] for path in self._paths] def get_eigenvalues(self): + """Return eigenvalues.""" return [path[3] for path in self._paths] def get_eigenvectors(self): + """Return eigenvectors.""" return [path[4] for path in self._paths] def get_frequencies(self): + """Return frequencies.""" return [path[5] for path in self._paths] def write_yaml(self, comment=None, filename=None, compression=None): + """Write results to file in yaml.""" if filename is not None: _filename = filename if compression is None: if filename is None: _filename = "gruneisen.yaml" - with open(_filename, 'w') as w: + with open(_filename, "w") as w: self._write_yaml(w, comment) - elif compression == 'gzip': + elif compression == "gzip": if filename is None: _filename = "gruneisen.yaml.gz" - with gzip.open(_filename, 'wb') as w: + with gzip.open(_filename, "wb") as w: self._write_yaml(w, comment, is_binary=True) - elif compression == 'lzma': + elif compression == "lzma": try: import lzma except ImportError: - raise("Reading a lzma compressed file is not supported " - "by this python version.") + raise ( + "Reading a lzma compressed file is not supported " + "by this python version." + ) if filename is None: _filename = "gruneisen.yaml.xz" - with lzma.open(_filename, 'w') as w: + with lzma.open(_filename, "w") as w: self._write_yaml(w, comment, is_binary=True) def _write_yaml(self, w, comment, is_binary=False): @@ -155,41 +182,43 @@ class GruneisenBandStructure(GruneisenBase): text.append("labels:") if self._is_legacy_plot: for i in range(len(self._paths)): - text.append("- [ \'%s\', \'%s\' ]" % - (self._labels[i], self._labels[i + 1])) + text.append( + "- [ '%s', '%s' ]" % (self._labels[i], self._labels[i + 1]) + ) else: i = 0 for c in self._path_connections: - text.append("- [ \'%s\', \'%s\' ]" % - (self._labels[i], self._labels[i + 1])) + text.append( + "- [ '%s', '%s' ]" % (self._labels[i], self._labels[i + 1]) + ) if c: i += 1 else: i += 2 text.append("reciprocal_lattice:") - for vec, axis in zip(rec_lattice.T, ('a*', 'b*', 'c*')): - text.append("- [ %12.8f, %12.8f, %12.8f ] # %2s" % - (tuple(vec) + (axis,))) + for vec, axis in zip(rec_lattice.T, ("a*", "b*", "c*")): + text.append("- [ %12.8f, %12.8f, %12.8f ] # %2s" % (tuple(vec) + (axis,))) text.append("natom: %-7d" % (natom)) text.append(str(self._cell)) - text.append('') + text.append("") text.append("path:") - text.append('') + text.append("") for band_structure in self._paths: - (qpoints, - distances, - gamma, - eigenvalues, - _, - frequencies, - distances_with_shift) = band_structure + ( + qpoints, + distances, + gamma, + eigenvalues, + _, + frequencies, + distances_with_shift, + ) = band_structure text.append("- nqpoint: %d" % len(qpoints)) text.append(" phonon:") for q, d, gs, freqs in zip(qpoints, distances, gamma, frequencies): - text.append(" - q-position: [ %10.7f, %10.7f, %10.7f ]" % - tuple(q)) + text.append(" - q-position: [ %10.7f, %10.7f, %10.7f ]" % tuple(q)) text.append(" distance: %10.7f" % d) text.append(" band:") for i, (g, freq) in enumerate(zip(gs, freqs)): @@ -206,25 +235,25 @@ class GruneisenBandStructure(GruneisenBase): if sys.version_info < (3, 0): w.write(bytes(text)) else: - w.write(bytes(text, 'utf8')) + w.write(bytes(text, "utf8")) else: w.write(text) - def plot(self, - axarr, - epsilon=None, - color_scheme=None): + def plot(self, axarr, epsilon=None, color_scheme=None): + """Return pyplot of band structure calculation results.""" for band_structure in self._paths: self._plot(axarr, band_structure, epsilon, color_scheme) def _plot(self, axarr, band_structure, epsilon, color_scheme): - (qpoints, - distances, - gamma, - eigenvalues, - _, - frequencies, - distances_with_shift) = band_structure + ( + qpoints, + distances, + gamma, + eigenvalues, + _, + frequencies, + distances_with_shift, + ) = band_structure n = len(gamma.T) - 1 ax1, ax2 = axarr @@ -254,25 +283,25 @@ class GruneisenBandStructure(GruneisenBase): if abs(freqs[j]) < abs(max(freqs)) / 10: curve[j] = curve[cutoff_index] - self._plot_a_band(ax1, curve, distances_with_shift, i, n, - color_scheme) + self._plot_a_band(ax1, curve, distances_with_shift, i, n, color_scheme) ax1.set_xlim(0, distances_with_shift[-1]) for i, freqs in enumerate(frequencies.T): - self._plot_a_band(ax2, freqs, distances_with_shift, i, n, - color_scheme) + self._plot_a_band(ax2, freqs, distances_with_shift, i, n, color_scheme) ax2.set_xlim(0, distances_with_shift[-1]) def _plot_a_band(self, ax, curve, distances_with_shift, i, n, color_scheme): color = None - if color_scheme == 'RB': - color = (1. / n * i, 0, 1./ n * (n - i)) - elif color_scheme == 'RG': - color = (1. / n * i, 1./ n * (n - i), 0) - elif color_scheme == 'RGB': - color = (max(2./ n * (i - n / 2.), 0), - min(2./ n * i, 2./ n * (n - i)), - max(2./ n * (n / 2. - i), 0)) + if color_scheme == "RB": + color = (1.0 / n * i, 0, 1.0 / n * (n - i)) + elif color_scheme == "RG": + color = (1.0 / n * i, 1.0 / n * (n - i), 0) + elif color_scheme == "RGB": + color = ( + max(2.0 / n * (i - n / 2.0), 0), + min(2.0 / n * i, 2.0 / n * (n - i)), + max(2.0 / n * (n / 2.0 - i), 0), + ) if color: ax.plot(distances_with_shift, curve, color=color) else: diff --git a/phonopy/gruneisen/core.py b/phonopy/gruneisen/core.py index 8abf27fe..03c1156a 100644 --- a/phonopy/gruneisen/core.py +++ b/phonopy/gruneisen/core.py @@ -1,3 +1,4 @@ +"""Mode Grueneisen parameter calculation.""" # Copyright (C) 2012 Atsushi Togo # All rights reserved. # @@ -32,26 +33,35 @@ # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. +from typing import Union + import numpy as np + +from phonopy.harmonic.dynamical_matrix import DynamicalMatrix, DynamicalMatrixNAC from phonopy.phonon.band_structure import estimate_band_connection from phonopy.phonon.degeneracy import rotate_eigenvectors -class GruneisenBase(object): - def __init__(self, - dynmat, - dynmat_plus, - dynmat_minus, - delta_strain=None, - qpoints=None, - is_band_connection=False): +class GruneisenBase: + """Base class of mode Grueneisen parameter calculation classes.""" + + def __init__( + self, + dynmat: Union[DynamicalMatrix, DynamicalMatrixNAC], + dynmat_plus: Union[DynamicalMatrix, DynamicalMatrixNAC], + dynmat_minus: Union[DynamicalMatrix, DynamicalMatrixNAC], + delta_strain=None, + qpoints=None, + is_band_connection=False, + ): + """Init method.""" self._dynmat = dynmat self._dynmat_plus = dynmat_plus self._dynmat_minus = dynmat_minus if delta_strain is None: - volume = dynmat.get_primitive().get_volume() - volume_plus = dynmat_plus.get_primitive().get_volume() - volume_minus = dynmat_minus.get_primitive().get_volume() + volume = dynmat.primitive.volume + volume_plus = dynmat_plus.primitive.volume + volume_minus = dynmat_minus.primitive.volume dV = volume_plus - volume_minus self._delta_strain = dV / volume else: @@ -60,25 +70,25 @@ class GruneisenBase(object): self._qpoints = qpoints self._gruneisen = None - self._gamma_prime = None self._eigenvalues = None if qpoints is not None: self._set_gruneisen() def set_qpoints(self, qpoints): + """Set q-points.""" self._qpoints = qpoints self._set_gruneisen() def get_gruneisen(self): + """Return mode Grueneisen parameters.""" return self._gruneisen - def get_gamma_prime(self): - return self._gamma_prime - def get_eigenvalues(self): + """Return eigenvalues.""" return self._eigenvalues def get_eigenvectors(self): + """Return eigenvectors.""" return self._eigenvectors def _set_gruneisen(self): @@ -96,7 +106,7 @@ class GruneisenBase(object): else: self._dynmat.run(q) - dm = self._dynmat.get_dynamical_matrix() + dm = self._dynmat.dynamical_matrix evals, evecs = np.linalg.eigh(dm) evals_at_q = evals.real dD = self._get_dD(q, self._dynmat_minus, self._dynmat_plus) @@ -105,9 +115,8 @@ class GruneisenBase(object): if self._is_band_connection: if prev_eigvecs is not None: band_order = estimate_band_connection( - prev_eigvecs, - evecs_at_q, - band_order) + prev_eigvecs, evecs_at_q, band_order + ) eigvals.append(evals_at_q[band_order]) eigvecs.append(evecs_at_q[:, band_order]) edDe.append(edDe_at_q[band_order]) @@ -117,20 +126,26 @@ class GruneisenBase(object): eigvecs.append(evecs_at_q) edDe.append(edDe_at_q) - edDe = np.array(edDe, dtype='double', order='C') - self._eigenvalues = np.array(eigvals, dtype='double', order='C') + edDe = np.array(edDe, dtype="double", order="C") + self._eigenvalues = np.array(eigvals, dtype="double", order="C") itemsize = self._eigenvalues.itemsize - self._eigenvectors = np.array(eigvecs, - dtype=("c%d" % (itemsize * 2)), order='C') + self._eigenvectors = np.array( + eigvecs, dtype=("c%d" % (itemsize * 2)), order="C" + ) self._gruneisen = -edDe / self._delta_strain / self._eigenvalues / 2 - def _get_dD(self, q, d_a, d_b): - if (self._is_band_connection and d_a.is_nac() and d_b.is_nac()): + def _get_dD( + self, + q, + d_a: Union[DynamicalMatrix, DynamicalMatrixNAC], + d_b: Union[DynamicalMatrix, DynamicalMatrixNAC], + ): + if self._is_band_connection and d_a.is_nac() and d_b.is_nac(): d_a.run(q, q_direction=self._q_direction) d_b.run(q, q_direction=self._q_direction) else: d_a.run(q) d_b.run(q) - dm_a = d_a.get_dynamical_matrix() - dm_b = d_b.get_dynamical_matrix() - return (dm_b - dm_a) + dm_a = d_a.dynamical_matrix + dm_b = d_b.dynamical_matrix + return dm_b - dm_a diff --git a/phonopy/gruneisen/mesh.py b/phonopy/gruneisen/mesh.py index 6db72b96..5437e382 100644 --- a/phonopy/gruneisen/mesh.py +++ b/phonopy/gruneisen/mesh.py @@ -1,3 +1,4 @@ +"""Mode Grueneisen parameters calculation on sampling mesh.""" # Copyright (C) 2012 Atsushi Togo # All rights reserved. # @@ -32,103 +33,107 @@ # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. -import sys import gzip -import yaml +import sys + import numpy as np -from .core import GruneisenBase + +from phonopy.gruneisen.core import GruneisenBase from phonopy.structure.grid_points import get_qpoints -from phonopy.phonon.thermal_properties import mode_cv -from phonopy.units import THzToEv, VaspToTHz +from phonopy.units import VaspToTHz class GruneisenMesh(GruneisenBase): - def __init__(self, - dynmat, - dynmat_plus, - dynmat_minus, - mesh, - delta_strain=None, - shift=None, - is_time_reversal=True, - is_gamma_center=False, - is_mesh_symmetry=True, - rotations=None, # Point group operations in real space - factor=VaspToTHz): - GruneisenBase.__init__(self, - dynmat, - dynmat_plus, - dynmat_minus, - delta_strain=delta_strain) - self._mesh = np.array(mesh, dtype='intc') + """Class to calculate mode Grueneisen parameters on sampling mesh.""" + + def __init__( + self, + dynmat, + dynmat_plus, + dynmat_minus, + mesh, + delta_strain=None, + shift=None, + is_time_reversal=True, + is_gamma_center=False, + is_mesh_symmetry=True, + rotations=None, # Point group operations in real space + factor=VaspToTHz, + ): + """Init method.""" + super().__init__(dynmat, dynmat_plus, dynmat_minus, delta_strain=delta_strain) + self._mesh = np.array(mesh, dtype="intc") self._factor = factor - self._cell = dynmat.get_primitive() + self._cell = dynmat.primitive self._qpoints, self._weights = get_qpoints( self._mesh, - np.linalg.inv(self._cell.get_cell()), + np.linalg.inv(self._cell.cell), q_mesh_shift=shift, is_time_reversal=is_time_reversal, is_gamma_center=is_gamma_center, rotations=rotations, - is_mesh_symmetry=is_mesh_symmetry) + is_mesh_symmetry=is_mesh_symmetry, + ) self.set_qpoints(self._qpoints) self._gamma = self._gruneisen - self._frequencies = np.sqrt( - abs(self._eigenvalues)) * np.sign(self._eigenvalues) * self._factor + self._frequencies = ( + np.sqrt(abs(self._eigenvalues)) * np.sign(self._eigenvalues) * self._factor + ) def get_gruneisen(self): + """Return mode Grueneisen parameters.""" return self._gamma - def get_gamma_prime(self): - return self._gamma_prime - def get_mesh_numbers(self): + """Return mesh numbers.""" return self._mesh def get_qpoints(self): + """Return (irreducible) q-points.""" return self._qpoints def get_weights(self): + """Return weights of (irreducible) q-points.""" return self._weights def get_eigenvalues(self): + """Return eigenvalues of dynamical matrices.""" return self._eigenvalues def get_eigenvectors(self): + """Return phonon eigenvectors.""" return self._eigenvectors def get_frequencies(self): + """Return phonon frequencies.""" return self._frequencies - def get_eigenvectors(self): - """ - See the detail of array shape in phonopy.phonon.mesh. - """ - return self._eigenvectors - def write_yaml(self, comment=None, filename=None, compression=None): + """Write results in yaml file.""" if filename is not None: _filename = filename if compression is None: if filename is None: _filename = "gruneisen.yaml" - with open(_filename, 'w') as w: + with open(_filename, "w") as w: self._write_yaml(w, comment) - elif compression == 'gzip': + elif compression == "gzip": if filename is None: _filename = "gruneisen.yaml.gz" - with gzip.open(_filename, 'wb') as w: + with gzip.open(_filename, "wb") as w: self._write_yaml(w, comment, is_binary=True) - elif compression == 'lzma': + elif compression == "lzma": try: import lzma except ImportError: - raise("Reading a lzma compressed file is not supported " - "by this python version.") + raise ( + "Reading a lzma compressed file is not supported " + "by this python version." + ) if filename is None: _filename = "gruneisen.yaml.xz" - with lzma.open(_filename, 'w') as w: + with lzma.open(_filename, "w") as w: self._write_yaml(w, comment, is_binary=True) def _write_yaml(self, w, comment, is_binary=False): @@ -138,17 +143,15 @@ class GruneisenMesh(GruneisenBase): text.append("mesh: [ %5d, %5d, %5d ]" % tuple(self._mesh)) text.append("nqpoint: %d" % len(self._qpoints)) text.append("reciprocal_lattice:") - for vec, axis in zip(rec_lattice.T, ('a*', 'b*', 'c*')): - text.append("- [ %12.8f, %12.8f, %12.8f ] # %2s" % - (tuple(vec) + (axis,))) + for vec, axis in zip(rec_lattice.T, ("a*", "b*", "c*")): + text.append("- [ %12.8f, %12.8f, %12.8f ] # %2s" % (tuple(vec) + (axis,))) text.append("natom: %-7d" % natom) text.append(str(self._cell)) - text.append('') + text.append("") text.append("phonon:") - for q, m, gs, freqs in zip(self._qpoints, - self._weights, - self._gamma, - self._frequencies): + for q, m, gs, freqs in zip( + self._qpoints, self._weights, self._gamma, self._frequencies + ): text.append("- q-position: [ %10.7f, %10.7f, %10.7f ]" % tuple(q)) text.append(" multiplicity: %d" % m) text.append(" band:") @@ -166,54 +169,52 @@ class GruneisenMesh(GruneisenBase): if sys.version_info < (3, 0): w.write(bytes(text)) else: - w.write(bytes(text, 'utf8')) + w.write(bytes(text, "utf8")) else: w.write(text) def write_hdf5(self, filename="gruneisen.hdf5"): + """Write results in hdf5 file.""" import h5py - w = h5py.File(filename, 'w') - w.create_dataset('mesh', data=self._mesh) - w.create_dataset('gruneisen', data=self._gamma) - w.create_dataset('weight', data=self._weights) - w.create_dataset('frequency', data=self._frequencies) - w.create_dataset('qpoint', data=self._qpoints) + + w = h5py.File(filename, "w") + w.create_dataset("mesh", data=self._mesh) + w.create_dataset("gruneisen", data=self._gamma) + w.create_dataset("weight", data=self._weights) + w.create_dataset("frequency", data=self._frequencies) + w.create_dataset("qpoint", data=self._qpoints) w.close() - def plot(self, - plt, - cutoff_frequency=None, - color_scheme=None, - marker='o', - markersize=None): + def plot( + self, plt, cutoff_frequency=None, color_scheme=None, marker="o", markersize=None + ): + """Return pyplot of calculation results.""" n = len(self._gamma.T) - 1 - for i, (g, freqs) in enumerate(zip(self._gamma.T, - self._frequencies.T)): + for i, (g, freqs) in enumerate(zip(self._gamma.T, self._frequencies.T)): if cutoff_frequency: g = np.extract(freqs > cutoff_frequency, g) freqs = np.extract(freqs > cutoff_frequency, freqs) - if color_scheme == 'RB': - color = (1. / n * i, 0, 1./ n * (n - i)) + if color_scheme == "RB": + color = (1.0 / n * i, 0, 1.0 / n * (n - i)) if markersize: - plt.plot(freqs, g, marker, - color=color, markersize=markersize) + plt.plot(freqs, g, marker, color=color, markersize=markersize) else: plt.plot(freqs, g, marker, color=color) - elif color_scheme == 'RG': - color = (1. / n * i, 1./ n * (n - i), 0) + elif color_scheme == "RG": + color = (1.0 / n * i, 1.0 / n * (n - i), 0) if markersize: - plt.plot(freqs, g, marker, - color=color, markersize=markersize) + plt.plot(freqs, g, marker, color=color, markersize=markersize) else: plt.plot(freqs, g, marker, color=color) - elif color_scheme == 'RGB': - color = (max(2./ n * (i - n / 2.), 0), - min(2./ n * i, 2./ n * (n - i)), - max(2./ n * (n / 2. - i), 0)) + elif color_scheme == "RGB": + color = ( + max(2.0 / n * (i - n / 2.0), 0), + min(2.0 / n * i, 2.0 / n * (n - i)), + max(2.0 / n * (n / 2.0 - i), 0), + ) if markersize: - plt.plot(freqs, g, marker, - color=color, markersize=markersize) + plt.plot(freqs, g, marker, color=color, markersize=markersize) else: plt.plot(freqs, g, marker, color=color) else: @@ -221,27 +222,3 @@ class GruneisenMesh(GruneisenBase): plt.plot(freqs, g, marker, markersize=markersize) else: plt.plot(freqs, g, marker) - -def get_thermodynamic_Gruneisen_parameter(gammas, - frequencies, - multiplicities, - t): - if t > 0: - conditions = (frequencies > 0) - freq_temp = np.where(conditions, x, 1) - cv_temp = mode_cv(t, frequencies * THzToEv) - cv = np.where(conditions, x, 0) - return (np.dot(multiplicities, cv * gammas).sum() / - np.dot(multiplicities, cv).sum()) - else: - return 0. - -def get_thermal_expansion_coefficient(gammas, - frequencies, - multiplicities, - t): - if t > 0: - return np.dot(multiplicities, - mode_cv(t, frequencies * THzToEv) * gammas).sum() - else: - return 0. diff --git a/phonopy/gruneisen/thermal_properties.py b/phonopy/gruneisen/thermal_properties.py deleted file mode 100644 index a1eb6f01..00000000 --- a/phonopy/gruneisen/thermal_properties.py +++ /dev/null @@ -1,102 +0,0 @@ -# Copyright (C) 2015 Atsushi Togo -# All rights reserved. -# -# This file is part of phonopy. -# -# Redistribution and use in source and binary forms, with or without -# modification, are permitted provided that the following conditions -# are met: -# -# * Redistributions of source code must retain the above copyright -# notice, this list of conditions and the following disclaimer. -# -# * Redistributions in binary form must reproduce the above copyright -# notice, this list of conditions and the following disclaimer in -# the documentation and/or other materials provided with the -# distribution. -# -# * Neither the name of the phonopy project nor the names of its -# contributors may be used to endorse or promote products derived -# from this software without specific prior written permission. -# -# THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS -# "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT -# LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS -# FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE -# COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, -# INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, -# BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; -# LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER -# CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT -# LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN -# ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE -# POSSIBILITY OF SUCH DAMAGE. - -import numpy as np -from phonopy.phonon.thermal_properties import ThermalProperties - -class GruneisenThermalProperties(object): - def __init__(self, - gruneisen_mesh, - volumes, - t_step=2, - t_max=2004, - t_min=0, - cutoff_frequency=None): - phonon = gruneisen_mesh.get_phonon() - self._cutoff_frequency = cutoff_frequency - self._factor = phonon.get_unit_conversion_factor(), - self._V0 = phonon.get_primitive().get_volume() - self._gamma = gruneisen_mesh.get_gruneisen() - self._gamma_prime = gruneisen_mesh.get_gamma_prime() - self._weights = gruneisen_mesh.get_weights() - self._eigenvalues = gruneisen_mesh.get_eigenvalues() - self._frequencies = gruneisen_mesh.get_frequencies() - self._thermal_properties = [] - for V in volumes: - tp = self._get_thermal_properties_at_V(V) - tp.set_temperature_range(t_min=t_min, t_max=t_max, t_step=t_step) - tp.run() - self._thermal_properties.append(tp) - - def get_thermal_properties(self): - """Return a set of phonopy.phonon::ThermalProperties object""" - return self._thermal_properties - - def write_yaml(self, filename='thermal_properties'): - for i, tp in enumerate(self._thermal_properties): - tp.write_yaml(filename="%s-%02d.yaml" % (filename, i)) - - def _get_thermal_properties_at_V(self, V): - frequencies = self._get_frequencies_at_V(V) - tp = ThermalProperties(frequencies, - weights=self._weights, - cutoff_frequency=self._cutoff_frequency) - return tp - - def _get_frequencies_at_V(self, V): - return self._get_frequencies_at_V_analytical_solution(V) - - def _get_frequencies_at_V_analytical_solution(self, V): - eigvals = self._eigenvalues * np.exp(-2 * self._gamma * - np.log(V / self._V0)) - return np.sqrt(abs(eigvals)) * np.sign(eigvals) * self._factor - - def _get_frequencies_at_V_analytical_solution_with_1st_correction(self, V): - V0 = self._V0 - g_prime = self._gamma_prime / V0 - eigvals = self._eigenvalues * np.exp( - -2 * ((self._gamma - g_prime * V0) * np.log(V / V0) - + g_prime * (V - V0))) - return np.sqrt(abs(eigvals)) * np.sign(eigvals) * self._factor - - def _get_frequencies_at_V_Taylor_expansion_to_1st_order(self, V): - return self._frequencies * ( - 1.0 - - self._gamma * (V - self._V0) / self._V0) - - def _get_frequencies_at_V_Taylor_expansion_to_2nd_order(self, V): - return self._frequencies * ( - 1.0 - - self._gamma * (V - self._V0) / self._V0 - - self._gamma_prime * ((V - self._V0) / self._V0) ** 2 / 2) diff --git a/phonopy/harmonic/__init__.py b/phonopy/harmonic/__init__.py index e69de29b..20776749 100644 --- a/phonopy/harmonic/__init__.py +++ b/phonopy/harmonic/__init__.py @@ -0,0 +1,34 @@ +"""Routines of pre-phonon calculations.""" +# Copyright (C) 2021 Atsushi Togo +# All rights reserved. +# +# This file is part of phonopy. +# +# Redistribution and use in source and binary forms, with or without +# modification, are permitted provided that the following conditions +# are met: +# +# * Redistributions of source code must retain the above copyright +# notice, this list of conditions and the following disclaimer. +# +# * Redistributions in binary form must reproduce the above copyright +# notice, this list of conditions and the following disclaimer in +# the documentation and/or other materials provided with the +# distribution. +# +# * Neither the name of the phonopy project nor the names of its +# contributors may be used to endorse or promote products derived +# from this software without specific prior written permission. +# +# THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS +# "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT +# LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS +# FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE +# COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, +# INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, +# BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; +# LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER +# CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT +# LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN +# ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE +# POSSIBILITY OF SUCH DAMAGE. diff --git a/phonopy/harmonic/derivative_dynmat.py b/phonopy/harmonic/derivative_dynmat.py index 4ddbbc36..b1cee26c 100644 --- a/phonopy/harmonic/derivative_dynmat.py +++ b/phonopy/harmonic/derivative_dynmat.py @@ -33,11 +33,16 @@ # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. +import warnings +from typing import Union + import numpy as np + +from phonopy.harmonic.dynamical_matrix import DynamicalMatrix, DynamicalMatrixNAC from phonopy.structure.cells import sparse_to_dense_svecs -class DerivativeOfDynamicalMatrix(object): +class DerivativeOfDynamicalMatrix: """Compute analytical derivative of dynamical matrix. This can be used dynamical matrix without NAC or with Wang-NAC. @@ -49,7 +54,7 @@ class DerivativeOfDynamicalMatrix(object): """ - def __init__(self, dynamical_matrix): + def __init__(self, dynamical_matrix: Union[DynamicalMatrix, DynamicalMatrixNAC]): """Init method. Parameters @@ -63,13 +68,13 @@ class DerivativeOfDynamicalMatrix(object): self._scell = self._dynmat.supercell self._pcell = self._dynmat.primitive - dtype = 'int_' + dtype = "int_" self._p2s_map = np.array(self._pcell.p2s_map, dtype=dtype) self._s2p_map = np.array(self._pcell.s2p_map, dtype=dtype) p2p_map = self._pcell.p2p_map self._s2pp_map = np.array( - [p2p_map[self._s2p_map[i]] for i in range(len(self._s2p_map))], - dtype=dtype) + [p2p_map[self._s2p_map[i]] for i in range(len(self._s2p_map))], dtype=dtype + ) svecs, multi = self._pcell.get_smallest_vectors() if self._pcell.store_dense_svecs: @@ -86,9 +91,9 @@ class DerivativeOfDynamicalMatrix(object): # 2. Python implementation self._derivative_order = None - def run(self, q, q_direction=None, lang='C'): + def run(self, q, q_direction=None, lang="C"): """Run at q.""" - if self._derivative_order is not None or lang != 'C': + if self._derivative_order is not None or lang != "C": self._run_py(q, q_direction=q_direction) else: self._run_c(q, q_direction=q_direction) @@ -116,15 +121,23 @@ class DerivativeOfDynamicalMatrix(object): def get_derivative_of_dynamical_matrix(self): """Return derivative of dynamical matrix.""" + warnings.warn( + "DerivativeOfDynamicalMatrix.get_derivative_of_dynamical_matrix() is " + "deprecated. Use d_dynamical_matrix attribute instead.", + DeprecationWarning, + ) return self.d_dynamical_matrix def _run_c(self, q, q_direction=None): import phonopy._phonopy as phonoc + num_patom = len(self._p2s_map) fc = self._force_constants - ddm = np.zeros((3, num_patom * 3, num_patom * 3), - dtype=("c%d" % (np.dtype('double').itemsize * 2))) + ddm = np.zeros( + (3, num_patom * 3, num_patom * 3), + dtype=("c%d" % (np.dtype("double").itemsize * 2)), + ) if self._dynmat.is_nac(): born = self._dynmat.born dielectric = self._dynmat.dielectric_constant @@ -132,7 +145,7 @@ class DerivativeOfDynamicalMatrix(object): if q_direction is None: q_dir = None else: - q_dir = np.array(q_direction, dtype='double', order='C') + q_dir = np.array(q_direction, dtype="double", order="C") else: born = None dielectric = None @@ -140,36 +153,37 @@ class DerivativeOfDynamicalMatrix(object): q_dir = None if fc.shape[0] == fc.shape[1]: # full fc - phonoc.derivative_dynmat(ddm.view(dtype='double'), - fc, - np.array(q, dtype='double'), - np.array(self._pcell.cell.T, - dtype='double', order='C'), - self._svecs, - self._multi, - self._pcell.masses, - self._s2p_map, - self._p2s_map, - nac_factor, - born, - dielectric, - q_dir) + phonoc.derivative_dynmat( + ddm.view(dtype="double"), + fc, + np.array(q, dtype="double"), + np.array(self._pcell.cell.T, dtype="double", order="C"), + self._svecs, + self._multi, + self._pcell.masses, + self._s2p_map, + self._p2s_map, + nac_factor, + born, + dielectric, + q_dir, + ) else: - phonoc.derivative_dynmat(ddm.view(dtype='double'), - fc, - np.array(q, dtype='double'), - np.array(self._pcell.cell.T, - dtype='double', order='C'), - self._svecs, - self._multi, - self._pcell.masses, - self._s2pp_map, - np.arange(len(self._p2s_map), - dtype='int_'), - nac_factor, - born, - dielectric, - q_dir) + phonoc.derivative_dynmat( + ddm.view(dtype="double"), + fc, + np.array(q, dtype="double"), + np.array(self._pcell.cell.T, dtype="double", order="C"), + self._svecs, + self._multi, + self._pcell.masses, + self._s2pp_map, + np.arange(len(self._p2s_map), dtype="int_"), + nac_factor, + born, + dielectric, + q_dir, + ) self._ddm = ddm @@ -193,16 +207,16 @@ class DerivativeOfDynamicalMatrix(object): else: num_elem = 3 - itemsize = np.dtype('double').itemsize - ddm = np.zeros((num_elem, 3 * num_patom, 3 * num_patom), - dtype=("c%d" % (itemsize * 2))) + itemsize = np.dtype("double").itemsize + ddm = np.zeros( + (num_elem, 3 * num_patom, 3 * num_patom), dtype=("c%d" % (itemsize * 2)) + ) for i, j in list(np.ndindex(num_patom, num_patom)): s_i = self._p2s_map[i] s_j = self._p2s_map[j] mass = np.sqrt(self._pcell.masses[i] * self._pcell.masses[j]) - ddm_local = np.zeros((num_elem, 3, 3), - dtype=("c%d" % (itemsize * 2))) + ddm_local = np.zeros((num_elem, 3, 3), dtype=("c%d" % (itemsize * 2))) for k in range(num_satom): if s_j != self._s2p_map[k]: @@ -210,14 +224,16 @@ class DerivativeOfDynamicalMatrix(object): multi = multiplicity[k, i] vecs_multi = vecs[k, i, :multi] - phase_multi = np.exp([np.vdot(vec, q) * 2j * np.pi - for vec in vecs_multi]) + phase_multi = np.exp( + [np.vdot(vec, q) * 2j * np.pi for vec in vecs_multi] + ) vecs_multi_cart = np.dot(vecs_multi, self._pcell.cell) coef_order1 = 2j * np.pi * vecs_multi_cart if self._derivative_order == 2: coef_order2 = [np.outer(co1, co1) for co1 in coef_order1] - coef = np.array([co2.ravel()[[0, 4, 8, 5, 2, 1]] - for co2 in coef_order2]) + coef = np.array( + [co2.ravel()[[0, 4, 8, 5, 2, 1]] for co2 in coef_order2] + ) else: coef = coef_order1 @@ -228,22 +244,22 @@ class DerivativeOfDynamicalMatrix(object): for ll in range(num_elem): ddm_elem = fc_elem * (coef[:, ll] * phase_multi).sum() - if (self._dynmat.is_nac() and - not self._derivative_order == 2): # noqa E129 + if ( + self._dynmat.is_nac() and not self._derivative_order == 2 + ): # noqa E129 ddm_elem += d_nac[ll, i, j] * phase_multi.sum() ddm_local[ll] += ddm_elem / mass / multi - ddm[:, (i * 3):(i * 3 + 3), (j * 3):(j * 3 + 3)] = ddm_local + ddm[:, (i * 3) : (i * 3 + 3), (j * 3) : (j * 3 + 3)] = ddm_local # Impose Hermite condition - self._ddm = np.array([(ddm[i] + ddm[i].conj().T) / 2 - for i in range(num_elem)]) + self._ddm = np.array([(ddm[i] + ddm[i].conj().T) / 2 for i in range(num_elem)]) def _nac(self, q_direction): """nac_term = (A1 (x) A2) / B * coef.""" num_atom = self._pcell.get_number_of_atoms() - nac_q = np.zeros((num_atom, num_atom, 3, 3), dtype='double') + nac_q = np.zeros((num_atom, num_atom, 3, 3), dtype="double") if (np.abs(q_direction) < 1e-5).all(): return nac_q @@ -267,7 +283,7 @@ class DerivativeOfDynamicalMatrix(object): def _d_nac(self, q_direction): num_atom = self._pcell.get_number_of_atoms() - d_nac_q = np.zeros((3, num_atom, num_atom, 3, 3), dtype='double') + d_nac_q = np.zeros((3, num_atom, num_atom, 3, 3), dtype="double") if (np.abs(q_direction) < 1e-5).all(): return d_nac_q @@ -287,8 +303,8 @@ class DerivativeOfDynamicalMatrix(object): A_j = self._A(q, Z, j) dA_j = self._dA(Z, j, xyz) d_nac_q[xyz, i, j] = ( - (np.outer(dA_i, A_j) + np.outer(A_i, dA_j)) / B - - np.outer(A_i, A_j) * dB / B ** 2) + np.outer(dA_i, A_j) + np.outer(A_i, dA_j) + ) / B - np.outer(A_i, A_j) * dB / B ** 2 num_satom = self._scell.get_number_of_atoms() N = num_satom // num_atom diff --git a/phonopy/harmonic/displacement.py b/phonopy/harmonic/displacement.py index 4fa6737c..122fbfc1 100644 --- a/phonopy/harmonic/displacement.py +++ b/phonopy/harmonic/displacement.py @@ -1,3 +1,4 @@ +"""Routines to handle displacements in supercells.""" # Copyright (C) 2011 Atsushi Togo # All rights reserved. # @@ -34,49 +35,50 @@ import numpy as np -directions_axis = np.array([[1, 0, 0], - [0, 1, 0], - [0, 0, 1]]) +directions_axis = np.array([[1, 0, 0], [0, 1, 0], [0, 0, 1]]) -directions_diag = np.array([[1, 0, 0], - [0, 1, 0], - [0, 0, 1], - [1, 1, 0], - [1, 0, 1], - [0, 1, 1], - [1, -1, 0], - [1, 0, -1], - [0, 1, -1], - [1, 1, 1], - [1, 1, -1], - [1, -1, 1], - [-1, 1, 1]]) +directions_diag = np.array( + [ + [1, 0, 0], + [0, 1, 0], + [0, 0, 1], + [1, 1, 0], + [1, 0, 1], + [0, 1, 1], + [1, -1, 0], + [1, 0, -1], + [0, 1, -1], + [1, 1, 1], + [1, 1, -1], + [1, -1, 1], + [-1, 1, 1], + ] +) -def directions_to_displacement_dataset(displacement_directions, - distance, - supercell): +def directions_to_displacement_dataset(displacement_directions, distance, supercell): + """Transform displacement directions to displacements in Cartesian coordinates.""" lattice = supercell.get_cell() first_atoms = [] for disp in displacement_directions: direction = disp[1:] disp_cartesian = np.dot(direction, lattice) disp_cartesian *= distance / np.linalg.norm(disp_cartesian) - first_atoms.append({'number': int(disp[0]), - 'displacement': disp_cartesian.tolist()}) + first_atoms.append( + {"number": int(disp[0]), "displacement": disp_cartesian.tolist()} + ) displacement_dataset = { - 'natom': supercell.get_number_of_atoms(), - 'first_atoms': first_atoms} + "natom": supercell.get_number_of_atoms(), + "first_atoms": first_atoms, + } return displacement_dataset -def get_least_displacements(symmetry, - is_plusminus='auto', - is_diagonal=True, - is_trigonal=False, - log_level=0): - """Return a set of displacements +def get_least_displacements( + symmetry, is_plusminus="auto", is_diagonal=True, is_trigonal=False, log_level=0 +): + """Return a set of displacements. Returns ------- @@ -110,53 +112,44 @@ def get_least_displacements(symmetry, for v in rot: print("%2d %2d %2d" % tuple(v)) - for disp in get_displacement(site_symmetry, - directions, - is_trigonal, - log_level): - displacements.append([atom_num, - disp[0], disp[1], disp[2]]) - if is_plusminus == 'auto': + for disp in get_displacement(site_symmetry, directions, is_trigonal, log_level): + displacements.append([atom_num, disp[0], disp[1], disp[2]]) + if is_plusminus == "auto": if is_minus_displacement(disp, site_symmetry): - displacements.append([atom_num, - -disp[0], -disp[1], -disp[2]]) + displacements.append([atom_num, -disp[0], -disp[1], -disp[2]]) elif is_plusminus is True: - displacements.append([atom_num, - -disp[0], -disp[1], -disp[2]]) + displacements.append([atom_num, -disp[0], -disp[1], -disp[2]]) return displacements -def get_displacement(site_symmetry, - directions=directions_diag, - is_trigonal=False, - log_level=0): +def get_displacement( + site_symmetry, directions=directions_diag, is_trigonal=False, log_level=0 +): + """Return displacement directions for one atom.""" # One - sitesym_num, disp = get_displacement_one(site_symmetry, - directions) + sitesym_num, disp = _get_displacement_one(site_symmetry, directions) if disp is not None: if log_level > 2: print("Site symmetry used to expand a direction %s" % disp[0]) print(site_symmetry[sitesym_num]) return disp # Two - sitesym_num, disps = get_displacement_two(site_symmetry, - directions) + sitesym_num, disps = _get_displacement_two(site_symmetry, directions) if disps is not None: if log_level > 2: - print("Site symmetry used to expand directions %s %s" % - (disps[0], disps[1])) + print( + "Site symmetry used to expand directions %s %s" % (disps[0], disps[1]) + ) print(site_symmetry[sitesym_num]) if is_trigonal: disps_new = [disps[0]] - if is_trigonal_axis(site_symmetry[sitesym_num]): + if _is_trigonal_axis(site_symmetry[sitesym_num]): if log_level > 2: print("Trigonal axis is found.") - disps_new.append(np.dot(disps[0], - site_symmetry[sitesym_num].T)) - disps_new.append(np.dot(disps_new[1], - site_symmetry[sitesym_num].T)) + disps_new.append(np.dot(disps[0], site_symmetry[sitesym_num].T)) + disps_new.append(np.dot(disps_new[1], site_symmetry[sitesym_num].T)) disps_new.append(disps[1]) return disps_new else: @@ -165,25 +158,33 @@ def get_displacement(site_symmetry, return [directions[0], directions[1], directions[2]] -def get_displacement_one(site_symmetry, - directions=directions_diag): +def _get_displacement_one(site_symmetry, directions=directions_diag): + """Return one displacement. + + This method tries to find three linearly independent displacements by + applying site symmetry to an input displacement. + + """ for direction in directions: rot_directions = [] for r in site_symmetry: rot_directions.append(np.dot(direction, r.T)) num_sitesym = len(site_symmetry) for i in range(num_sitesym): - for j in range(i+1, num_sitesym): - det = determinant(direction, - rot_directions[i], - rot_directions[j]) + for j in range(i + 1, num_sitesym): + det = _determinant(direction, rot_directions[i], rot_directions[j]) if det != 0: return i, [direction] return None, None -def get_displacement_two(site_symmetry, - directions=directions_diag): +def _get_displacement_two(site_symmetry, directions=directions_diag): + """Return one displacement. + + This method tries to find three linearly independent displacements by + applying site symmetry to two input displacements. + + """ for direction in directions: rot_directions = [] for r in site_symmetry: @@ -191,15 +192,14 @@ def get_displacement_two(site_symmetry, num_sitesym = len(site_symmetry) for i in range(num_sitesym): for second_direction in directions: - det = determinant(direction, - rot_directions[i], - second_direction) + det = _determinant(direction, rot_directions[i], second_direction) if det != 0: return i, [direction, second_direction] return None, None def is_minus_displacement(direction, site_symmetry): + """Symmetrically check if minus displacement is necessary or not.""" is_minus = True for r in site_symmetry: rot_direction = np.dot(direction, r.T) @@ -211,7 +211,12 @@ def is_minus_displacement(direction, site_symmetry): return is_minus -def is_trigonal_axis(r): +def _is_trigonal_axis(r): + """Check three folded rotation. + + True if r^3 = identity. + + """ r3 = np.dot(np.dot(r, r), r) if (r3 == np.eye(3, dtype=int)).all(): return True @@ -219,51 +224,55 @@ def is_trigonal_axis(r): return False -def determinant(a, b, c): - det = (a[0] * b[1] * c[2] - a[0] * b[2] * c[1] - + a[1] * b[2] * c[0] - a[1] * b[0] * c[2] - + a[2] * b[0] * c[1] - a[2] * b[1] * c[0]) +def _determinant(a, b, c): + """Return determinant of 3x3 matrix of [a, b, c].""" + det = ( + a[0] * b[1] * c[2] + - a[0] * b[2] * c[1] + + a[1] * b[2] * c[0] + - a[1] * b[0] * c[2] + + a[2] * b[0] * c[1] + - a[2] * b[1] * c[0] + ) return det -def get_random_displacements_dataset(num_supercells, - distance, - num_atoms, - random_seed=None): - if (np.issubdtype(type(random_seed), np.integer) and - random_seed >= 0 and random_seed < 2 ** 32): +def get_random_displacements_dataset( + num_supercells, distance, num_atoms, random_seed=None +): + """Return random displacements at constant displacement distance.""" + if ( + np.issubdtype(type(random_seed), np.integer) + and random_seed >= 0 + and random_seed < 2 ** 32 + ): seed = random_seed else: seed = None - disps = get_random_directions(num_atoms * num_supercells, - random_seed=random_seed) * distance - supercell_disps = np.array(disps.reshape(num_supercells, num_atoms, 3), - dtype='double', order='C') - dataset = {'displacements': supercell_disps} + disps = ( + _get_random_directions(num_atoms * num_supercells, random_seed=random_seed) + * distance + ) + supercell_disps = np.array( + disps.reshape(num_supercells, num_atoms, 3), dtype="double", order="C" + ) + dataset = {"displacements": supercell_disps} if seed is not None: - dataset['random_seed'] = seed + dataset["random_seed"] = seed return dataset -def get_random_directions(num_atoms, random_seed=None): - """Returns random directions in sphere with radius 1""" - - if (np.issubdtype(type(random_seed), np.integer) and - random_seed >= 0 and random_seed < 2 ** 32): +def _get_random_directions(num_atoms, random_seed=None): + """Return random directions in sphere with radius 1.""" + if ( + np.issubdtype(type(random_seed), np.integer) + and random_seed >= 0 + and random_seed < 2 ** 32 + ): np.random.seed(random_seed) xy = np.random.randn(3, num_atoms) r = np.sqrt((xy ** 2).sum(axis=0)) return (xy / r).T - - -def print_displacements(symmetry, - directions=directions_diag): - displacements = get_least_displacements(symmetry, directions) - print("Least displacements:") - print("Atom Directions") - print("----------------------------") - for key in displacements: - print("%4d %s" % (key + 1, displacements[key])) diff --git a/phonopy/harmonic/dynamical_matrix.py b/phonopy/harmonic/dynamical_matrix.py index f8311d4a..87b6a1fc 100644 --- a/phonopy/harmonic/dynamical_matrix.py +++ b/phonopy/harmonic/dynamical_matrix.py @@ -36,58 +36,16 @@ import sys import warnings -from phonopy.structure.cells import sparse_to_dense_svecs -from phonopy.harmonic.dynmat_to_fc import DynmatToForceConstants +from typing import Type, Union + import numpy as np - -def get_dynamical_matrix(fc2, - supercell, - primitive, - nac_params=None, - frequency_scale_factor=None, - decimals=None, - symprec=1e-5, - log_level=0): - """Return dynamical matrix. - - The instance of a class inherited from DynamicalMatrix will be returned - depending on paramters. - - """ - if frequency_scale_factor is None: - _fc2 = fc2 - else: - _fc2 = fc2 * frequency_scale_factor ** 2 - - if nac_params is None: - dm = DynamicalMatrix( - supercell, - primitive, - _fc2, - decimals=decimals) - else: - if 'method' not in nac_params: - method = 'gonze' - else: - method = nac_params['method'] - - if method == 'wang': - DM_cls = DynamicalMatrixWang - else: - DM_cls = DynamicalMatrixGL - dm = DM_cls( - supercell, - primitive, - _fc2, - decimals=decimals, - symprec=symprec, - log_level=log_level) - dm.nac_params = nac_params - return dm +from phonopy.harmonic.dynmat_to_fc import DynmatToForceConstants +from phonopy.structure.atoms import PhonopyAtoms +from phonopy.structure.cells import Primitive, sparse_to_dense_svecs -class DynamicalMatrix(object): +class DynamicalMatrix: """Dynamical matrix base class. When prmitive and supercell lattices are L_p and L_s, respectively, @@ -108,8 +66,8 @@ class DynamicalMatrix(object): primitive: Primitive Primitive cell instance. Note that Primitive is inherited from PhonopyAtoms. - supercell: Supercell - Supercell instance. Note that Supercell is inherited from PhonopyAtoms. + supercell: PhonopyAtoms. + Supercell instance. force_constants: ndarray Supercell force constants. Full and compact shapes of arrays are supported. @@ -126,16 +84,18 @@ class DynamicalMatrix(object): # Non analytical term correction _nac = False - def __init__(self, - supercell, - primitive, - force_constants, - decimals=None): + def __init__( + self, + supercell: PhonopyAtoms, + primitive: Primitive, + force_constants, + decimals=None, + ): """Init method. Parameters ---------- - supercell : Supercell + supercell : PhonopyAtoms. Supercell. primitive : Primitive Primitive cell. @@ -156,14 +116,14 @@ class DynamicalMatrix(object): self._force_constants = None self._set_force_constants(force_constants) - self._dtype_complex = ("c%d" % (np.dtype('double').itemsize * 2)) + self._dtype_complex = "c%d" % (np.dtype("double").itemsize * 2) - self._p2s_map = np.array(self._pcell.p2s_map, dtype='int_') - self._s2p_map = np.array(self._pcell.s2p_map, dtype='int_') + self._p2s_map = np.array(self._pcell.p2s_map, dtype="int_") + self._s2p_map = np.array(self._pcell.s2p_map, dtype="int_") p2p_map = self._pcell.p2p_map self._s2pp_map = np.array( - [p2p_map[self._s2p_map[i]] for i in range(len(self._s2p_map))], - dtype='int_') + [p2p_map[self._s2p_map[i]] for i in range(len(self._s2p_map))], dtype="int_" + ) svecs, multi = self._pcell.get_smallest_vectors() if self._pcell.store_dense_svecs: self._svecs = svecs @@ -177,8 +137,9 @@ class DynamicalMatrix(object): def get_dimension(self): """Return number of bands.""" - warnings.warn("DynamicalMatrix.get_dimension() is deprecated.", - DeprecationWarning) + warnings.warn( + "DynamicalMatrix.get_dimension() is deprecated.", DeprecationWarning + ) return len(self._pcell) * 3 @property @@ -188,9 +149,11 @@ class DynamicalMatrix(object): def get_decimals(self): """Return number of decimals of dynamical matrix values.""" - warnings.warn("DynamicalMatrix.get_decimals() is deprecated." - "Use DynamicalMatrix.decimals attribute.", - DeprecationWarning) + warnings.warn( + "DynamicalMatrix.get_decimals() is deprecated." + "Use DynamicalMatrix.decimals attribute.", + DeprecationWarning, + ) return self.decimals @property @@ -200,21 +163,25 @@ class DynamicalMatrix(object): def get_supercell(self): """Return supercell.""" - warnings.warn("DynamicalMatrix.get_supercell() is deprecated." - "Use DynamicalMatrix.supercell attribute.", - DeprecationWarning) + warnings.warn( + "DynamicalMatrix.get_supercell() is deprecated." + "Use DynamicalMatrix.supercell attribute.", + DeprecationWarning, + ) return self.supercell @property - def primitive(self): + def primitive(self) -> Primitive: """Return primitive cell.""" return self._pcell def get_primitive(self): """Return primitive cell.""" - warnings.warn("DynamicalMatrix.get_primitive() is deprecated." - "Use DynamicalMatrix.primitive attribute.", - DeprecationWarning) + warnings.warn( + "DynamicalMatrix.get_primitive() is deprecated." + "Use DynamicalMatrix.primitive attribute.", + DeprecationWarning, + ) return self.primitive @property @@ -224,9 +191,11 @@ class DynamicalMatrix(object): def get_force_constants(self): """Return supercell force constants.""" - warnings.warn("DynamicalMatrix.get_force_constants() is deprecated." - "Use DynamicalMatrix.force_constants attribute.", - DeprecationWarning) + warnings.warn( + "DynamicalMatrix.get_force_constants() is deprecated." + "Use DynamicalMatrix.force_constants attribute.", + DeprecationWarning, + ) return self.force_constants @property @@ -252,13 +221,15 @@ class DynamicalMatrix(object): def get_dynamical_matrix(self): """Return dynamcial matrix calculated at q.""" - warnings.warn("DynamicalMatrix.get_get_dynamical_matrix() is " - "deprecated." - "Use DynamicalMatrix.get_dynamical_matrix attribute.", - DeprecationWarning) + warnings.warn( + "DynamicalMatrix.get_get_dynamical_matrix() is " + "deprecated." + "Use DynamicalMatrix.get_dynamical_matrix attribute.", + DeprecationWarning, + ) return self.dynamical_matrix - def run(self, q, lang='C'): + def run(self, q, lang="C"): """Run dynamical matrix calculation at a q-point. q : array_like @@ -270,27 +241,30 @@ class DynamicalMatrix(object): def set_dynamical_matrix(self, q): """Run dynamical matrix calculation at a q-point.""" - warnings.warn("DynamicalMatrix.set_dynamical_matrix() is deprecated." - "Use DynamicalMatrix.run().", - DeprecationWarning) + warnings.warn( + "DynamicalMatrix.set_dynamical_matrix() is deprecated." + "Use DynamicalMatrix.run().", + DeprecationWarning, + ) self.run(q) - def _run(self, q, lang='C'): - if lang == 'C': - import phonopy._phonopy as phonoc # noqa F401 + def _run(self, q, lang="C"): + if lang == "C": self._run_c_dynamical_matrix(q) else: self._run_py_dynamical_matrix(q) def _set_force_constants(self, fc): - if (type(fc) is np.ndarray and - fc.dtype is np.double and - fc.flags.aligned and - fc.flags.owndata and - fc.flags.c_contiguous): # noqa E129 + if ( + type(fc) is np.ndarray + and fc.dtype is np.double + and fc.flags.aligned + and fc.flags.owndata + and fc.flags.c_contiguous + ): # noqa E129 self._force_constants = fc else: - self._force_constants = np.array(fc, dtype='double', order='C') + self._force_constants = np.array(fc, dtype="double", order="C") def _run_c_dynamical_matrix(self, q): import phonopy._phonopy as phonoc @@ -298,24 +272,25 @@ class DynamicalMatrix(object): fc = self._force_constants mass = self._pcell.masses size_prim = len(mass) - dm = np.zeros((size_prim * 3, size_prim * 3), - dtype=self._dtype_complex) + dm = np.zeros((size_prim * 3, size_prim * 3), dtype=self._dtype_complex) if fc.shape[0] == fc.shape[1]: # full-fc s2p_map = self._s2p_map p2s_map = self._p2s_map else: # compact-fc s2p_map = self._s2pp_map - p2s_map = np.arange(len(self._p2s_map), dtype='int_') + p2s_map = np.arange(len(self._p2s_map), dtype="int_") - phonoc.dynamical_matrix(dm.view(dtype='double'), - fc, - np.array(q, dtype='double'), - self._svecs, - self._multi, - mass, - s2p_map, - p2s_map) + phonoc.dynamical_matrix( + dm.view(dtype="double"), + fc, + np.array(q, dtype="double"), + self._svecs, + self._multi, + mass, + s2p_map, + p2s_map, + ) # Data of dm array are stored in memory by the C order of # (size_prim * 3, size_prim * 3, 2), where the last 2 means @@ -357,7 +332,7 @@ class DynamicalMatrix(object): for k in range(len(self._scell)): if s_j == self._s2p_map[k]: m, adrs = multi[k][i] - svecs_at = svecs[adrs:adrs + m] + svecs_at = svecs[adrs : adrs + m] phase = [] for ll in range(m): vec = svecs_at[ll] @@ -365,7 +340,7 @@ class DynamicalMatrix(object): phase_factor = np.exp(phase).sum() dm_local += fc_elem[k] * phase_factor / sqrt_mm / m - dm[(i*3):(i*3+3), (j*3):(j*3+3)] += dm_local + dm[(i * 3) : (i * 3 + 3), (j * 3) : (j * 3 + 3)] += dm_local # Impose Hermisian condition self._dynamical_matrix = (dm + dm.conj().transpose()) / 2 @@ -376,18 +351,20 @@ class DynamicalMatrixNAC(DynamicalMatrix): _nac = True - def __init__(self, - supercell, - primitive, - force_constants, - symprec=1e-5, - decimals=None, - log_level=0): + def __init__( + self, + supercell: PhonopyAtoms, + primitive: Primitive, + force_constants, + symprec=1e-5, + decimals=None, + log_level=0, + ): """Init method. Parameters ---------- - supercell : Supercell + supercell : PhonopyAtoms Supercell. primitive : Primitive Primitive cell. @@ -405,11 +382,7 @@ class DynamicalMatrixNAC(DynamicalMatrix): Log level. """ - super(DynamicalMatrixNAC, self).__init__( - supercell, - primitive, - force_constants, - decimals=decimals) + super().__init__(supercell, primitive, force_constants, decimals=decimals) self._symprec = symprec self._log_level = log_level @@ -448,7 +421,8 @@ class DynamicalMatrixNAC(DynamicalMatrix): warnings.warn( "DynamicalMatrixNAC.get_born_effective_charges() is deprecated." "Use DynamicalMatrixNAC.born attribute.", - DeprecationWarning) + DeprecationWarning, + ) return self.born @property @@ -458,9 +432,11 @@ class DynamicalMatrixNAC(DynamicalMatrix): def get_nac_factor(self): """Return NAC unit conversion factor.""" - warnings.warn("DynamicalMatrixNAC.get_nac_factor() is deprecated." - "Use DynamicalMatrixNAC.nac_factor attribute.", - DeprecationWarning) + warnings.warn( + "DynamicalMatrixNAC.get_nac_factor() is deprecated." + "Use DynamicalMatrixNAC.nac_factor attribute.", + DeprecationWarning, + ) return self.nac_factor @property @@ -473,7 +449,8 @@ class DynamicalMatrixNAC(DynamicalMatrix): warnings.warn( "DynamicalMatrixNAC.get_dielectric_constant() is deprecated." "Use DynamicalMatrixNAC.dielectric_constant attribute.", - DeprecationWarning) + DeprecationWarning, + ) return self.dielectric_constant @property @@ -483,17 +460,17 @@ class DynamicalMatrixNAC(DynamicalMatrix): def get_nac_method(self): """Return NAC method name.""" - warnings.warn("DynamicalMatrixNAC.get_nac_method() is deprecated." - "Use DynamicalMatrixNAC.nac_method attribute.", - DeprecationWarning) + warnings.warn( + "DynamicalMatrixNAC.get_nac_method() is deprecated." + "Use DynamicalMatrixNAC.nac_method attribute.", + DeprecationWarning, + ) return self.nac_method @property def nac_params(self): """Return NAC basic parameters.""" - return {'born': self.born, - 'factor': self.factor, - 'dielectric': self.dielectric} + return {"born": self.born, "factor": self.factor, "dielectric": self.dielectric} @nac_params.setter def nac_params(self, nac_params): @@ -505,7 +482,8 @@ class DynamicalMatrixNAC(DynamicalMatrix): warnings.warn( "DynamicalMatrixNAC.set_nac_params() is deprecated." "Use DynamicalMatrixNAC.nac_params attribute instead.", - DeprecationWarning) + DeprecationWarning, + ) self.nac_params = nac_params @property @@ -523,21 +501,21 @@ class DynamicalMatrixNAC(DynamicalMatrix): def _set_basic_nac_params(self, nac_params): """Set basic NAC parameters.""" - self._born = np.array(nac_params['born'], dtype='double', order='C') - self._unit_conversion = nac_params['factor'] - self._dielectric = np.array(nac_params['dielectric'], - dtype='double', order='C') + self._born = np.array(nac_params["born"], dtype="double", order="C") + self._unit_conversion = nac_params["factor"] + self._dielectric = np.array(nac_params["dielectric"], dtype="double", order="C") def set_dynamical_matrix(self, q, q_direction=None): """Run dynamical matrix calculation at q-point.""" warnings.warn( "DynamicalMatrixNAC.set_dynamical_matrix() is deprecated." "Use DynamicalMatrixNAC.run().", - DeprecationWarning) + DeprecationWarning, + ) self.run(q, q_direction=q_direction) def _get_charge_sum(self, num_atom, q, born): - nac_q = np.zeros((num_atom, num_atom, 3, 3), dtype='double', order='C') + nac_q = np.zeros((num_atom, num_atom, 3, 3), dtype="double", order="C") A = np.dot(q, born) for i in range(num_atom): for j in range(num_atom): @@ -545,8 +523,9 @@ class DynamicalMatrixNAC(DynamicalMatrix): return nac_q def _get_constant_factor(self, q, dielectric, volume, unit_conversion): - return (unit_conversion * 4.0 * np.pi / volume / - np.dot(q.T, np.dot(dielectric, q))) + return ( + unit_conversion * 4.0 * np.pi / volume / np.dot(q.T, np.dot(dielectric, q)) + ) def _compute_dynamical_matrix(self, q_red, q_direction): raise NotImplementedError() @@ -555,17 +534,19 @@ class DynamicalMatrixNAC(DynamicalMatrix): class DynamicalMatrixGL(DynamicalMatrixNAC): """Non analytical term correction (NAC) by Gonze and Lee.""" - _method = 'gonze' + _method = "gonze" - def __init__(self, - supercell, - primitive, - force_constants, - nac_params=None, - num_G_points=None, # For Gonze NAC - decimals=None, - symprec=1e-5, - log_level=0): + def __init__( + self, + supercell: PhonopyAtoms, + primitive: Primitive, + force_constants, + nac_params=None, + num_G_points=None, # For Gonze NAC + decimals=None, + symprec=1e-5, + log_level=0, + ): """Init method. Parameters @@ -588,13 +569,14 @@ class DynamicalMatrixGL(DynamicalMatrixNAC): Log level. """ - super(DynamicalMatrixGL, self).__init__( + super().__init__( supercell, primitive, force_constants, symprec=symprec, decimals=decimals, - log_level=log_level) + log_level=log_level, + ) # For the method by Gonze et al. self._Gonze_force_constants = None @@ -613,18 +595,21 @@ class DynamicalMatrixGL(DynamicalMatrixNAC): @property def Gonze_nac_dataset(self): """Return Gonze-Lee NAC dataset.""" - return (self._Gonze_force_constants, - self._dd_q0, - self._G_cutoff, - self._G_list, - self._Lambda) + return ( + self._Gonze_force_constants, + self._dd_q0, + self._G_cutoff, + self._G_list, + self._Lambda, + ) def get_Gonze_nac_dataset(self): """Return Gonze-Lee NAC dataset.""" warnings.warn( "DynamicalMatrixGL.get_Gonze_nac_dataset() is deprecated." "Use DynamicalMatrixGL.Gonze_nac_dataset attribute instead.", - DeprecationWarning) + DeprecationWarning, + ) return self.Gonze_nac_dataset def _set_nac_params(self, nac_params): @@ -634,18 +619,19 @@ class DynamicalMatrixGL(DynamicalMatrixNAC): """ self._set_basic_nac_params(nac_params) - if 'G_cutoff' in nac_params: - self._G_cutoff = nac_params['G_cutoff'] + if "G_cutoff" in nac_params: + self._G_cutoff = nac_params["G_cutoff"] else: - self._G_cutoff = (3 * self._num_G_points / (4 * np.pi) / - self._pcell.volume) ** (1.0 / 3) + self._G_cutoff = ( + 3 * self._num_G_points / (4 * np.pi) / self._pcell.volume + ) ** (1.0 / 3) self._G_list = self._get_G_list(self._G_cutoff) - if 'Lambda' in nac_params: - self._Lambda = nac_params['Lambda'] + if "Lambda" in nac_params: + self._Lambda = nac_params["Lambda"] else: exp_cutoff = 1e-10 GeG = self._G_cutoff ** 2 * np.trace(self._dielectric) / 3 - self._Lambda = np.sqrt(- GeG / 4 / np.log(exp_cutoff)) + self._Lambda = np.sqrt(-GeG / 4 / np.log(exp_cutoff)) # self._H = self._get_H() @@ -658,16 +644,19 @@ class DynamicalMatrixGL(DynamicalMatrixNAC): """ try: import phonopy._phonopy as phonoc # noqa F401 + self._run_c_recip_dipole_dipole_q0() except ImportError: - print("Python version of dipole-dipole calculation is not well " - "implemented.") + print( + "Python version of dipole-dipole calculation is not well " + "implemented." + ) sys.exit(1) fc_shape = self._force_constants.shape - d2f = DynmatToForceConstants(self._pcell, - self._scell, - is_full_fc=(fc_shape[0] == fc_shape[1])) + d2f = DynmatToForceConstants( + self._pcell, self._scell, is_full_fc=(fc_shape[0] == fc_shape[1]) + ) dynmat = [] num_q = len(d2f.commensurate_points) for i, q_red in enumerate(d2f.commensurate_points): @@ -685,19 +674,22 @@ class DynamicalMatrixGL(DynamicalMatrixNAC): def show_nac_message(self): """Show message on Gonze-Lee NAC method.""" - print("Use NAC by Gonze et al. (no real space sum in current " - "implementation)") + print( + "Use NAC by Gonze et al. (no real space sum in current " "implementation)" + ) print(" PRB 50, 13035(R) (1994), PRB 55, 10355 (1997)") - print(" G-cutoff distance: %4.2f, Number of G-points: %d, " - "Lambda: %4.2f" - % (self._G_cutoff, len(self._G_list), self._Lambda)) + print( + " G-cutoff distance: %4.2f, Number of G-points: %d, " + "Lambda: %4.2f" % (self._G_cutoff, len(self._G_list), self._Lambda) + ) def show_Gonze_nac_message(self): """Show message on Gonze-Lee NAC method.""" warnings.warn( "DynamicalMatrixGL.show_Gonze_nac_message() is deprecated." "Use DynamicalMatrixGL.show_nac_message instead.", - DeprecationWarning) + DeprecationWarning, + ) self.show_nac_message() def _compute_dynamical_matrix(self, q_red, q_direction): @@ -716,19 +708,21 @@ class DynamicalMatrixGL(DynamicalMatrixNAC): def _get_Gonze_dipole_dipole(self, q_red, q_direction): rec_lat = np.linalg.inv(self._pcell.cell) # column vectors - q_cart = np.array(np.dot(q_red, rec_lat.T), dtype='double') + q_cart = np.array(np.dot(q_red, rec_lat.T), dtype="double") if q_direction is None: q_dir_cart = None else: - q_dir_cart = np.array(np.dot(q_direction, rec_lat.T), - dtype='double') + q_dir_cart = np.array(np.dot(q_direction, rec_lat.T), dtype="double") try: import phonopy._phonopy as phonoc # noqa F401 + C_recip = self._get_c_recip_dipole_dipole(q_cart, q_dir_cart) except ImportError: - print("Python version of dipole-dipole calculation is not well " - "implemented.") + print( + "Python version of dipole-dipole calculation is not well " + "implemented." + ) sys.exit(1) # Mass weighted @@ -757,21 +751,21 @@ class DynamicalMatrixGL(DynamicalMatrixNAC): pos = self._pcell.positions num_atom = len(pos) volume = self._pcell.volume - dd = np.zeros((num_atom, 3, num_atom, 3), - dtype=self._dtype_complex, order='C') + dd = np.zeros((num_atom, 3, num_atom, 3), dtype=self._dtype_complex, order="C") phonoc.recip_dipole_dipole( - dd.view(dtype='double'), - self._dd_q0.view(dtype='double'), + dd.view(dtype="double"), + self._dd_q0.view(dtype="double"), self._G_list, q_cart, q_dir_cart, self._born, self._dielectric, - np.array(pos, dtype='double', order='C'), + np.array(pos, dtype="double", order="C"), self._unit_conversion * 4.0 * np.pi / volume, self._Lambda, - self._symprec) + self._symprec, + ) return dd def _run_c_recip_dipole_dipole_q0(self): @@ -782,18 +776,18 @@ class DynamicalMatrixGL(DynamicalMatrixNAC): """ import phonopy._phonopy as phonoc - pos = self._pcell.get_positions() - self._dd_q0 = np.zeros((len(pos), 3, 3), - dtype=self._dtype_complex, order='C') + pos = self._pcell.positions + self._dd_q0 = np.zeros((len(pos), 3, 3), dtype=self._dtype_complex, order="C") phonoc.recip_dipole_dipole_q0( - self._dd_q0.view(dtype='double'), + self._dd_q0.view(dtype="double"), self._G_list, self._born, self._dielectric, - np.array(pos, dtype='double', order='C'), + np.array(pos, dtype="double", order="C"), self._Lambda, - self._symprec) + self._symprec, + ) # Limiting contribution # inv_eps = np.linalg.inv(self._dielectric) @@ -806,8 +800,7 @@ class DynamicalMatrixGL(DynamicalMatrixNAC): pos = self._pcell.positions num_atom = len(self._pcell) volume = self._pcell.volume - C = np.zeros((num_atom, 3, num_atom, 3), - dtype=self._dtype_complex, order='C') + C = np.zeros((num_atom, 3, num_atom, 3), dtype=self._dtype_complex, order="C") for q_K in K_list: if np.linalg.norm(q_K) < self._symprec: @@ -818,33 +811,33 @@ class DynamicalMatrixGL(DynamicalMatrixNAC): else: dq_K = q_K - Z_mat = (self._get_charge_sum(num_atom, dq_K, self._born) * - self._get_constant_factor(dq_K, - self._dielectric, - volume, - self._unit_conversion)) + Z_mat = self._get_charge_sum( + num_atom, dq_K, self._born + ) * self._get_constant_factor( + dq_K, self._dielectric, volume, self._unit_conversion + ) for i in range(num_atom): - dpos = - pos + pos[i] + dpos = -pos + pos[i] phase_factor = np.exp(2j * np.pi * np.dot(dpos, q_K)) for j in range(num_atom): - C[i, :, j, :] += Z_mat[i, j] * phase_factor[j] + C[i, :, j, :] += Z_mat[i, j] * phase_factor[j] for q_K in K_list: q_G = q_K - q if np.linalg.norm(q_G) < self._symprec: continue - Z_mat = (self._get_charge_sum(num_atom, q_G, self._born) * - self._get_constant_factor(q_G, - self._dielectric, - volume, - self._unit_conversion)) + Z_mat = self._get_charge_sum( + num_atom, q_G, self._born + ) * self._get_constant_factor( + q_G, self._dielectric, volume, self._unit_conversion + ) for i in range(num_atom): - C_i = np.zeros((3, 3), dtype=self._dtype_complex, order='C') - dpos = - pos + pos[i] + C_i = np.zeros((3, 3), dtype=self._dtype_complex, order="C") + dpos = -pos + pos[i] phase_factor = np.exp(2j * np.pi * np.dot(dpos, q_G)) for j in range(num_atom): C_i += Z_mat[i, j] * phase_factor[j] - C[i, :, i, :] -= C_i + C[i, :, i, :] -= C_i return C @@ -853,8 +846,7 @@ class DynamicalMatrixGL(DynamicalMatrixNAC): # g_rad must be greater than 0 for broadcasting. G_vec_list = self._get_G_vec_list(g_rad, rec_lat) G_norm2 = ((G_vec_list) ** 2).sum(axis=1) - return np.array(G_vec_list[G_norm2 < G_cutoff ** 2], - dtype='double', order='C') + return np.array(G_vec_list[G_norm2 < G_cutoff ** 2], dtype="double", order="C") def _get_G_vec_list(self, g_rad, rec_lat): pts = np.arange(-g_rad, g_rad + 1) @@ -877,22 +869,23 @@ class DynamicalMatrixGL(DynamicalMatrixNAC): try: from scipy.special import erfc + erfc_y = erfc(y) except ImportError: from math import erfc + erfc_y = np.zeros_like(y) for i in np.ndindex(y.shape): erfc_y[i] = erfc(y[i]) - with np.errstate(divide='ignore', invalid='ignore'): - A = (3 * erfc_y / y3 + 2 / np.sqrt(np.pi) - * exp_y2 * (3 / y2 + 2)) / y2 + with np.errstate(divide="ignore", invalid="ignore"): + A = (3 * erfc_y / y3 + 2 / np.sqrt(np.pi) * exp_y2 * (3 / y2 + 2)) / y2 A[A == np.inf] = 0 A = np.nan_to_num(A) B = erfc_y / y3 + 2 / np.sqrt(np.pi) * exp_y2 / y2 B[B == np.inf] = 0 B = np.nan_to_num(B) - H = np.zeros((3, 3) + y.shape, dtype='double', order='C') + H = np.zeros((3, 3) + y.shape, dtype="double", order="C") for i, j in np.ndindex((3, 3)): H[i, j] = x[:, :, :, i] * x[:, :, :, j] * A - eps_inv[i, j] * B return H @@ -901,21 +894,23 @@ class DynamicalMatrixGL(DynamicalMatrixNAC): class DynamicalMatrixWang(DynamicalMatrixNAC): """Non analytical term correction (NAC) by Wang et al.""" - _method = 'wang' + _method = "wang" - def __init__(self, - supercell, - primitive, - force_constants, - nac_params=None, - decimals=None, - symprec=1e-5, - log_level=0): + def __init__( + self, + supercell: PhonopyAtoms, + primitive: Primitive, + force_constants, + nac_params=None, + decimals=None, + symprec=1e-5, + log_level=0, + ): """Init method. Parameters ---------- - supercell : Supercell + supercell : PhonopyAtoms Supercell. primitive : Primitive Primitive cell. @@ -933,13 +928,14 @@ class DynamicalMatrixWang(DynamicalMatrixNAC): Log level. """ - super(DynamicalMatrixWang, self).__init__( + super().__init__( supercell, primitive, force_constants, symprec=symprec, decimals=decimals, - log_level=log_level) + log_level=log_level, + ) self._symprec = symprec if nac_params is not None: @@ -948,8 +944,7 @@ class DynamicalMatrixWang(DynamicalMatrixNAC): def show_nac_message(self): """Show Wang et al.'s paper reference.""" if self._log_level: - print("NAC by Wang et al., J. Phys. Condens. Matter 22, " - "202201 (2010)") + print("NAC by Wang et al., J. Phys. Condens. Matter 22, " "202201 (2010)") def _set_nac_params(self, nac_params): """Set NAC parameters. @@ -967,12 +962,12 @@ class DynamicalMatrixWang(DynamicalMatrixNAC): else: q = np.dot(q_direction, rec_lat.T) - constant = self._get_constant_factor(q, - self._dielectric, - self._pcell.volume, - self._unit_conversion) + constant = self._get_constant_factor( + q, self._dielectric, self._pcell.volume, self._unit_conversion + ) try: import phonopy._phonopy as phonoc # noqa F401 + self._run_c_Wang_dynamical_matrix(q_red, q, constant) except ImportError: num_atom = len(self._pcell) @@ -988,39 +983,41 @@ class DynamicalMatrixWang(DynamicalMatrixNAC): fc = self._force_constants mass = self._pcell.masses size_prim = len(mass) - dm = np.zeros((size_prim * 3, size_prim * 3), - dtype=self._dtype_complex) + dm = np.zeros((size_prim * 3, size_prim * 3), dtype=self._dtype_complex) if fc.shape[0] == fc.shape[1]: # full fc - phonoc.nac_dynamical_matrix(dm.view(dtype='double'), - fc, - np.array(q_red, dtype='double'), - self._svecs, - self._multi, - mass, - self._s2p_map, - self._p2s_map, - np.array(q, dtype='double'), - self._born, - factor) + phonoc.nac_dynamical_matrix( + dm.view(dtype="double"), + fc, + np.array(q_red, dtype="double"), + self._svecs, + self._multi, + mass, + self._s2p_map, + self._p2s_map, + np.array(q, dtype="double"), + self._born, + factor, + ) else: - phonoc.nac_dynamical_matrix(dm.view(dtype='double'), - fc, - np.array(q_red, dtype='double'), - self._svecs, - self._multi, - mass, - self._s2pp_map, - np.arange(len(self._p2s_map), - dtype='int_'), - np.array(q, dtype='double'), - self._born, - factor) + phonoc.nac_dynamical_matrix( + dm.view(dtype="double"), + fc, + np.array(q_red, dtype="double"), + self._svecs, + self._multi, + mass, + self._s2pp_map, + np.arange(len(self._p2s_map), dtype="int_"), + np.array(q, dtype="double"), + self._born, + factor, + ) self._dynamical_matrix = dm def _run_py_Wang_force_constants(self, fc, nac_q): - N = (len(self._scell) // len(self._pcell)) + N = len(self._scell) // len(self._pcell) for s1 in range(len(self._scell)): # This if-statement is the trick. # In contructing dynamical matrix in phonopy @@ -1032,3 +1029,49 @@ class DynamicalMatrixWang(DynamicalMatrixNAC): for s2 in range(len(self._scell)): p2 = self._s2pp_map[s2] fc[s1, s2] += nac_q[p1, p2] / N + + +def get_dynamical_matrix( + fc2, + supercell: PhonopyAtoms, + primitive: Primitive, + nac_params=None, + frequency_scale_factor=None, + decimals=None, + symprec=1e-5, + log_level=0, +): + """Return dynamical matrix. + + The instance of a class inherited from DynamicalMatrix will be returned + depending on paramters. + + """ + if frequency_scale_factor is None: + _fc2 = fc2 + else: + _fc2 = fc2 * frequency_scale_factor ** 2 + + if nac_params is None: + dm = DynamicalMatrix(supercell, primitive, _fc2, decimals=decimals) + else: + if "method" not in nac_params: + method = "gonze" + else: + method = nac_params["method"] + + DM_cls: Union[Type[DynamicalMatrixGL], Type[DynamicalMatrixWang]] + if method == "wang": + DM_cls = DynamicalMatrixWang + else: + DM_cls = DynamicalMatrixGL + dm = DM_cls( + supercell, + primitive, + _fc2, + decimals=decimals, + symprec=symprec, + log_level=log_level, + ) + dm.nac_params = nac_params + return dm diff --git a/phonopy/harmonic/dynmat_to_fc.py b/phonopy/harmonic/dynmat_to_fc.py index 1124c9aa..5c72fdb7 100644 --- a/phonopy/harmonic/dynmat_to_fc.py +++ b/phonopy/harmonic/dynmat_to_fc.py @@ -34,14 +34,18 @@ # POSSIBILITY OF SUCH DAMAGE. import warnings + import numpy as np + +from phonopy.harmonic.force_constants import distribute_force_constants_by_translations from phonopy.structure.atoms import PhonopyAtoms from phonopy.structure.cells import ( - get_supercell, get_primitive, shape_supercell_matrix, - sparse_to_dense_svecs) + get_primitive, + get_supercell, + shape_supercell_matrix, + sparse_to_dense_svecs, +) from phonopy.structure.snf import SNF3x3 -from phonopy.harmonic.force_constants import ( - distribute_force_constants_by_translations) def get_commensurate_points(supercell_matrix): # wrt primitive cell @@ -62,14 +66,14 @@ def get_commensurate_points(supercell_matrix): # wrt primitive cell """ smat = np.array(supercell_matrix, dtype=int) - rec_primitive = PhonopyAtoms(numbers=[1], - scaled_positions=[[0, 0, 0]], - cell=np.diag([1, 1, 1]), - pbc=True) + rec_primitive = PhonopyAtoms( + numbers=[1], scaled_positions=[[0, 0, 0]], cell=np.diag([1, 1, 1]), pbc=True + ) rec_supercell = get_supercell(rec_primitive, smat.T) q_pos = rec_supercell.scaled_positions - return np.array(np.where(q_pos > 1 - 1e-15, q_pos - 1, q_pos), - dtype='double', order='C') + return np.array( + np.where(q_pos > 1 - 1e-15, q_pos - 1, q_pos), dtype="double", order="C" + ) def get_commensurate_points_in_integers(supercell_matrix): @@ -99,11 +103,13 @@ def get_commensurate_points_in_integers(supercell_matrix): snf.run() D = snf.D.diagonal() b, c, a = np.meshgrid(range(D[1]), range(D[2]), range(D[0])) - lattice_points = np.dot(np.c_[a.ravel() * D[1] * D[2], - b.ravel() * D[0] * D[2], - c.ravel() * D[0] * D[1]], snf.Q.T) - lattice_points = np.array(lattice_points % np.prod(D), - dtype='intc', order='C') + lattice_points = np.dot( + np.c_[ + a.ravel() * D[1] * D[2], b.ravel() * D[0] * D[2], c.ravel() * D[0] * D[1] + ], + snf.Q.T, + ) + lattice_points = np.array(lattice_points % np.prod(D), dtype="intc", order="C") return lattice_points @@ -147,17 +153,17 @@ def ph2fc(ph_orig, supercell_matrix): pcell = get_primitive( scell, np.dot(np.linalg.inv(smat), ph_orig.primitive_matrix), - positions_to_reorder=ph_orig.primitive.scaled_positions) + positions_to_reorder=ph_orig.primitive.scaled_positions, + ) d2f = DynmatToForceConstants(pcell, scell) - ph_orig.run_qpoints(d2f.commensurate_points, - with_dynamical_matrices=True) + ph_orig.run_qpoints(d2f.commensurate_points, with_dynamical_matrices=True) ph_dict = ph_orig.get_qpoints_dict() - d2f.dynamical_matrices = ph_dict['dynamical_matrices'] + d2f.dynamical_matrices = ph_dict["dynamical_matrices"] d2f.run() return d2f.force_constants -class DynmatToForceConstants(object): +class DynmatToForceConstants: """Transforms eigensolutions to force constants. This is the inverse transform of force constants to eigensolutions. @@ -211,14 +217,16 @@ class DynmatToForceConstants(object): """ - def __init__(self, - primitive, - supercell, - eigenvalues=None, - eigenvectors=None, - dynamical_matrices=None, - commensurate_points=None, - is_full_fc=True): + def __init__( + self, + primitive, + supercell, + eigenvalues=None, + eigenvectors=None, + dynamical_matrices=None, + commensurate_points=None, + is_full_fc=True, + ): """Init method. Parameters @@ -237,10 +245,9 @@ class DynmatToForceConstants(object): self._pcell = primitive self._scell = supercell supercell_matrix = np.linalg.inv(self._pcell.primitive_matrix) - supercell_matrix = np.rint(supercell_matrix).astype('intc') + supercell_matrix = np.rint(supercell_matrix).astype("intc") if commensurate_points is None: - self._commensurate_points = get_commensurate_points( - supercell_matrix) + self._commensurate_points = get_commensurate_points(supercell_matrix) else: self._commensurate_points = commensurate_points @@ -261,30 +268,34 @@ class DynmatToForceConstants(object): else: self._fc_shape = (n_p, n_s, 3, 3) - self._dtype_complex = ("c%d" % (np.dtype('double').itemsize * 2)) + self._dtype_complex = "c%d" % (np.dtype("double").itemsize * 2) if dynamical_matrices is not None or commensurate_points is not None: - warnings.warn("Instanciation init parameters of dynamical_matrices" - " and commensurate_points are deprecated. Use " - "respecitve attributes.", - DeprecationWarning) + warnings.warn( + "Instanciation init parameters of dynamical_matrices" + " and commensurate_points are deprecated. Use " + "respecitve attributes.", + DeprecationWarning, + ) if eigenvalues is not None or eigenvectors is not None: - warnings.warn("Instanciation init parameters of eigenvalues and " - "eigenvectors are deprecated. Use " - "create_dynamical_matrices method.", - DeprecationWarning) + warnings.warn( + "Instanciation init parameters of eigenvalues and " + "eigenvectors are deprecated. Use " + "create_dynamical_matrices method.", + DeprecationWarning, + ) if eigenvalues is not None and eigenvectors is not None: self.create_dynamical_matrices( - eigenvalues=eigenvalues, - eigenvectors=eigenvectors) + eigenvalues=eigenvalues, eigenvectors=eigenvectors + ) elif dynamical_matrices is not None: self.dynamical_matrices = dynamical_matrices - def run(self, lang='C'): + def run(self, lang="C"): """Run.""" - self._fc = np.zeros(self._fc_shape, dtype='double', order='C') + self._fc = np.zeros(self._fc_shape, dtype="double", order="C") self._inverse_transformation(lang=lang) @property @@ -315,13 +326,11 @@ class DynmatToForceConstants(object): @commensurate_points.setter def commensurate_points(self, comm_points): - self._commensurate_points = np.array( - comm_points, dtype='double', order='C') + self._commensurate_points = np.array(comm_points, dtype="double", order="C") def get_commensurate_points(self): """Commensurate points in supercell with respect to primitive cell.""" - warnings.warn("Use attribute, commensurate_points.", - DeprecationWarning) + warnings.warn("Use attribute, commensurate_points.", DeprecationWarning) return self.commensurate_points @property @@ -340,7 +349,7 @@ class DynmatToForceConstants(object): @dynamical_matrices.setter def dynamical_matrices(self, dynmat): - self._dynmat = np.array(dynmat, dtype=self._dtype_complex, order='C') + self._dynmat = np.array(dynmat, dtype=self._dtype_complex, order="C") def get_dynamical_matrices(self): """Return numerical matrices of dynamical matrices.""" @@ -373,42 +382,42 @@ class DynmatToForceConstants(object): """ dm = [] for eigvals, eigvecs in zip(eigenvalues, eigenvectors): - dm.append(np.dot(np.dot(eigvecs, np.diag(eigvals)), - eigvecs.T.conj())) + dm.append(np.dot(np.dot(eigvecs, np.diag(eigvals)), eigvecs.T.conj())) self.dynamical_matrices = dm - def _inverse_transformation(self, lang='C'): - if lang == 'C': - import phonopy._phonopy as phonoc + def _inverse_transformation(self, lang="C"): + if lang == "C": self._c_inverse_transformation() else: self._py_inverse_transformation() if self._fc.shape[0] == self._fc.shape[1]: - distribute_force_constants_by_translations(self._fc, - self._pcell, - self._scell) + distribute_force_constants_by_translations( + self._fc, self._pcell, self._scell + ) def _c_inverse_transformation(self): import phonopy._phonopy as phonoc - s2p = np.array(self._pcell.s2p_map, dtype='int_') + s2p = np.array(self._pcell.s2p_map, dtype="int_") p2p = self._pcell.p2p_map - s2pp = np.array([p2p[i] for i in s2p], dtype='int_') + s2pp = np.array([p2p[i] for i in s2p], dtype="int_") if self._fc.shape[0] == self._fc.shape[1]: - fc_index_map = np.array(self._pcell.p2s_map, dtype='int_') + fc_index_map = np.array(self._pcell.p2s_map, dtype="int_") else: - fc_index_map = np.arange(self._fc.shape[0], dtype='int_') + fc_index_map = np.arange(self._fc.shape[0], dtype="int_") - phonoc.transform_dynmat_to_fc(self._fc, - self._dynmat.view(dtype='double'), - self._commensurate_points, - self._svecs, - self._multi, - self._pcell.masses, - s2pp, - fc_index_map) + phonoc.transform_dynmat_to_fc( + self._fc, + self._dynmat.view(dtype="double"), + self._commensurate_points, + self._svecs, + self._multi, + self._pcell.masses, + s2pp, + fc_index_map, + ) def _py_inverse_transformation(self): s2p = self._pcell.s2p_map @@ -429,12 +438,13 @@ class DynmatToForceConstants(object): def _sum_q(self, p_i, s_j, p_j): multi, adrs = self._multi[s_j, p_i] - pos = self._svecs[adrs:(adrs + multi)] - sum_q = np.zeros((3, 3), dtype=self._dtype_complex, order='C') + pos = self._svecs[adrs : (adrs + multi)] + sum_q = np.zeros((3, 3), dtype=self._dtype_complex, order="C") phases = -2j * np.pi * np.dot(self._commensurate_points, pos.T) phase_factors = np.exp(phases).sum(axis=1) / multi for i, coef in enumerate(phase_factors): - sum_q += self._dynmat[i, - (p_i * 3):(p_i * 3 + 3), - (p_j * 3):(p_j * 3 + 3)] * coef + sum_q += ( + self._dynmat[i, (p_i * 3) : (p_i * 3 + 3), (p_j * 3) : (p_j * 3 + 3)] + * coef + ) return sum_q.real diff --git a/phonopy/harmonic/force_constants.py b/phonopy/harmonic/force_constants.py index ccc323cf..400810e1 100644 --- a/phonopy/harmonic/force_constants.py +++ b/phonopy/harmonic/force_constants.py @@ -34,34 +34,34 @@ # POSSIBILITY OF SUCH DAMAGE. import textwrap + import numpy as np -from phonopy.structure.cells import (get_smallest_vectors, - compute_permutation_for_rotation) + +from phonopy.structure.atoms import PhonopyAtoms +from phonopy.structure.cells import ( + compute_permutation_for_rotation, + get_smallest_vectors, +) -def get_force_constants(set_of_forces, - symmetry, - supercell, - atom_list=None, - decimals=None): +def get_force_constants( + set_of_forces, symmetry, supercell, atom_list=None, decimals=None +): """Calculate force constants from disp-force dataset.""" - first_atoms = [{'number': x.get_atom_number(), - 'displacement': x.get_displacement(), - 'forces': x.get_forces()} for x in set_of_forces] - dataset = {'natom': supercell.get_number_of_atoms(), - 'first_atoms': first_atoms} - force_constants = get_fc2(supercell, - symmetry, - dataset, - atom_list=atom_list) + first_atoms = [ + { + "number": x.get_atom_number(), + "displacement": x.get_displacement(), + "forces": x.get_forces(), + } + for x in set_of_forces + ] + dataset = {"natom": supercell.get_number_of_atoms(), "first_atoms": first_atoms} + force_constants = get_fc2(supercell, symmetry, dataset, atom_list=atom_list) return force_constants -def get_fc2(supercell, - symmetry, - dataset, - atom_list=None, - decimals=None): +def get_fc2(supercell, symmetry, dataset, atom_list=None, decimals=None): """Force constants are computed. Force constants, Phi, are calculated from sets for forces, F, and @@ -86,26 +86,26 @@ def get_fc2(supercell, else: fc_dim0 = len(atom_list) - force_constants = np.zeros((fc_dim0, len(supercell), 3, 3), - dtype='double', order='C') + force_constants = np.zeros( + (fc_dim0, len(supercell), 3, 3), dtype="double", order="C" + ) # Fill force_constants[ displaced_atoms, all_atoms_in_supercell ] atom_list_done = _get_force_constants_disps( - force_constants, - supercell, - dataset, - symmetry, - atom_list=atom_list) + force_constants, supercell, dataset, symmetry, atom_list=atom_list + ) - rotations = symmetry.get_symmetry_operations()['rotations'] - lattice = np.array(supercell.cell.T, dtype='double', order='C') + rotations = symmetry.symmetry_operations["rotations"] + lattice = np.array(supercell.cell.T, dtype="double", order="C") permutations = symmetry.atomic_permutations - distribute_force_constants(force_constants, - atom_list_done, - lattice, - rotations, - permutations, - atom_list=atom_list) + distribute_force_constants( + force_constants, + atom_list_done, + lattice, + rotations, + permutations, + atom_list=atom_list, + ) if decimals: force_constants = force_constants.round(decimals=decimals) @@ -115,22 +115,20 @@ def get_fc2(supercell, def compact_fc_to_full_fc(phonon, compact_fc, log_level=0): """Transform compact fc to full fc.""" - fc = np.zeros((compact_fc.shape[1], compact_fc.shape[1], 3, 3), - dtype='double', order='C') + fc = np.zeros( + (compact_fc.shape[1], compact_fc.shape[1], 3, 3), dtype="double", order="C" + ) fc[phonon.primitive.p2s_map] = compact_fc - distribute_force_constants_by_translations( - fc, phonon.primitive, phonon.supercell) + distribute_force_constants_by_translations(fc, phonon.primitive, phonon.supercell) if log_level: print("Force constants were expanded to full format.") return fc -def cutoff_force_constants(force_constants, - supercell, - primitive, - cutoff_radius, - symprec=1e-5): +def cutoff_force_constants( + force_constants, supercell, primitive, cutoff_radius, symprec=1e-5 +): """Set zero to force constants outside of cutoff distance. Note @@ -146,7 +144,8 @@ def cutoff_force_constants(force_constants, supercell.scaled_positions, supercell.scaled_positions, symprec=symprec, - store_dense_svecs=primitive.store_dense_svecs) + store_dense_svecs=primitive.store_dense_svecs, + ) lattice = supercell.cell else: svecs, multi = primitive.get_smallest_vectors() @@ -190,6 +189,7 @@ def symmetrize_force_constants(force_constants, level=1): """ try: import phonopy._phonopy as phonoc + phonoc.perm_trans_symmetrize_fc(force_constants, level) except ImportError: for i in range(level): @@ -198,9 +198,7 @@ def symmetrize_force_constants(force_constants, level=1): set_translational_invariance(force_constants) -def symmetrize_compact_force_constants(force_constants, - primitive, - level=1): +def symmetrize_compact_force_constants(force_constants, primitive, level=1): """Symmetry force constants by translational and permutation symmetries. Parameters @@ -221,47 +219,52 @@ def symmetrize_compact_force_constants(force_constants, p2s_map = primitive.p2s_map p2p_map = primitive.p2p_map permutations = primitive.atomic_permutations - s2pp_map, nsym_list = get_nsym_list_and_s2pp(s2p_map, - p2p_map, - permutations) + s2pp_map, nsym_list = get_nsym_list_and_s2pp(s2p_map, p2p_map, permutations) try: import phonopy._phonopy as phonoc - phonoc.perm_trans_symmetrize_compact_fc(force_constants, - permutations, - s2pp_map, - p2s_map, - nsym_list, - level) + + phonoc.perm_trans_symmetrize_compact_fc( + force_constants, permutations, s2pp_map, p2s_map, nsym_list, level + ) except ImportError: - text = ("Import error at phonoc.perm_trans_symmetrize_compact_fc. " - "Corresponding pytono code is not implemented.") + text = ( + "Import error at phonoc.perm_trans_symmetrize_compact_fc. " + "Corresponding pytono code is not implemented." + ) raise RuntimeError(text) -def distribute_force_constants(force_constants, - atom_list_done, - lattice, # column vectors - rotations, # scaled (fractional) - permutations, - atom_list=None): +def distribute_force_constants( + force_constants, + atom_list_done, + lattice, # column vectors + rotations, # scaled (fractional) + permutations, + atom_list=None, +): """Fill force constants elements by symmetry.""" map_atoms, map_syms = _get_sym_mappings_from_permutations( - permutations, atom_list_done) - rots_cartesian = np.array([similarity_transformation(lattice, r) - for r in rotations], - dtype='double', order='C') + permutations, atom_list_done + ) + rots_cartesian = np.array( + [similarity_transformation(lattice, r) for r in rotations], + dtype="double", + order="C", + ) if atom_list is None: - targets = np.arange(force_constants.shape[1], dtype='intc') + targets = np.arange(force_constants.shape[1], dtype="intc") else: - targets = np.array(atom_list, dtype='intc') + targets = np.array(atom_list, dtype="intc") import phonopy._phonopy as phonoc - phonoc.distribute_fc2(force_constants, - targets, - rots_cartesian, - permutations, - np.array(map_atoms, dtype='intc'), - np.array(map_syms, dtype='intc')) + phonoc.distribute_fc2( + force_constants, + targets, + rots_cartesian, + permutations, + np.array(map_atoms, dtype="intc"), + np.array(map_syms, dtype="intc"), + ) def distribute_force_constants_by_translations(fc, primitive, supercell): @@ -280,22 +283,24 @@ def distribute_force_constants_by_translations(fc, primitive, supercell): positions = supercell.scaled_positions lattice = supercell.cell.T diff = positions - positions[p2s[0]] - trans = np.array(diff[np.where(s2p == p2s[0])[0]], - dtype='double', order='C') - rotations = np.array([np.eye(3, dtype='intc')] * len(trans), - dtype='intc', order='C') + trans = np.array(diff[np.where(s2p == p2s[0])[0]], dtype="double", order="C") + rotations = np.array( + [np.eye(3, dtype="intc")] * len(trans), dtype="intc", order="C" + ) permutations = primitive.atomic_permutations distribute_force_constants(fc, p2s, lattice, rotations, permutations) -def solve_force_constants(force_constants, - disp_atom_number, - displacements, - sets_of_forces, - supercell, - site_symmetry, - symprec, - atom_list=None): +def solve_force_constants( + force_constants, + disp_atom_number, + displacements, + sets_of_forces, + supercell, + site_symmetry, + symprec, + atom_list=None, +): """Calculate force constants elements of pairs from an atom.""" if atom_list is None: fc_index = disp_atom_number @@ -311,14 +316,14 @@ def solve_force_constants(force_constants, sets_of_forces, supercell, site_symmetry, - symprec) + symprec, + ) return None -def get_positions_sent_by_rot_inv(lattice, # column vectors - positions, - site_symmetry, - symprec): +def get_positions_sent_by_rot_inv( + lattice, positions, site_symmetry, symprec # column vectors +): """Return atom indices of positions sent by inverse site symmetries. Rotated_positions[rot_map] == positions. @@ -330,13 +335,12 @@ def get_positions_sent_by_rot_inv(lattice, # column vectors """ rot_map_syms = [] for sym in site_symmetry: - rot_map = compute_permutation_for_rotation(np.dot(positions, sym.T), - positions, - lattice, - symprec) + rot_map = compute_permutation_for_rotation( + np.dot(positions, sym.T), positions, lattice, symprec + ) rot_map_syms.append(rot_map) - return np.array(rot_map_syms, dtype='intc', order='C') + return np.array(rot_map_syms, dtype="intc", order="C") def get_rotated_displacement(displacements, site_sym_cart): @@ -350,93 +354,77 @@ def get_rotated_displacement(displacements, site_sym_cart): rot_disps = [] for u in displacements: rot_disps.append([np.dot(sym, u) for sym in site_sym_cart]) - return np.array(np.reshape(rot_disps, (-1, 3)), dtype='double', order='C') + return np.array(np.reshape(rot_disps, (-1, 3)), dtype="double", order="C") -def set_tensor_symmetry(force_constants, - lattice, # column vectors - positions, - symmetry): +def set_tensor_symmetry( + force_constants, lattice, positions, symmetry # column vectors +): """Full force constants are symmetrized using crystal symmetry. This method extracts symmetrically equivalent sets of atomic pairs and take sum of their force constants and average the sum. """ - rotations = symmetry.get_symmetry_operations()['rotations'] - translations = symmetry.get_symmetry_operations()['translations'] + rotations = symmetry.get_symmetry_operations()["rotations"] + translations = symmetry.get_symmetry_operations()["translations"] map_atoms = symmetry.get_map_atoms() symprec = symmetry.tolerance - cart_rot = np.array([similarity_transformation(lattice, rot) - for rot in rotations]) + cart_rot = np.array([similarity_transformation(lattice, rot) for rot in rotations]) - mapa = _get_atom_indices_by_symmetry(lattice, - positions, - rotations, - translations, - symprec) + mapa = _get_atom_indices_by_symmetry( + lattice, positions, rotations, translations, symprec + ) fc_new = np.zeros_like(force_constants) indep_atoms = symmetry.get_independent_atoms() for i in indep_atoms: - fc_combined = np.zeros(force_constants.shape[1:], dtype='double') + fc_combined = np.zeros(force_constants.shape[1:], dtype="double") num_equiv_atoms = _combine_force_constants_equivalent_atoms( - fc_combined, - force_constants, - i, - cart_rot, - map_atoms, - mapa) - num_sitesym = _average_force_constants_by_sitesym(fc_new, - fc_combined, - i, - cart_rot, - mapa) + fc_combined, force_constants, i, cart_rot, map_atoms, mapa + ) + num_sitesym = _average_force_constants_by_sitesym( + fc_new, fc_combined, i, cart_rot, mapa + ) assert num_equiv_atoms * num_sitesym == len(rotations) permutations = symmetry.atomic_permutations - distribute_force_constants(fc_new, - indep_atoms, - lattice, - rotations, - permutations) + distribute_force_constants(fc_new, indep_atoms, lattice, rotations, permutations) force_constants[:] = fc_new -def set_tensor_symmetry_PJ(force_constants, - lattice, - positions, - symmetry): +def set_tensor_symmetry_PJ(force_constants, lattice, positions, symmetry): """Full force constants are symmetrized using crystal symmetry. This method extracts symmetrically equivalent sets of atomic pairs and take sum of their force constants and average the sum. """ - rotations = symmetry.get_symmetry_operations()['rotations'] - translations = symmetry.get_symmetry_operations()['translations'] + rotations = symmetry.get_symmetry_operations()["rotations"] + translations = symmetry.get_symmetry_operations()["translations"] symprec = symmetry.tolerance N = len(rotations) - mapa = _get_atom_indices_by_symmetry(lattice, - positions, - rotations, - translations, - symprec) - cart_rot = np.array([similarity_transformation(lattice, rot).T - for rot in rotations]) + mapa = _get_atom_indices_by_symmetry( + lattice, positions, rotations, translations, symprec + ) + cart_rot = np.array( + [similarity_transformation(lattice, rot).T for rot in rotations] + ) cart_rot_inv = np.array([np.linalg.inv(rot) for rot in cart_rot]) - fcm = np.array([force_constants[mapa[n], :, :, :][:, mapa[n], :, :] - for n in range(N)]) - s = np.transpose(np.array([np.dot(cart_rot[n], - np.dot(fcm[n], cart_rot_inv[n])) - for n in range(N)]), (0, 2, 3, 1, 4)) - force_constants[:] = np.array(np.average(s, axis=0), - dtype='double', - order='C') + fcm = np.array( + [force_constants[mapa[n], :, :, :][:, mapa[n], :, :] for n in range(N)] + ) + s = np.transpose( + np.array( + [np.dot(cart_rot[n], np.dot(fcm[n], cart_rot_inv[n])) for n in range(N)] + ), + (0, 2, 3, 1, 4), + ) + force_constants[:] = np.array(np.average(s, axis=0), dtype="double", order="C") def set_translational_invariance(force_constants): @@ -457,11 +445,9 @@ def set_translational_invariance_per_index(fc2, index=0): for i in range(fc2.shape[1 - index]): for j, k in list(np.ndindex(3, 3)): if index == 0: - fc2[:, i, j, k] -= np.sum( - fc2[:, i, j, k]) / fc2.shape[0] + fc2[:, i, j, k] -= np.sum(fc2[:, i, j, k]) / fc2.shape[0] else: - fc2[i, :, j, k] -= np.sum( - fc2[i, :, j, k]) / fc2.shape[1] + fc2[i, :, j, k] -= np.sum(fc2[i, :, j, k]) / fc2.shape[1] def set_permutation_symmetry(force_constants): @@ -482,8 +468,7 @@ def set_permutation_symmetry(force_constants): fc_copy = force_constants.copy() for i in range(force_constants.shape[0]): for j in range(force_constants.shape[1]): - force_constants[i, j] = (force_constants[i, j] + - fc_copy[j, i].T) / 2 + force_constants[i, j] = (force_constants[i, j] + fc_copy[j, i].T) / 2 def similarity_transformation(rot, mat): @@ -491,10 +476,9 @@ def similarity_transformation(rot, mat): return np.dot(rot, np.dot(mat, np.linalg.inv(rot))) -def show_drift_force_constants(force_constants, - primitive=None, - name="force constants", - values_only=False): +def show_drift_force_constants( + force_constants, primitive=None, name="force constants", values_only=False +): """Show force constants drift.""" if force_constants.shape[0] == force_constants.shape[1]: num_atom = force_constants.shape[0] @@ -516,42 +500,43 @@ def show_drift_force_constants(force_constants, p2s_map = primitive.p2s_map p2p_map = primitive.p2p_map permutations = primitive.atomic_permutations - s2pp_map, nsym_list = get_nsym_list_and_s2pp(s2p_map, - p2p_map, - permutations) + s2pp_map, nsym_list = get_nsym_list_and_s2pp(s2p_map, p2p_map, permutations) try: import phonopy._phonopy as phonoc - phonoc.transpose_compact_fc(force_constants, - permutations, - s2pp_map, - p2s_map, - nsym_list) + + phonoc.transpose_compact_fc( + force_constants, permutations, s2pp_map, p2s_map, nsym_list + ) maxval1, jk1 = _get_drift_per_index(force_constants) - phonoc.transpose_compact_fc(force_constants, - permutations, - s2pp_map, - p2s_map, - nsym_list) + phonoc.transpose_compact_fc( + force_constants, permutations, s2pp_map, p2s_map, nsym_list + ) maxval2, jk2 = _get_drift_per_index(force_constants) except ImportError: - text = ("Import error at phonoc.tranpose_compact_fc. " - "Corresponding python code is not implemented.") + text = ( + "Import error at phonoc.tranpose_compact_fc. " + "Corresponding python code is not implemented." + ) raise RuntimeError(text) if values_only: text = "" else: text = "Max drift of %s: " % name - text += "%f (%s%s) %f (%s%s)" % (maxval1, "xyz"[jk1[0]], "xyz"[jk1[1]], - maxval2, "xyz"[jk2[0]], "xyz"[jk2[1]]) + text += "%f (%s%s) %f (%s%s)" % ( + maxval1, + "xyz"[jk1[0]], + "xyz"[jk1[1]], + maxval2, + "xyz"[jk2[0]], + "xyz"[jk2[1]], + ) print(text) -def get_nsym_list_and_s2pp(s2p_map, - p2p_map, - permutations): +def get_nsym_list_and_s2pp(s2p_map, p2p_map, permutations): """Find lattice points corresponding to atoms in s2p_map. Parameters @@ -578,9 +563,14 @@ def get_nsym_list_and_s2pp(s2p_map, This method is public because of being used by phono3py. """ - s2pp = np.array([p2p_map[i] for i in s2p_map], dtype='intc') - nsym_list = np.array([np.where(permutations[:, i] == target)[0][0] - for i, target in enumerate(s2p_map)], dtype='intc') + s2pp = np.array([p2p_map[i] for i in s2p_map], dtype="intc") + nsym_list = np.array( + [ + np.where(permutations[:, i] == target)[0][0] + for i, target in enumerate(s2p_map) + ], + dtype="intc", + ) return s2pp, nsym_list @@ -645,44 +635,41 @@ def _get_drift_per_index(force_constants): return maxval, jk -def _solve_force_constants_svd(disp_atom_number, - displacements, - sets_of_forces, - supercell, - site_symmetry, - symprec): - lattice = supercell.get_cell().T - positions = supercell.get_scaled_positions() +def _solve_force_constants_svd( + disp_atom_number, + displacements, + sets_of_forces, + supercell: PhonopyAtoms, + site_symmetry, + symprec, +): + lattice = supercell.cell.T + positions = supercell.scaled_positions pos_center = positions[disp_atom_number] positions -= pos_center - rot_map_syms = get_positions_sent_by_rot_inv(lattice, - positions, - site_symmetry, - symprec) - site_sym_cart = [similarity_transformation(lattice, sym) - for sym in site_symmetry] + rot_map_syms = get_positions_sent_by_rot_inv( + lattice, positions, site_symmetry, symprec + ) + site_sym_cart = [similarity_transformation(lattice, sym) for sym in site_symmetry] rot_disps = get_rotated_displacement(displacements, site_sym_cart) inv_displacements = np.linalg.pinv(rot_disps) - fc = np.zeros((supercell.get_number_of_atoms(), 3, 3), - dtype='double', order='C') - for i in range(supercell.get_number_of_atoms()): + fc = np.zeros((len(supercell), 3, 3), dtype="double", order="C") + for i in range(len(supercell)): combined_forces = [] for forces in sets_of_forces: combined_forces.append( - _get_rotated_forces(forces[rot_map_syms[:, i]], - site_sym_cart)) + _get_rotated_forces(forces[rot_map_syms[:, i]], site_sym_cart) + ) combined_forces = np.reshape(combined_forces, (-1, 3)) fc[i] = -np.dot(inv_displacements, combined_forces) return fc -def _get_force_constants_disps(force_constants, - supercell, - dataset, - symmetry, - atom_list=None): +def _get_force_constants_disps( + force_constants, supercell, dataset, symmetry, atom_list=None +): """Calculate force constants Phi = -F / d. Force constants are obtained by one of the following algorithm. @@ -693,7 +680,7 @@ def _get_force_constants_disps(force_constants, Force constants shape=(len(atom_list),n_satom,3,3) dtype=double - supercell: Supercell + supercell: PhonopyAtoms Supercell dataset: dict Distplacement dataset. Forces are also stored. @@ -705,37 +692,36 @@ def _get_force_constants_disps(force_constants, """ symprec = symmetry.tolerance - disp_atom_list = np.unique([x['number'] for x in dataset['first_atoms']]) + disp_atom_list = np.unique([x["number"] for x in dataset["first_atoms"]]) for disp_atom_number in disp_atom_list: disps = [] sets_of_forces = [] - for x in dataset['first_atoms']: - if x['number'] != disp_atom_number: + for x in dataset["first_atoms"]: + if x["number"] != disp_atom_number: continue - disps.append(x['displacement']) - sets_of_forces.append(x['forces']) + disps.append(x["displacement"]) + sets_of_forces.append(x["forces"]) site_symmetry = symmetry.get_site_symmetry(disp_atom_number) - solve_force_constants(force_constants, - disp_atom_number, - disps, - sets_of_forces, - supercell, - site_symmetry, - symprec, - atom_list=atom_list) + solve_force_constants( + force_constants, + disp_atom_number, + disps, + sets_of_forces, + supercell, + site_symmetry, + symprec, + atom_list=atom_list, + ) return disp_atom_list -def _combine_force_constants_equivalent_atoms(fc_combined, - force_constants, - i, - cart_rot, - map_atoms, - mapa): +def _combine_force_constants_equivalent_atoms( + fc_combined, force_constants, i, cart_rot, map_atoms, mapa +): num_equiv_atoms = 0 for j, k in enumerate(map_atoms): if k != i: @@ -745,18 +731,15 @@ def _combine_force_constants_equivalent_atoms(fc_combined, r_i = (mapa[:, j] == i).nonzero()[0][0] for k, l in enumerate(mapa[r_i]): fc_combined[l] += similarity_transformation( - cart_rot[r_i], force_constants[j, k]) + cart_rot[r_i], force_constants[j, k] + ) fc_combined /= num_equiv_atoms return num_equiv_atoms -def _average_force_constants_by_sitesym(fc_new, - fc_i, - i, - cart_rot, - mapa): +def _average_force_constants_by_sitesym(fc_new, fc_i, i, cart_rot, mapa): num_sitesym = 0 for r_i, mapa_r in enumerate(mapa): if mapa_r[i] != i: @@ -764,18 +747,15 @@ def _average_force_constants_by_sitesym(fc_new, num_sitesym += 1 for j in range(fc_i.shape[0]): fc_new[i, j] += similarity_transformation( - cart_rot[r_i].T, fc_i[mapa[r_i, j]]) + cart_rot[r_i].T, fc_i[mapa[r_i, j]] + ) fc_new[i] /= num_sitesym return num_sitesym -def _get_atom_indices_by_symmetry(lattice, - positions, - rotations, - translations, - symprec): +def _get_atom_indices_by_symmetry(lattice, positions, rotations, translations, symprec): # To understand this method, understanding numpy broadcasting is mandatory. K = len(positions) @@ -791,9 +771,9 @@ def _get_atom_indices_by_symmetry(lattice, diff -= np.rint(diff) diff = np.dot(diff, lattice.T) # m[N, K(1), K(2)] - m = (np.sqrt(np.sum(diff ** 2, axis=3)) < symprec) + m = np.sqrt(np.sum(diff ** 2, axis=3)) < symprec # index_array[K(1), K(2)] - index_array = np.tile(np.arange(K, dtype='intc'), (K, 1)) + index_array = np.tile(np.arange(K, dtype="intc"), (K, 1)) # Understanding numpy boolean array indexing (extract True elements) # mapa[N, K(1)] mapa = np.array([index_array[mr] for mr in m]) @@ -803,9 +783,9 @@ def _get_atom_indices_by_symmetry(lattice, def _get_shortest_distance_in_PBC(pos_i, pos_j, reduced_bases): distances = [] for k in (-1, 0, 1): - for l in (-1, 0, 1): + for ll in (-1, 0, 1): for m in (-1, 0, 1): - diff = pos_j + np.array([k, l, m]) - pos_i + diff = pos_j + np.array([k, ll, m]) - pos_i distances.append(np.linalg.norm(np.dot(diff, reduced_bases))) return np.min(distances) @@ -845,8 +825,8 @@ def _get_sym_mappings_from_permutations(permutations, atom_list_done): num_pos = permutations.shape[1] # filled with -1 - map_atoms = np.zeros((num_pos,), dtype='intc') - 1 - map_syms = np.zeros((num_pos,), dtype='intc') - 1 + map_atoms = np.zeros((num_pos,), dtype="intc") - 1 + map_syms = np.zeros((num_pos,), dtype="intc") - 1 atom_list_done = set(atom_list_done) for atom_todo in range(num_pos): @@ -856,9 +836,11 @@ def _get_sym_mappings_from_permutations(permutations, atom_list_done): map_syms[atom_todo] = sym_index break else: - text = ("Input forces are not enough to calculate force constants," - "or something wrong (e.g. crystal structure does not " - "match).") + text = ( + "Input forces are not enough to calculate force constants," + "or something wrong (e.g. crystal structure does not " + "match)." + ) print(textwrap.fill(text)) raise ValueError diff --git a/phonopy/interface/__init__.py b/phonopy/interface/__init__.py index 5abcb813..bf211414 100644 --- a/phonopy/interface/__init__.py +++ b/phonopy/interface/__init__.py @@ -1,3 +1,4 @@ +"""Routines for user and calculator interfaces to phonopy.""" # Copyright (C) 2019 Atsushi Togo # All rights reserved. # diff --git a/phonopy/interface/abinit.py b/phonopy/interface/abinit.py index 3f319b27..384a3647 100644 --- a/phonopy/interface/abinit.py +++ b/phonopy/interface/abinit.py @@ -1,3 +1,4 @@ +"""Abinit calculator interface.""" # Copyright (C) 2014 Atsushi Togo # All rights reserved. # @@ -33,18 +34,23 @@ # POSSIBILITY OF SUCH DAMAGE. import sys + import numpy as np -from phonopy.file_IO import collect_forces -from phonopy.interface.vasp import (get_scaled_positions_lines, check_forces, - get_drift_forces) -from phonopy.units import Bohr from phonopy.cui.settings import fracval +from phonopy.file_IO import collect_forces +from phonopy.interface.vasp import ( + check_forces, + get_drift_forces, + get_scaled_positions_lines, +) from phonopy.structure.atoms import PhonopyAtoms as Atoms +from phonopy.units import Bohr def parse_set_of_forces(num_atoms, forces_filenames, verbose=True): - hook = 'cartesian forces (eV/Angstrom)' + """Parse forces from output files.""" + hook = "cartesian forces (eV/Angstrom)" is_parsed = True force_sets = [] for i, filename in enumerate(forces_filenames): @@ -54,9 +60,9 @@ def parse_set_of_forces(num_atoms, forces_filenames, verbose=True): f = open(filename) abinit_forces = collect_forces(f, num_atoms, hook, [1, 2, 3]) if check_forces(abinit_forces, num_atoms, filename, verbose=verbose): - drift_force = get_drift_forces(abinit_forces, - filename=filename, - verbose=verbose) + drift_force = get_drift_forces( + abinit_forces, filename=filename, verbose=verbose + ) force_sets.append(np.array(abinit_forces) - drift_force) else: is_parsed = False @@ -68,51 +74,52 @@ def parse_set_of_forces(num_atoms, forces_filenames, verbose=True): def read_abinit(filename): + """Read crystal structure.""" with open(filename) as f: abinit_in = AbinitIn(f.readlines()) tags = abinit_in.get_variables() - acell = tags['acell'] - rprim = tags['rprim'].T - scalecart = tags['scalecart'] + acell = tags["acell"] + rprim = tags["rprim"].T + scalecart = tags["scalecart"] lattice = rprim * acell if scalecart is not None: for i in range(3): lattice[i] *= scalecart[i] - if tags['xcart'] is not None: - pos_bohr = np.transpose(tags['xcart']) + if tags["xcart"] is not None: + pos_bohr = np.transpose(tags["xcart"]) positions = np.dot(np.linalg.inv(lattice), pos_bohr).T - elif tags['xangst'] is not None: - pos_bohr = np.transpose(tags['xangst']) / Bohr + elif tags["xangst"] is not None: + pos_bohr = np.transpose(tags["xangst"]) / Bohr positions = np.dot(np.linalg.inv(lattice), pos_bohr).T - elif tags['xred'] is not None: - positions = tags['xred'] + elif tags["xred"] is not None: + positions = tags["xred"] - numbers = [tags['znucl'][x - 1] for x in tags['typat']] + numbers = [tags["znucl"][x - 1] for x in tags["typat"]] - return Atoms(numbers=numbers, - cell=lattice.T, - scaled_positions=positions) + return Atoms(numbers=numbers, cell=lattice.T, scaled_positions=positions) def write_abinit(filename, cell): - with open(filename, 'w') as f: + """Write cell to file.""" + with open(filename, "w") as f: f.write(get_abinit_structure(cell)) -def write_supercells_with_displacements(supercell, - cells_with_displacements, - ids, - pre_filename="supercell", - width=3): +def write_supercells_with_displacements( + supercell, cells_with_displacements, ids, pre_filename="supercell", width=3 +): + """Write supercells with displacements to files.""" write_abinit("%s.in" % pre_filename, supercell) for i, cell in zip(ids, cells_with_displacements): filename = "{pre_filename}-{0:0{width}}.in".format( - i, pre_filename=pre_filename, width=width) + i, pre_filename=pre_filename, width=width + ) write_abinit(filename, cell) def get_abinit_structure(cell): + """Return abinit structure in text.""" znucl = [] numbers = cell.get_atomic_numbers() for n in numbers: @@ -137,40 +144,48 @@ def get_abinit_structure(cell): return lines -class AbinitIn(object): +class AbinitIn: + """Class to create Abinit input file.""" + def __init__(self, lines): - self._set_methods = {'acell': self._set_acell, - 'natom': self._set_natom, - 'ntypat': self._set_ntypat, - 'rprim': self._set_rprim, - 'typat': self._set_typat, - 'scalecart': self._set_scalecart, - 'xangst': self._set_xangst, - 'xcart': self._set_xcart, - 'xred': self._set_xred, - 'znucl': self._set_znucl} - self._tags = {'acell': None, - 'natom': None, - 'ntypat': None, - 'rprim': None, - 'typat': None, - 'scalecart': None, - 'xangst': None, - 'xcart': None, - 'xred': None, - 'znucl': None} + """Init method.""" + self._set_methods = { + "acell": self._set_acell, + "natom": self._set_natom, + "ntypat": self._set_ntypat, + "rprim": self._set_rprim, + "typat": self._set_typat, + "scalecart": self._set_scalecart, + "xangst": self._set_xangst, + "xcart": self._set_xcart, + "xred": self._set_xred, + "znucl": self._set_znucl, + } + self._tags = { + "acell": None, + "natom": None, + "ntypat": None, + "rprim": None, + "typat": None, + "scalecart": None, + "xangst": None, + "xcart": None, + "xred": None, + "znucl": None, + } self._values = None self._collect(lines) def get_variables(self): + """Return tags.""" return self._tags def _collect(self, lines): elements = {} tag = None for line_tmp in lines: - line = line_tmp.replace('!', '#').split('#')[0] + line = line_tmp.replace("!", "#").split("#")[0] for val in [x.lower() for x in line.split()]: if val in self._set_methods: tag = val @@ -178,32 +193,32 @@ class AbinitIn(object): elif tag is not None: elements[tag].append(val) - for tag in ['natom', 'ntypat']: + for tag in ["natom", "ntypat"]: if tag not in elements: print("%s is not found in the input file." % tag) sys.exit(1) for tag in elements: self._values = elements[tag] - if tag == 'natom' or tag == 'ntypat': + if tag == "natom" or tag == "ntypat": self._set_methods[tag]() for tag in elements: self._values = elements[tag] - if tag != 'natom' and tag != 'ntypat': + if tag != "natom" and tag != "ntypat": self._set_methods[tag]() - def _get_numerical_values(self, char_string, num_type='float'): + def _get_numerical_values(self, char_string, num_type="float"): m = 1 - if '*' in char_string: - m = int(char_string.split('*')[0]) - str_val = char_string.split('*')[1] + if "*" in char_string: + m = int(char_string.split("*")[0]) + str_val = char_string.split("*")[1] else: m = 1 str_val = char_string - if num_type == 'float': + if num_type == "float": a = fracval(str_val) else: a = int(str_val) @@ -215,20 +230,20 @@ class AbinitIn(object): for val in self._values: if len(acell) >= 3: if len(val) >= 6: - if val[:6] == 'angstr': + if val[:6] == "angstr": for i in range(3): acell[i] /= Bohr break acell += self._get_numerical_values(val) - self._tags['acell'] = acell[:3] + self._tags["acell"] = acell[:3] def _set_natom(self): - self._tags['natom'] = int(self._values[0]) + self._tags["natom"] = int(self._values[0]) def _set_ntypat(self): - self._tags['ntypat'] = int(self._values[0]) + self._tags["ntypat"] = int(self._values[0]) def _set_rprim(self): rprim = [] @@ -237,7 +252,7 @@ class AbinitIn(object): if len(rprim) >= 9: break - self._tags['rprim'] = np.reshape(rprim[:9], (3, 3)) + self._tags["rprim"] = np.reshape(rprim[:9], (3, 3)) def _set_scalecart(self): scalecart = [] @@ -246,43 +261,43 @@ class AbinitIn(object): if len(scalecart) >= 3: break - self._tags['scalecart'] = np.array(scalecart[:3]) + self._tags["scalecart"] = np.array(scalecart[:3]) def _set_typat(self): typat = [] - natom = self._tags['natom'] + natom = self._tags["natom"] for val in self._values: - typat += self._get_numerical_values(val, num_type='int') + typat += self._get_numerical_values(val, num_type="int") if len(typat) >= natom: break - self._tags['typat'] = typat[:natom] + self._tags["typat"] = typat[:natom] def _set_xangst(self): - self._set_x_tags('xangst') + self._set_x_tags("xangst") def _set_xcart(self): - self._set_x_tags('xcart') + self._set_x_tags("xcart") def _set_xred(self): - self._set_x_tags('xred') + self._set_x_tags("xred") def _set_x_tags(self, tagname): xtag = [] - natom = self._tags['natom'] + natom = self._tags["natom"] for val in self._values: xtag += self._get_numerical_values(val) if len(xtag) >= natom * 3: break - self._tags[tagname] = np.reshape(xtag[:natom * 3], (-1, 3)) + self._tags[tagname] = np.reshape(xtag[: natom * 3], (-1, 3)) def _set_znucl(self): znucl = [] - ntypat = self._tags['ntypat'] + ntypat = self._tags["ntypat"] for val in self._values: - znucl += self._get_numerical_values(val, num_type='int') + znucl += self._get_numerical_values(val, num_type="int") if len(znucl) >= ntypat: break - self._tags['znucl'] = znucl[:ntypat] + self._tags["znucl"] = znucl[:ntypat] diff --git a/phonopy/interface/aims.py b/phonopy/interface/aims.py index 6f7b0326..d3f181fc 100644 --- a/phonopy/interface/aims.py +++ b/phonopy/interface/aims.py @@ -1,3 +1,4 @@ +"""FHIaims calculator interface.""" # FHIaims.py - IO routines for phonopy-FHI-aims # methods compatible with the corresponding ones from ase.io.aims # only minimal subset of functionality required within phonopy context is implemented @@ -39,22 +40,26 @@ # Modified 2020 by Florian Knoop import sys + import numpy as np -from phonopy.structure.atoms import PhonopyAtoms as Atoms + from phonopy.interface.vasp import check_forces, get_drift_forces +from phonopy.structure.atoms import PhonopyAtoms as Atoms # FK 2018/07/19 def lmap(func, lis): - """Python2/3 compatibility: - replace map(int, list) with lmap(int, list) that always returns a list - instead of an iterator. Otherwise conflicts with np.array in python3. """ + """Python2/3 compatibility. + + replace map(int, list) with lmap(int, list) that always returns a list + instead of an iterator. Otherwise conflicts with np.array in python3. + + """ return list(map(func, lis)) def read_aims(filename): - """Method to read FHI-aims geometry files in phonopy context.""" - + """Read FHI-aims geometry files in phonopy context.""" lines = open(filename, "r").readlines() cell = [] @@ -80,16 +85,18 @@ def read_aims(filename): positions.append(pos) symbols.append(sym) magmoms.append(None) - # implicitly assuming that initial_moments line adhere to FHI-aims geometry.in specification, - # i.e. two subsequent initial_moments lines do not occur - # if they do, the value specified in the last line is taken here - without any warning + # implicitly assuming that initial_moments line adhere to FHI-aims geometry.in + # specification, i.e. two subsequent initial_moments lines do not occur + # if they do, the value specified in the last line is taken here - without + # any warning elif fields[0] == "initial_moment": magmoms[-1] = float(fields[1]) for (n, frac) in enumerate(is_frac): if frac: pos = [ - sum([positions[n][l] * cell[l][i] for l in range(3)]) for i in range(3) + sum([positions[n][ll] * cell[ll][i] for ll in range(3)]) + for i in range(3) ] positions[n] = pos if None in magmoms: @@ -101,8 +108,7 @@ def read_aims(filename): def write_aims(filename, atoms): - """Method to write FHI-aims geometry files in phonopy context.""" - + """Write FHI-aims geometry files in phonopy context.""" lines = "" lines += "# geometry.in for FHI-aims \n" lines += "# | generated by phonopy.FHIaims.write_aims() \n" @@ -130,29 +136,33 @@ def write_aims(filename, atoms): class Atoms_with_forces(Atoms): - """ Hack to phonopy.atoms to maintain ASE compatibility also for forces.""" + """Hack to phonopy.atoms to maintain ASE compatibility also for forces.""" def get_forces(self): + """Return forces.""" return self.forces def read_aims_output(filename): - """ Read FHI-aims output and - return geometry, energy and forces from last self-consistency iteration""" + """Read aims output. + Read FHI-aims output and return geometry, energy and forces + from last self-consistency iteration. + + """ lines = open(filename, "r").readlines() - l = 0 + ll = 0 N = 0 - while l < len(lines): - line = lines[l] + while ll < len(lines): + line = lines[ll] if "| Number of atoms" in line: N = int(line.split()[5]) elif "| Unit cell:" in line: cell = [] for i in range(3): - l += 1 - vec = lmap(float, lines[l].split()[1:4]) + ll += 1 + vec = lmap(float, lines[ll].split()[1:4]) cell.append(vec) elif ("Atomic structure:" in line) or ("Updated atomic structure:" in line): if "Atomic structure:" in line: @@ -163,12 +173,12 @@ def read_aims_output(filename): i_sym = 4 i_pos_min = 1 i_pos_max = 4 - l += 1 + ll += 1 symbols = [] positions = [] for n in range(N): - l += 1 - fields = lines[l].split() + ll += 1 + fields = lines[ll].split() sym = fields[i_sym] pos = lmap(float, fields[i_pos_min:i_pos_max]) symbols.append(sym) @@ -176,10 +186,10 @@ def read_aims_output(filename): elif "Total atomic forces" in line: forces = [] for i in range(N): - l += 1 - force = lmap(float, lines[l].split()[-3:]) + ll += 1 + force = lmap(float, lines[ll].split()[-3:]) forces.append(force) - l += 1 + ll += 1 atoms = Atoms_with_forces(cell=cell, symbols=symbols, positions=positions) atoms.forces = forces @@ -187,31 +197,30 @@ def read_aims_output(filename): return atoms -def write_supercells_with_displacements(supercell, - cells_with_disps, - ids, - pre_filename="geometry.in", - width=3): - """Writes perfect supercell and supercells with displacements +def write_supercells_with_displacements( + supercell, cells_with_disps, ids, pre_filename="geometry.in", width=3 +): + """Write perfect supercell and supercells with displacements. Args: supercell: perfect supercell cells_with_disps: supercells with displaced atoms filename: root-filename - """ + """ # original cell write_aims(pre_filename + ".supercell", supercell) # displaced cells for i, cell in zip(ids, cells_with_disps): filename = "{pre_filename}-{0:0{width}}".format( - i, pre_filename=pre_filename, width=width) + i, pre_filename=pre_filename, width=width + ) write_aims(filename, cell) def parse_set_of_forces(num_atoms, forces_filenames, verbose=True): - """parse the forces from output files in `forces_filenames`""" + """Parse the forces from output files in ``forces_filenames``.""" is_parsed = True force_sets = [] for i, filename in enumerate(forces_filenames): diff --git a/phonopy/interface/alm.py b/phonopy/interface/alm.py index 92372528..49feff47 100644 --- a/phonopy/interface/alm.py +++ b/phonopy/interface/alm.py @@ -1,3 +1,4 @@ +"""ALM force constants interface.""" # Copyright (C) 2018 Atsushi Togo # All rights reserved. # @@ -33,42 +34,50 @@ # POSSIBILITY OF SUCH DAMAGE. import sys + import numpy as np -def get_fc2(supercell, - primitive, - displacements, - forces, - atom_list=None, - options=None, - log_level=0): +def get_fc2( + supercell, + primitive, + displacements, + forces, + atom_list=None, + options=None, + log_level=0, +): + """Calculate fc2 using ALM.""" p2s_map = primitive.p2s_map - is_compact_fc = (atom_list is not None and - (atom_list == p2s_map).all()) - fc2 = run_alm(supercell, - primitive, - displacements, - forces, - 1, - is_compact_fc=is_compact_fc, - options=options, - log_level=log_level)[0] + is_compact_fc = atom_list is not None and (atom_list == p2s_map).all() + fc2 = run_alm( + supercell, + primitive, + displacements, + forces, + 1, + is_compact_fc=is_compact_fc, + options=options, + log_level=log_level, + )[0] if not is_compact_fc and atom_list is not None: - fc2 = np.array(fc2[atom_list], dtype='double', order='C') + fc2 = np.array(fc2[atom_list], dtype="double", order="C") return fc2 -def run_alm(supercell, - primitive, - displacements, - forces, - maxorder, - is_compact_fc=False, - options=None, - log_level=0): +def run_alm( + supercell, + primitive, + displacements, + forces, + maxorder, + is_compact_fc=False, + options=None, + log_level=0, +): + """Calculate force constants of arbitrary-order using ALM.""" fcs = None # This is returned. lattice = supercell.cell @@ -81,41 +90,43 @@ def run_alm(supercell, alm_options = _update_options(options) num_elems = len(np.unique(numbers)) if log_level: - print("---------------------------------" - " ALM start " - "--------------------------------") - print("ALM is a non-trivial force constants calculator. " - "Please cite the paper:") - print("T. Tadano and S. Tsuneyuki, " - "J. Phys. Soc. Jpn. 87, 041015 (2018).") - print("ALM is developed at https://github.com/ttadano/ALM by T. " - "Tadano.") + print( + "---------------------------------" + " ALM start " + "--------------------------------" + ) + print( + "ALM is a non-trivial force constants calculator. " "Please cite the paper:" + ) + print("T. Tadano and S. Tsuneyuki, " "J. Phys. Soc. Jpn. 87, 041015 (2018).") + print("ALM is developed at https://github.com/ttadano/ALM by T. " "Tadano.") if log_level == 1: print("Increase log-level to watch detailed ALM log.") - if 'norder' in alm_options: - _maxorder = alm_options['norder'] - elif 'maxorder' in alm_options: - _maxorder = alm_options['maxorder'] + if "norder" in alm_options: + _maxorder = alm_options["norder"] + elif "maxorder" in alm_options: + _maxorder = alm_options["maxorder"] else: _maxorder = maxorder shape = (_maxorder, num_elems, num_elems) - cutoff_radii = -np.ones(shape, dtype='double') - if alm_options['cutoff'] is not None: - if len(alm_options['cutoff']) == 1: - cutoff_radii[:] = alm_options['cutoff'][0] - elif np.prod(shape) == len(alm_options['cutoff']): - cutoff_radii[:] = np.reshape(alm_options['cutoff'], shape) + cutoff_radii = -np.ones(shape, dtype="double") + if alm_options["cutoff"] is not None: + if len(alm_options["cutoff"]) == 1: + cutoff_radii[:] = alm_options["cutoff"][0] + elif np.prod(shape) == len(alm_options["cutoff"]): + cutoff_radii[:] = np.reshape(alm_options["cutoff"], shape) else: raise RuntimeError("Cutoff is not properly set.") _disps, _forces, df_msg = _slice_displacements_and_forces( displacements, forces, - alm_options['ndata'], - alm_options['nstart'], - alm_options['nend']) + alm_options["ndata"], + alm_options["nstart"], + alm_options["nend"], + ) if log_level > 1: print("") @@ -138,29 +149,30 @@ def run_alm(supercell, with ALM(lattice, positions, numbers) as alm: if log_level > 0: - if alm_options['cutoff'] is not None: + if alm_options["cutoff"] is not None: for i in range(_maxorder): if _maxorder > 1: print("fc%d" % (i + 2)) - print(("cutoff" + " %6s" * num_elems) - % tuple(alm.kind_names.values())) + print( + ("cutoff" + " %6s" * num_elems) % tuple(alm.kind_names.values()) + ) for r, kn in zip(cutoff_radii[i], alm.kind_names.values()): - print((" %-3s" + " %6.2f" * num_elems) - % ((kn, ) + tuple(r))) + print((" %-3s" + " %6.2f" * num_elems) % ((kn,) + tuple(r))) if df_msg is not None: print(df_msg) if log_level > 1: print("") sys.stdout.flush() - alm.output_filename_prefix = alm_options['output_filename_prefix'] + alm.output_filename_prefix = alm_options["output_filename_prefix"] alm.verbosity = log_level_alm alm.define( _maxorder, cutoff_radii=cutoff_radii, - nbody=alm_options['nbody'], - symmetrization_basis=alm_options['symmetrization_basis']) + nbody=alm_options["nbody"], + symmetrization_basis=alm_options["symmetrization_basis"], + ) alm.displacements = _disps alm.forces = _forces @@ -171,32 +183,30 @@ def run_alm(supercell, optcontrol[key] = alm_options[key] if optcontrol: alm.optimizer_control = optcontrol - if ('cross_validation' in optcontrol and - optcontrol['cross_validation'] > 0): - alm.optimize(solver=alm_options['solver']) - optcontrol['cross_validation'] = 0 - optcontrol['l1_alpha'] = alm.cv_l1_alpha + if "cross_validation" in optcontrol and optcontrol["cross_validation"] > 0: + alm.optimize(solver=alm_options["solver"]) + optcontrol["cross_validation"] = 0 + optcontrol["l1_alpha"] = alm.cv_l1_alpha alm.optimizer_control = optcontrol - alm.optimize(solver=alm_options['solver']) + alm.optimize(solver=alm_options["solver"]) - fcs = _extract_fc_from_alm(alm, - natom, - maxorder, - is_compact_fc, - p2s_map=p2s_map, - p2p_map=p2p_map) + fcs = _extract_fc_from_alm( + alm, natom, maxorder, is_compact_fc, p2s_map=p2s_map, p2p_map=p2p_map + ) if log_level: - print("----------------------------------" - " ALM end " - "---------------------------------") + print( + "----------------------------------" + " ALM end " + "---------------------------------" + ) return fcs def _update_options(fc_calculator_options): - """Set ALM options with appropriate data types + """Set ALM options with appropriate data types. fc_calculator_options : str This string should be written such as follows: @@ -208,43 +218,46 @@ def _update_options(fc_calculator_options): is cast to have its appropriate data type for ALM in this method. """ - try: from alm import optimizer_control_data_types except ImportError: raise ImportError("ALM python module was not found.") # Default settings. - alm_options = {'solver': 'dense', - 'ndata': None, - 'nstart': None, - 'nend': None, - 'nbody': None, - 'cutoff': None, - 'symmetrization_basis': 'Lattice', - 'output_filename_prefix': None} + alm_options = { + "solver": "dense", + "ndata": None, + "nstart": None, + "nend": None, + "nbody": None, + "cutoff": None, + "symmetrization_basis": "Lattice", + "output_filename_prefix": None, + } if fc_calculator_options is not None: - alm_option_types = {'cutoff': np.double, - 'maxorder': int, - 'norder': int, - 'ndata': int, - 'nstart': int, - 'nend': int, - 'nbody': np.intc, - 'output_filename_prefix': str, - 'solver': str, - 'symmetrization_basis': str} + alm_option_types = { + "cutoff": np.double, + "maxorder": int, + "norder": int, + "ndata": int, + "nstart": int, + "nend": int, + "nbody": np.intc, + "output_filename_prefix": str, + "solver": str, + "symmetrization_basis": str, + } alm_option_types.update(optimizer_control_data_types) for option_str in fc_calculator_options.split(","): - key, val = [x.strip() for x in option_str.split('=')[:2]] + key, val = [x.strip() for x in option_str.split("=")[:2]] if key.lower() in alm_option_types: if alm_option_types[key.lower()] is np.double: option_value = np.array( - [float(x) for x in val.split()], dtype='double') + [float(x) for x in val.split()], dtype="double" + ) elif alm_option_types[key.lower()] is np.intc: - option_value = np.array( - [int(x) for x in val.split()], dtype='intc') + option_value = np.array([int(x) for x in val.split()], dtype="intc") else: option_value = alm_option_types[key.lower()](val) alm_options[key] = option_value @@ -258,38 +271,40 @@ def _slice_displacements_and_forces(d, f, ndata, nstart, nend): _f = f[:ndata] msg = "Number of displacement supercells: %d" % ndata elif nstart is not None and nend is not None: - _d = d[nstart - 1:nend] - _f = f[nstart - 1:nend] + _d = d[nstart - 1 : nend] + _f = f[nstart - 1 : nend] msg = "Supercell index range: %d - %d" % (nstart, nend) else: return d, f, None - return (np.array(_d, dtype='double', order='C'), - np.array(_f, dtype='double', order='C'), msg) + return ( + np.array(_d, dtype="double", order="C"), + np.array(_f, dtype="double", order="C"), + msg, + ) -def _extract_fc_from_alm(alm, - natom, - maxorder, - is_compact_fc, - p2s_map=None, - p2p_map=None): +def _extract_fc_from_alm( + alm, natom, maxorder, is_compact_fc, p2s_map=None, p2p_map=None +): # Harmonic: order=1, 3rd: order=2, ... fcs = [] for order in range(1, maxorder + 1): fc = None p2s_map_alm = alm.getmap_primitive_to_supercell()[0] - if (is_compact_fc and - len(p2s_map_alm) == len(p2s_map) and - (p2s_map_alm == p2s_map).all()): - fc_shape = ( - (len(p2s_map), ) + (natom, ) * order + (3, ) * (order + 1)) - fc = np.zeros(fc_shape, dtype='double', order='C') + if ( + is_compact_fc + and len(p2s_map_alm) == len(p2s_map) + and (p2s_map_alm == p2s_map).all() + ): + fc_shape = (len(p2s_map),) + (natom,) * order + (3,) * (order + 1) + fc = np.zeros(fc_shape, dtype="double", order="C") for fc_elem, indices in zip( - *alm.get_fc(order, mode='origin', permutation=1)): + *alm.get_fc(order, mode="origin", permutation=1) + ): v = indices // 3 c = indices % 3 - selection = (p2p_map[v[0]], ) + tuple(v[1:]) + tuple(c) + selection = (p2p_map[v[0]],) + tuple(v[1:]) + tuple(c) fc[selection] = fc_elem if fc is None: @@ -297,16 +312,14 @@ def _extract_fc_from_alm(alm, atom_list = p2s_map else: atom_list = np.arange(natom, dtype=int) - fc_shape = ( - (len(atom_list), ) + (natom, ) * order + (3, ) * (order + 1)) - fc = np.zeros(fc_shape, dtype='double', order='C') - for fc_elem, indices in zip( - *alm.get_fc(order, mode='all', permutation=1)): + fc_shape = (len(atom_list),) + (natom,) * order + (3,) * (order + 1) + fc = np.zeros(fc_shape, dtype="double", order="C") + for fc_elem, indices in zip(*alm.get_fc(order, mode="all", permutation=1)): v = indices // 3 idx = np.where(atom_list == v[0])[0] if len(idx) > 0: c = indices % 3 - selection = (idx[0], ) + tuple(v[1:]) + tuple(c) + selection = (idx[0],) + tuple(v[1:]) + tuple(c) fc[selection] = fc_elem fcs.append(fc) diff --git a/phonopy/interface/calculator.py b/phonopy/interface/calculator.py index 53efbd1c..248e8e00 100644 --- a/phonopy/interface/calculator.py +++ b/phonopy/interface/calculator.py @@ -1,3 +1,4 @@ +"""Routines to handle various calculator interfaces.""" # Copyright (C) 2014 Atsushi Togo # All rights reserved. # @@ -33,60 +34,71 @@ # POSSIBILITY OF SUCH DAMAGE. import os -import yaml +from argparse import ArgumentParser + import numpy as np +import yaml + from phonopy.interface.phonopy_yaml import PhonopyYaml -from phonopy.structure.dataset import get_displacements_and_forces -from phonopy.structure.cells import determinant from phonopy.interface.vasp import sort_positions_by_symbols +from phonopy.structure.cells import determinant +from phonopy.structure.dataset import get_displacements_and_forces +from phonopy.units import ( + AbinitToTHz, + Bohr, + CastepToTHz, + CP2KToTHz, + CrystalToTHz, + DftbpToTHz, + ElkToTHz, + FleurToTHz, + Hartree, + PwscfToTHz, + Rydberg, + SiestaToTHz, + TurbomoleToTHz, + VaspToTHz, + Wien2kToTHz, +) calculator_info = { - 'abinit': {'option': {'name': "--abinit", - 'help': "Invoke Abinit mode"}}, - 'aims': {'option': {'name': "--aims", - 'help': "Invoke FHI-aims mode"}}, - 'cp2k': {'option': {'name': "--cp2k", - 'help': "Invoke CP2K mode"}}, - 'crystal': {'option': {'name': "--crystal", - 'help': "Invoke CRYSTAL mode"}}, - 'dftbp': {'option': {'name': "--dftb+", - 'help': "Invoke dftb+ mode"}}, - 'elk': {'option': {'name': "--elk", - 'help': "Invoke elk mode"}}, - 'qe': {'option': {'name': "--qe", - 'help': "Invoke Quantum espresso (QE) mode"}}, - 'siesta': {'option': {'name': "--siesta", - 'help': "Invoke Siesta mode"}}, - 'turbomole': {'option': {'name': "--turbomole", - 'help': "Invoke TURBOMOLE mode"}}, - 'vasp': {'option': {'name': "--vasp", - 'help': "Invoke Vasp mode"}}, - 'wien2k': {'option': {'name': "--wien2k", - 'help': "Invoke Wien2k mode"}}, - 'castep': {'option': {'name': "--castep", - 'help': "Invoke CASTEP mode"}}, - 'fleur': {'option': {'name': "--fleur", - 'help': "Invoke Fleur mode"}}, + "abinit": {"option": {"name": "--abinit", "help": "Invoke Abinit mode"}}, + "aims": {"option": {"name": "--aims", "help": "Invoke FHI-aims mode"}}, + "cp2k": {"option": {"name": "--cp2k", "help": "Invoke CP2K mode"}}, + "crystal": {"option": {"name": "--crystal", "help": "Invoke CRYSTAL mode"}}, + "dftbp": {"option": {"name": "--dftb+", "help": "Invoke dftb+ mode"}}, + "elk": {"option": {"name": "--elk", "help": "Invoke elk mode"}}, + "qe": {"option": {"name": "--qe", "help": "Invoke Quantum espresso (QE) mode"}}, + "siesta": {"option": {"name": "--siesta", "help": "Invoke Siesta mode"}}, + "turbomole": {"option": {"name": "--turbomole", "help": "Invoke TURBOMOLE mode"}}, + "vasp": {"option": {"name": "--vasp", "help": "Invoke Vasp mode"}}, + "wien2k": {"option": {"name": "--wien2k", "help": "Invoke Wien2k mode"}}, + "castep": {"option": {"name": "--castep", "help": "Invoke CASTEP mode"}}, + "fleur": {"option": {"name": "--fleur", "help": "Invoke Fleur mode"}}, } -def add_arguments_of_calculators(parser, calculator_info): +def add_arguments_of_calculators(parser: ArgumentParser, calculator_info): + """Add options of calculators to ArgumentParser class instance.""" for calculator in calculator_info: - option = calculator_info[calculator]['option'] + option = calculator_info[calculator]["option"] parser.add_argument( - option['name'], dest="%s_mode" % calculator, action="store_true", - default=False, help=option['help']) + option["name"], + dest="%s_mode" % calculator, + action="store_true", + default=False, + help=option["help"], + ) def get_interface_mode(args_dict): - """Return calculator name + """Return calculator name. The calculator name is obtained from command option arguments where argparse is used. The argument attribute name has to be "{calculator}_mode". Then this method returns "{calculator}". """ - for calculator in calculator_info: mode = "%s_mode" % calculator if mode in args_dict and args_dict[mode]: @@ -94,25 +106,20 @@ def get_interface_mode(args_dict): return None -def convert_crystal_structure(filename_in, - interface_in, - filename_out, - interface_out): - cell, optional_structure_info = read_crystal_structure( - filename=filename_in, - interface_mode=interface_in) +def convert_crystal_structure(filename_in, interface_in, filename_out, interface_out): + """Convert crystal structures between different calculator interfaces.""" + cell, _ = read_crystal_structure(filename=filename_in, interface_mode=interface_in) units_in = get_default_physical_units(interface_in) units_out = get_default_physical_units(interface_out) - factor = units_in['distance_to_A'] / units_out['distance_to_A'] + factor = units_in["distance_to_A"] / units_out["distance_to_A"] cell.cell = cell.cell * factor write_crystal_structure(filename_out, cell, interface_mode=interface_out) -def write_crystal_structure(filename, - cell, - interface_mode=None, - optional_structure_info=None): - """Utility method to write out a crystal structure +def write_crystal_structure( + filename, cell, interface_mode=None, optional_structure_info=None +): + """Write crystal structure to file in each calculator format. filename : str, optional File name to be used to write out the crystal structure. @@ -126,65 +133,79 @@ def write_crystal_structure(filename, See the docstring. Default is None. """ - - if interface_mode is None or interface_mode == 'vasp': + if interface_mode is None or interface_mode == "vasp": import phonopy.interface.vasp as vasp + vasp.write_vasp(filename, cell) - elif interface_mode == 'abinit': + elif interface_mode == "abinit": import phonopy.interface.abinit as abinit + abinit.write_abinit(filename, cell) - elif interface_mode == 'qe': + elif interface_mode == "qe": import phonopy.interface.qe as qe + pp_filenames = optional_structure_info[1] qe.write_pwscf(filename, cell, pp_filenames) - elif interface_mode == 'wien2k': + elif interface_mode == "wien2k": import phonopy.interface.wien2k as wien2k + _, npts, r0s, rmts = optional_structure_info wien2k.write_wein2k(filename, cell, npts, r0s, rmts) - elif interface_mode == 'elk': + elif interface_mode == "elk": import phonopy.interface.elk as elk + sp_filenames = optional_structure_info[1] elk.write_elk(filename, cell, sp_filenames) - elif interface_mode == 'siesta': + elif interface_mode == "siesta": import phonopy.interface.siesta as siesta + atypes = optional_structure_info[1] siesta.write_siesta(filename, cell, atypes) - elif interface_mode == 'cp2k': + elif interface_mode == "cp2k": import phonopy.interface.cp2k as cp2k + _, tree = optional_structure_info cp2k.write_cp2k_by_filename(filename, cell, tree) - elif interface_mode == 'crystal': + elif interface_mode == "crystal": import phonopy.interface.crystal as crystal + conv_numbers = optional_structure_info[1] crystal.write_crystal(filename, cell, conv_numbers) - elif interface_mode == 'dftbp': + elif interface_mode == "dftbp": import phonopy.interface.dftbp as dftbp + dftbp.write_dftbp(filename, cell) - elif interface_mode == 'turbomole': + elif interface_mode == "turbomole": import phonopy.interface.turbomole as turbomole + turbomole.write_turbomole(filename, cell) - elif interface_mode == 'aims': + elif interface_mode == "aims": import phonopy.interface.aims as aims + aims.write_aims(filename, cell) - elif interface_mode == 'castep': + elif interface_mode == "castep": import phonopy.interface.castep as castep + castep.write_castep(filename, cell) - elif interface_mode == 'fleur': + elif interface_mode == "fleur": import phonopy.interface.fleur as fleur + speci, restlines = optional_structure_info - fleur.write_fleur(filename, cell, speci, N, restlines) + fleur.write_fleur(filename, cell, speci, 1, restlines) else: raise RuntimeError("No calculator interface was found.") -def write_supercells_with_displacements(interface_mode, - supercell, - cells_with_disps, - optional_structure_info, - displacement_ids=None, - zfill_width=3, - additional_info=None): - """Utility method to write out supercell structures with displacements +def write_supercells_with_displacements( + interface_mode, + supercell, + cells_with_disps, + optional_structure_info, + displacement_ids=None, + zfill_width=3, + additional_info=None, +): + """Write supercell with displacements to files in each calculator format. interface_mode : str Calculator interface such as 'vasp', 'qe', ... @@ -207,80 +228,91 @@ def write_supercells_with_displacements(interface_mode, Default is None. """ - if displacement_ids is None: ids = np.arange(len(cells_with_disps), dtype=int) + 1 else: ids = displacement_ids args = (supercell, cells_with_disps, ids) - kwargs = {'width': zfill_width} - if 'pre_filename' in additional_info: - kwargs['pre_filename'] = additional_info['pre_filename'] + kwargs = {"width": zfill_width} + if "pre_filename" in additional_info: + kwargs["pre_filename"] = additional_info["pre_filename"] - if interface_mode is None or interface_mode == 'vasp': + if interface_mode is None or interface_mode == "vasp": import phonopy.interface.vasp as vasp + vasp.write_supercells_with_displacements(*args, **kwargs) write_magnetic_moments(supercell, sort_by_elements=True) - elif interface_mode == 'abinit': + elif interface_mode == "abinit": import phonopy.interface.abinit as abinit + abinit.write_supercells_with_displacements(*args, **kwargs) - elif interface_mode == 'qe': + elif interface_mode == "qe": import phonopy.interface.qe as qe + pp_filenames = optional_structure_info[1] - qe_args = args + (pp_filenames, ) + qe_args = args + (pp_filenames,) qe.write_supercells_with_displacements(*qe_args, **kwargs) write_magnetic_moments(supercell, sort_by_elements=False) - elif interface_mode == 'wien2k': + elif interface_mode == "wien2k": import phonopy.interface.wien2k as wien2k + unitcell_filename, npts, r0s, rmts = optional_structure_info - N = abs(determinant(additional_info['supercell_matrix'])) + N = abs(determinant(additional_info["supercell_matrix"])) w2k_args = args + (npts, r0s, rmts, N) - if 'pre_filename' not in kwargs: - kwargs['pre_filename'] = unitcell_filename + if "pre_filename" not in kwargs: + kwargs["pre_filename"] = unitcell_filename wien2k.write_supercells_with_displacements(*w2k_args, **kwargs) - elif interface_mode == 'elk': + elif interface_mode == "elk": import phonopy.interface.elk as elk + sp_filenames = optional_structure_info[1] - elk_args = args + (sp_filenames, ) + elk_args = args + (sp_filenames,) elk.write_supercells_with_displacements(*elk_args, **kwargs) - elif interface_mode == 'siesta': + elif interface_mode == "siesta": import phonopy.interface.siesta as siesta + atypes = optional_structure_info[1] - sst_args = args + (atypes, ) + sst_args = args + (atypes,) siesta.write_supercells_with_displacements(*sst_args, **kwargs) - elif interface_mode == 'cp2k': + elif interface_mode == "cp2k": import phonopy.interface.cp2k as cp2k - cp2k_args = args + (optional_structure_info, ) + + cp2k_args = args + (optional_structure_info,) cp2k.write_supercells_with_displacements(*cp2k_args, **kwargs) - elif interface_mode == 'crystal': + elif interface_mode == "crystal": import phonopy.interface.crystal as crystal + if additional_info is None: - kwargs['template_file'] = "TEMPLATE" + kwargs["template_file"] = "TEMPLATE" else: - kwargs['template_file'] = additional_info.get('template_file', - "TEMPLATE") + kwargs["template_file"] = additional_info.get("template_file", "TEMPLATE") conv_numbers = optional_structure_info[1] - N = abs(determinant(additional_info['supercell_matrix'])) + N = abs(determinant(additional_info["supercell_matrix"])) cst_args = args + (conv_numbers, N) crystal.write_supercells_with_displacements(*cst_args, **kwargs) - elif interface_mode == 'dftbp': + elif interface_mode == "dftbp": import phonopy.interface.dftbp as dftbp + dftbp.write_supercells_with_displacements(*args, **kwargs) - elif interface_mode == 'turbomole': + elif interface_mode == "turbomole": import phonopy.interface.turbomole as turbomole + turbomole.write_supercells_with_displacements(*args, **kwargs) - elif interface_mode == 'aims': + elif interface_mode == "aims": import phonopy.interface.aims as aims + aims.write_supercells_with_displacements(*args, **kwargs) - elif interface_mode == 'castep': + elif interface_mode == "castep": import phonopy.interface.castep as castep + castep.write_supercells_with_displacements(*args, **kwargs) - elif interface_mode == 'fleur': + elif interface_mode == "fleur": import phonopy.interface.fleur as fleur + speci = optional_structure_info[1] restlines = optional_structure_info[2] - N = abs(determinant(additional_info['supercell_matrix'])) + N = abs(determinant(additional_info["supercell_matrix"])) fleur_args = args + (speci, N, restlines) fleur.write_supercells_with_displacements(*fleur_args, **kwargs) else: @@ -288,15 +320,17 @@ def write_supercells_with_displacements(interface_mode, def write_magnetic_moments(cell, sort_by_elements=False): + """Write MAGMOM.""" magmoms = cell.magnetic_moments if magmoms is not None: if sort_by_elements: (_, _, _, sort_list) = sort_positions_by_symbols( - cell.symbols, cell.scaled_positions) + cell.symbols, cell.scaled_positions + ) else: sort_list = range(cell.get_number_of_atoms()) - with open("MAGMOM", 'w') as w: + with open("MAGMOM", "w") as w: w.write(" MAGMOM = ") for i in sort_list: w.write("%f " % magmoms[i]) @@ -304,11 +338,10 @@ def write_magnetic_moments(cell, sort_by_elements=False): w.close() -def read_crystal_structure(filename=None, - interface_mode=None, - chemical_symbols=None, - phonopy_yaml_cls=None): - """Returns crystal structure information +def read_crystal_structure( + filename=None, interface_mode=None, chemical_symbols=None, phonopy_yaml_cls=None +): + """Return crystal structure from file in each calculator format. Parameters ---------- @@ -336,8 +369,7 @@ def read_crystal_structure(filename=None, and the rest is dependent on calculator interface. """ - - if interface_mode == 'phonopy_yaml': + if interface_mode == "phonopy_yaml": if phonopy_yaml_cls is None: return _read_phonopy_yaml(filename, PhonopyYaml) else: @@ -352,125 +384,148 @@ def read_crystal_structure(filename=None, if not os.path.isfile(cell_filename): return None, (cell_filename,) - if interface_mode is None or interface_mode == 'vasp': + if interface_mode is None or interface_mode == "vasp": from phonopy.interface.vasp import read_vasp + if chemical_symbols is None: unitcell = read_vasp(cell_filename) else: unitcell = read_vasp(cell_filename, symbols=chemical_symbols) return unitcell, (cell_filename,) - elif interface_mode == 'abinit': + elif interface_mode == "abinit": from phonopy.interface.abinit import read_abinit + unitcell = read_abinit(cell_filename) return unitcell, (cell_filename,) - elif interface_mode == 'qe': + elif interface_mode == "qe": from phonopy.interface.qe import read_pwscf + unitcell, pp_filenames = read_pwscf(cell_filename) return unitcell, (cell_filename, pp_filenames) - elif interface_mode == 'wien2k': + elif interface_mode == "wien2k": from phonopy.interface.wien2k import parse_wien2k_struct + unitcell, npts, r0s, rmts = parse_wien2k_struct(cell_filename) return unitcell, (cell_filename, npts, r0s, rmts) - elif interface_mode == 'elk': + elif interface_mode == "elk": from phonopy.interface.elk import read_elk + unitcell, sp_filenames = read_elk(cell_filename) return unitcell, (cell_filename, sp_filenames) - elif interface_mode == 'siesta': + elif interface_mode == "siesta": from phonopy.interface.siesta import read_siesta + unitcell, atypes = read_siesta(cell_filename) return unitcell, (cell_filename, atypes) - elif interface_mode == 'cp2k': + elif interface_mode == "cp2k": from phonopy.interface.cp2k import read_cp2k + unitcell, config_tree = read_cp2k(cell_filename) return unitcell, (cell_filename, config_tree) - elif interface_mode == 'crystal': + elif interface_mode == "crystal": from phonopy.interface.crystal import read_crystal + unitcell, conv_numbers = read_crystal(cell_filename) return unitcell, (cell_filename, conv_numbers) - elif interface_mode == 'dftbp': + elif interface_mode == "dftbp": from phonopy.interface.dftbp import read_dftbp + unitcell = read_dftbp(cell_filename) return unitcell, (cell_filename,) - elif interface_mode == 'turbomole': + elif interface_mode == "turbomole": from phonopy.interface.turbomole import read_turbomole + unitcell = read_turbomole(cell_filename) return unitcell, (cell_filename,) - elif interface_mode == 'aims': + elif interface_mode == "aims": from phonopy.interface.aims import read_aims + unitcell = read_aims(cell_filename) return unitcell, (cell_filename,) - elif interface_mode == 'castep': + elif interface_mode == "castep": from phonopy.interface.castep import read_castep + unitcell = read_castep(cell_filename) return unitcell, (cell_filename,) - elif interface_mode == 'fleur': + elif interface_mode == "fleur": from phonopy.interface.fleur import read_fleur + unitcell, speci, restlines = read_fleur(cell_filename) - return unitcell, (cell_filename,speci,restlines) + return unitcell, (cell_filename, speci, restlines) else: raise RuntimeError("No calculator interface was found.") def get_default_cell_filename(interface_mode): - if interface_mode is None or interface_mode == 'vasp': + """Return default filename of unit cell structure of each calculator.""" + if interface_mode is None or interface_mode == "vasp": return "POSCAR" - elif interface_mode in ('abinit', 'qe'): + elif interface_mode in ("abinit", "qe"): return "unitcell.in" - elif interface_mode == 'wien2k': + elif interface_mode == "wien2k": return "case.struct" - elif interface_mode == 'elk': + elif interface_mode == "elk": return "elk.in" - elif interface_mode == 'siesta': + elif interface_mode == "siesta": return "input.fdf" - elif interface_mode == 'cp2k': + elif interface_mode == "cp2k": return "unitcell.inp" - elif interface_mode == 'crystal': + elif interface_mode == "crystal": return "crystal.o" - elif interface_mode == 'dftbp': + elif interface_mode == "dftbp": return "geo.gen" - elif interface_mode == 'turbomole': + elif interface_mode == "turbomole": return "control" - elif interface_mode == 'aims': + elif interface_mode == "aims": return "geometry.in" - elif interface_mode in ('castep'): + elif interface_mode in ("castep"): return "unitcell.cell" - elif interface_mode == 'fleur': + elif interface_mode == "fleur": return "fleur.in" else: return None def get_default_supercell_filename(interface_mode): - if interface_mode == 'phonopy_yaml': + """Return default filename of supercell structure of each calculator.""" + if interface_mode == "phonopy_yaml": return "phonopy_disp.yaml" - elif interface_mode is None or interface_mode == 'vasp': + elif interface_mode is None or interface_mode == "vasp": return "SPOSCAR" - elif interface_mode in ('abinit', 'elk', 'qe', 'fleur'): + elif interface_mode in ("abinit", "elk", "qe", "fleur"): return "supercell.in" - elif interface_mode == 'wien2k': + elif interface_mode == "wien2k": return "case.structS" - elif interface_mode == 'siesta': + elif interface_mode == "siesta": return "supercell.fdf" - elif interface_mode == 'cp2k': + elif interface_mode == "cp2k": # CP2K interface generates filenames based on original project name return None - elif interface_mode == 'crystal': + elif interface_mode == "crystal": return None # supercell.ext can not be parsed by crystal interface. - elif interface_mode == 'dftbp': + elif interface_mode == "dftbp": return "geo.genS" - elif interface_mode == 'turbomole': + elif interface_mode == "turbomole": return None # TURBOMOLE interface generates directories with inputs - elif interface_mode == 'aims': + elif interface_mode == "aims": return "geometry.in.supercell" - elif interface_mode in ('castep'): + elif interface_mode in ("castep"): return "supercell.cell" else: return None def get_default_displacement_distance(interface_mode): - if interface_mode in ('wien2k', 'abinit', 'elk', 'qe', 'siesta', - 'turbomole', 'fleur'): + """Return default displacement distance of each calculator.""" + if interface_mode in ( + "wien2k", + "abinit", + "elk", + "qe", + "siesta", + "turbomole", + "fleur", + ): displacement_distance = 0.02 else: # default or vasp, crystal, cp2k displacement_distance = 0.01 @@ -478,7 +533,7 @@ def get_default_displacement_distance(interface_mode): def get_default_physical_units(interface_mode=None): - """Return physical units used for calculators + """Return physical units of eachi calculator. Physical units: energy, distance, atomic mass, force, force constants vasp : eV, angstrom, AMU, eV/angstrom, eV/angstrom^2 @@ -499,147 +554,150 @@ def get_default_physical_units(interface_mode=None): the 'get_force_constant_conversion_factor' method. """ + units = { + "factor": None, + "nac_factor": None, + "distance_to_A": None, + "force_to_eVperA": None, + "force_constants_unit": None, + "length_unit": None, + } - from phonopy.units import (Wien2kToTHz, AbinitToTHz, PwscfToTHz, ElkToTHz, - SiestaToTHz, VaspToTHz, CP2KToTHz, CrystalToTHz, - DftbpToTHz, TurbomoleToTHz, CastepToTHz, FleurToTHz, - Hartree, Bohr, Rydberg) - - units = {'factor': None, - 'nac_factor': None, - 'distance_to_A': None, - 'force_to_eVperA': None, - 'force_constants_unit': None, - 'length_unit': None} - - if interface_mode is None or interface_mode in ('vasp', 'aims'): - units['factor'] = VaspToTHz - units['nac_factor'] = Hartree * Bohr - units['distance_to_A'] = 1.0 - units['force_constants_unit'] = 'eV/angstrom^2' - units['length_unit'] = 'angstrom' - elif interface_mode == 'abinit': - units['factor'] = AbinitToTHz - units['nac_factor'] = Hartree / Bohr - units['distance_to_A'] = Bohr - units['force_constants_unit'] = 'eV/angstrom.au' - units['length_unit'] = 'au' - elif interface_mode == 'qe': - units['factor'] = PwscfToTHz - units['nac_factor'] = 2.0 - units['distance_to_A'] = Bohr - units['force_to_eVperA'] = Rydberg / Bohr - units['force_constants_unit'] = 'Ry/au^2' - units['length_unit'] = 'au' - elif interface_mode == 'wien2k': - units['factor'] = Wien2kToTHz - units['nac_factor'] = 2000.0 - units['distance_to_A'] = Bohr - units['force_constants_unit'] = 'mRy/au^2' - units['length_unit'] = 'au' - elif interface_mode == 'elk': - units['factor'] = ElkToTHz - units['nac_factor'] = 1.0 - units['distance_to_A'] = Bohr - units['force_constants_unit'] = 'hartree/au^2' - units['length_unit'] = 'au' - elif interface_mode == 'siesta': - units['factor'] = SiestaToTHz - units['nac_factor'] = Hartree / Bohr - units['distance_to_A'] = Bohr - units['force_constants_unit'] = 'eV/angstrom.au' - units['length_unit'] = 'au' - elif interface_mode == 'cp2k': - units['factor'] = CP2KToTHz - units['nac_factor'] = None # not implemented - units['distance_to_A'] = 1.0 - units['force_constants_unit'] = 'hartree/angstrom.au' - units['length_unit'] = 'angstrom' - elif interface_mode == 'crystal': - units['factor'] = CrystalToTHz - units['nac_factor'] = Hartree * Bohr - units['distance_to_A'] = 1.0 - units['force_constants_unit'] = 'eV/angstrom^2' - units['length_unit'] = 'angstrom' - elif interface_mode == 'dftbp': - units['factor'] = DftbpToTHz - units['nac_factor'] = Hartree * Bohr - units['distance_to_A'] = Bohr - units['force_constants_unit'] = 'hartree/au^2' - units['length_unit'] = 'au' - elif interface_mode == 'turbomole': - units['factor'] = TurbomoleToTHz - units['nac_factor'] = 1.0 - units['distance_to_A'] = Bohr - units['force_to_eVperA'] = Hartree / Bohr - units['force_constants_unit'] = 'hartree/au^2' - units['length_unit'] = 'au' - elif interface_mode == 'castep': - units['factor'] = CastepToTHz - units['nac_factor'] = Hartree * Bohr - units['distance_to_A'] = 1.0 - units['force_constants_unit'] = 'eV/angstrom^2' - units['length_unit'] = 'angstrom' - elif interface_mode == 'fleur': - units['factor'] = FleurToTHz - units['nac_factor'] = 1.0 - units['distance_to_A'] = Bohr - units['force_constants_unit'] = 'hartree/au^2' - units['length_unit'] = 'au' + if interface_mode is None or interface_mode in ("vasp", "aims"): + units["factor"] = VaspToTHz + units["nac_factor"] = Hartree * Bohr + units["distance_to_A"] = 1.0 + units["force_constants_unit"] = "eV/angstrom^2" + units["length_unit"] = "angstrom" + elif interface_mode == "abinit": + units["factor"] = AbinitToTHz + units["nac_factor"] = Hartree / Bohr + units["distance_to_A"] = Bohr + units["force_constants_unit"] = "eV/angstrom.au" + units["length_unit"] = "au" + elif interface_mode == "qe": + units["factor"] = PwscfToTHz + units["nac_factor"] = 2.0 + units["distance_to_A"] = Bohr + units["force_to_eVperA"] = Rydberg / Bohr + units["force_constants_unit"] = "Ry/au^2" + units["length_unit"] = "au" + elif interface_mode == "wien2k": + units["factor"] = Wien2kToTHz + units["nac_factor"] = 2000.0 + units["distance_to_A"] = Bohr + units["force_constants_unit"] = "mRy/au^2" + units["length_unit"] = "au" + elif interface_mode == "elk": + units["factor"] = ElkToTHz + units["nac_factor"] = 1.0 + units["distance_to_A"] = Bohr + units["force_constants_unit"] = "hartree/au^2" + units["length_unit"] = "au" + elif interface_mode == "siesta": + units["factor"] = SiestaToTHz + units["nac_factor"] = Hartree / Bohr + units["distance_to_A"] = Bohr + units["force_constants_unit"] = "eV/angstrom.au" + units["length_unit"] = "au" + elif interface_mode == "cp2k": + units["factor"] = CP2KToTHz + units["nac_factor"] = None # not implemented + units["distance_to_A"] = 1.0 + units["force_constants_unit"] = "hartree/angstrom.au" + units["length_unit"] = "angstrom" + elif interface_mode == "crystal": + units["factor"] = CrystalToTHz + units["nac_factor"] = Hartree * Bohr + units["distance_to_A"] = 1.0 + units["force_constants_unit"] = "eV/angstrom^2" + units["length_unit"] = "angstrom" + elif interface_mode == "dftbp": + units["factor"] = DftbpToTHz + units["nac_factor"] = Hartree * Bohr + units["distance_to_A"] = Bohr + units["force_constants_unit"] = "hartree/au^2" + units["length_unit"] = "au" + elif interface_mode == "turbomole": + units["factor"] = TurbomoleToTHz + units["nac_factor"] = 1.0 + units["distance_to_A"] = Bohr + units["force_to_eVperA"] = Hartree / Bohr + units["force_constants_unit"] = "hartree/au^2" + units["length_unit"] = "au" + elif interface_mode == "castep": + units["factor"] = CastepToTHz + units["nac_factor"] = Hartree * Bohr + units["distance_to_A"] = 1.0 + units["force_constants_unit"] = "eV/angstrom^2" + units["length_unit"] = "angstrom" + elif interface_mode == "fleur": + units["factor"] = FleurToTHz + units["nac_factor"] = 1.0 + units["distance_to_A"] = Bohr + units["force_constants_unit"] = "hartree/au^2" + units["length_unit"] = "au" return units -def get_force_sets(interface_mode, - num_atoms, - num_displacements, - force_filenames, - disp_filename=None, - verbose=True): - if interface_mode is None or interface_mode == 'vasp': +def get_force_sets( + interface_mode, + num_atoms, + force_filenames, + verbose=True, +): + """Read calculator output files and parse force sets. + + Note + ---- + Wien2k output is treated by ``get_force_sets_wien2k``. + + """ + if interface_mode is None or interface_mode == "vasp": from phonopy.interface.vasp import parse_set_of_forces - elif interface_mode == 'abinit': + elif interface_mode == "abinit": from phonopy.interface.abinit import parse_set_of_forces - elif interface_mode == 'qe': + elif interface_mode == "qe": from phonopy.interface.qe import parse_set_of_forces - elif interface_mode == 'elk': + elif interface_mode == "elk": from phonopy.interface.elk import parse_set_of_forces - elif interface_mode == 'siesta': + elif interface_mode == "siesta": from phonopy.interface.siesta import parse_set_of_forces - elif interface_mode == 'cp2k': + elif interface_mode == "cp2k": from phonopy.interface.cp2k import parse_set_of_forces - elif interface_mode == 'crystal': + elif interface_mode == "crystal": from phonopy.interface.crystal import parse_set_of_forces - elif interface_mode == 'dftbp': + elif interface_mode == "dftbp": from phonopy.interface.dftbp import parse_set_of_forces - elif interface_mode == 'turbomole': + elif interface_mode == "turbomole": from phonopy.interface.turbomole import parse_set_of_forces - elif interface_mode == 'aims': + elif interface_mode == "aims": from phonopy.interface.aims import parse_set_of_forces - elif interface_mode == 'castep': + elif interface_mode == "castep": from phonopy.interface.castep import parse_set_of_forces - elif interface_mode == 'fleur': + elif interface_mode == "fleur": from phonopy.interface.fleur import parse_set_of_forces else: return [] - force_sets = parse_set_of_forces(num_atoms, - force_filenames, - verbose=verbose) + force_sets = parse_set_of_forces(num_atoms, force_filenames, verbose=verbose) return force_sets -def get_force_sets_wien2k(num_displacements, - force_filenames, - disp_filename, - supercell, - disp_dataset, - wien2k_P1_mode=False, - symmetry_tolerance=None, - verbose=False): +def get_force_sets_wien2k( + force_filenames, + supercell, + disp_dataset, + wien2k_P1_mode=False, + symmetry_tolerance=None, + verbose=False, +): + """Read Wien2k output files and parse force sets.""" from phonopy.interface.wien2k import parse_set_of_forces + disps, _ = get_displacements_and_forces(disp_dataset) force_sets = parse_set_of_forces( disps, @@ -647,22 +705,24 @@ def get_force_sets_wien2k(num_displacements, supercell, wien2k_P1_mode=wien2k_P1_mode, symmetry_tolerance=symmetry_tolerance, - verbose=verbose) + verbose=verbose, + ) return force_sets def get_force_constant_conversion_factor(unit, interface_mode): - from phonopy.units import Bohr, Rydberg, Hartree - - _unit = unit.replace('Angstrom', 'angstrom') # backward compatibility + """Return unit conversion factor of force constants.""" + _unit = unit.replace("Angstrom", "angstrom") # for backward compatibility interface_default_units = get_default_physical_units(interface_mode) - default_unit = interface_default_units['force_constants_unit'] - factor_to_eVperA2 = {'eV/angstrom^2': 1, - 'eV/angstrom.au': 1 / Bohr, - 'Ry/au^2': Rydberg / Bohr ** 2, - 'mRy/au^2': Rydberg / Bohr ** 2 / 1000, - 'hartree/au^2': Hartree / Bohr ** 2, - 'hartree/angstrom.au': Hartree / Bohr} + default_unit = interface_default_units["force_constants_unit"] + factor_to_eVperA2 = { + "eV/angstrom^2": 1, + "eV/angstrom.au": 1 / Bohr, + "Ry/au^2": Rydberg / Bohr ** 2, + "mRy/au^2": Rydberg / Bohr ** 2 / 1000, + "hartree/au^2": Hartree / Bohr ** 2, + "hartree/angstrom.au": Hartree / Bohr, + } if default_unit not in factor_to_eVperA2: msg = "Force constant conversion for %s unit is not implemented." raise NotImplementedError(msg) @@ -692,7 +752,7 @@ def _read_phonopy_yaml(filename, phonopy_yaml_cls): def _get_cell_filename(filename, phonopy_yaml_cls): cell_filename = None - for fname in ((filename, ) + phonopy_yaml_cls.default_filenames): + for fname in (filename,) + phonopy_yaml_cls.default_filenames: if fname and os.path.isfile(fname): cell_filename = fname break diff --git a/phonopy/interface/castep.py b/phonopy/interface/castep.py index 6973cf45..0a36709a 100644 --- a/phonopy/interface/castep.py +++ b/phonopy/interface/castep.py @@ -1,3 +1,4 @@ +"""CASTEP calculator interface.""" # Copyright (C) 2014 Atsushi Togo # All rights reserved. # @@ -33,30 +34,31 @@ # POSSIBILITY OF SUCH DAMAGE. import sys + import numpy as np -from phonopy.interface.vasp import (get_scaled_positions_lines, check_forces, - get_drift_forces) -from phonopy.units import Bohr -from phonopy.cui.settings import fracval + +from phonopy.interface.vasp import check_forces, get_drift_forces from phonopy.structure.atoms import PhonopyAtoms as Atoms from phonopy.structure.symmetry import Symmetry + # Castep output contains blank lines surrounded by astericks which should be ignored. # This is not implemented in collect_forces() function from file_IO module. # Below is the reimplementation of the collect_forces() function for Castep with # only one new variable skipafterhook. Setting this variable to zero (default value) # is equivalent to original collect_forces() function. def collect_forces_castep(f, num_atom, hook, force_pos, word=None, skipafterhook=0): + """Collect forces from CASTEP output.""" for line in f: if hook in line: break - if (skipafterhook>0): + if skipafterhook > 0: for i in range(skipafterhook): f.readline() forces = [] for line in f: - if line.strip() == '': + if line.strip() == "": continue if word is not None: if word not in line: @@ -77,9 +79,11 @@ def collect_forces_castep(f, num_atom, hook, force_pos, word=None, skipafterhook return forces + def parse_set_of_forces(num_atoms, forces_filenames, verbose=True): - hook = 'Cartesian components (eV/A)' - skipafterhook=3 + """Parse forces from output files.""" + hook = "Cartesian components (eV/A)" + # skipafterhook = 3 is_parsed = True force_sets = [] for i, filename in enumerate(forces_filenames): @@ -87,12 +91,14 @@ def parse_set_of_forces(num_atoms, forces_filenames, verbose=True): sys.stdout.write("%d. " % (i + 1)) f = open(filename) - castep_forces = collect_forces_castep(f, num_atoms, hook, [3, 4, 5], skipafterhook=3) + castep_forces = collect_forces_castep( + f, num_atoms, hook, [3, 4, 5], skipafterhook=3 + ) if check_forces(castep_forces, num_atoms, filename, verbose=verbose): - drift_force = get_drift_forces(castep_forces, - filename=filename, - verbose=verbose) + drift_force = get_drift_forces( + castep_forces, filename=filename, verbose=verbose + ) force_sets.append(np.array(castep_forces) - drift_force) else: is_parsed = False @@ -102,129 +108,160 @@ def parse_set_of_forces(num_atoms, forces_filenames, verbose=True): else: return [] + def read_castep(filename): + """Read crystal structure.""" f_castep = open(filename) castep_in = CastepIn(f_castep.readlines()) f_castep.close() tags = castep_in.get_tags() -# 1st stage is to create Atoms object ignoring Spin polarization. General case. - cell = Atoms(cell=tags['lattice_vectors'], - symbols=tags['atomic_species'], - scaled_positions=tags['coordinates']) -# Analyse spin states and add data to Atoms instance "cell" if ones exist - magmoms = tags['magnetic_moments'] + # 1st stage is to create Atoms object ignoring Spin polarization. General case. + cell = Atoms( + cell=tags["lattice_vectors"], + symbols=tags["atomic_species"], + scaled_positions=tags["coordinates"], + ) + # Analyse spin states and add data to Atoms instance "cell" if ones exist + magmoms = tags["magnetic_moments"] if magmoms is not None: # Print out symmetry information for magnetic cases # Original code from structure/symmetry.py symmetry = Symmetry(cell, symprec=1e-5) - print("CASTEP-interface: Magnetic structure, number of operations without spin: %d" % - len(symmetry.get_symmetry_operations()['rotations'])) - print("CASTEP-interface: Spacegroup without spin: %s" % symmetry.get_international_table()) + print( + "CASTEP-interface: Magnetic structure, " + "number of operations without spin: %d" + % len(symmetry.get_symmetry_operations()["rotations"]) + ) + print( + "CASTEP-interface: Spacegroup without spin: %s" + % symmetry.get_international_table() + ) cell.set_magnetic_moments(magmoms) symmetry = Symmetry(cell, symprec=1e-5) - print("CASTEP-interface: Magnetic structure, number of operations with spin: %d" % - len(symmetry.get_symmetry_operations()['rotations'])) + print( + "CASTEP-interface: Magnetic structure, number of operations with spin: %d" + % len(symmetry.get_symmetry_operations()["rotations"]) + ) print("") return cell + def write_castep(filename, cell): - with open(filename, 'w') as f: + """Write cell to file.""" + with open(filename, "w") as f: f.write(get_castep_structure(cell)) -def write_supercells_with_displacements(supercell, - cells_with_displacements, - ids, - pre_filename="supercell", - width=3): + +def write_supercells_with_displacements( + supercell, cells_with_displacements, ids, pre_filename="supercell", width=3 +): + """Write supercells with displacements to files.""" write_castep("%s.cell" % pre_filename, supercell) for i, cell in zip(ids, cells_with_displacements): filename = "{pre_filename}-{0:0{width}}.cell".format( - i, pre_filename=pre_filename, width=width) + i, pre_filename=pre_filename, width=width + ) write_castep(filename, cell) def get_castep_structure(cell): + """Return CASTEP structure in text.""" lines = "" - lines += '%BLOCK LATTICE_CART\n' + lines += "%BLOCK LATTICE_CART\n" lines += ((" % 20.16f" * 3 + "\n") * 3) % tuple(cell.get_cell().ravel()) - lines += '%ENDBLOCK LATTICE_CART\n\n' - lines += '%BLOCK POSITIONS_FRAC\n' + lines += "%ENDBLOCK LATTICE_CART\n\n" + lines += "%BLOCK POSITIONS_FRAC\n" magmoms = cell.get_magnetic_moments() for i in range(len(cell.get_chemical_symbols())): - atpos="".join("% 12.10f " % ap for ap in cell.get_scaled_positions()[i]) -# Spin polarized case + atpos = "".join("% 12.10f " % ap for ap in cell.get_scaled_positions()[i]) + # Spin polarized case if (magmoms is not None) and (magmoms[i] != 0.0): - lines += "".join("%2s %s spin=% 5.2f\n" % (cell.get_chemical_symbols()[i], atpos, magmoms[i])) -# No spin ordering + lines += "".join( + "%2s %s spin=% 5.2f\n" + % (cell.get_chemical_symbols()[i], atpos, magmoms[i]) + ) + # No spin ordering else: lines += "".join("%2s %s\n" % (cell.get_chemical_symbols()[i], atpos)) - lines += '%ENDBLOCK POSITIONS_FRAC\n\n' + lines += "%ENDBLOCK POSITIONS_FRAC\n\n" return lines + class CastepIn: + """Class to create CASTEP input file.""" + def __init__(self, lines): - self._tags = {'lattice_vectors': None, - 'atomic_species': None, - 'coordinates': None, - 'magnetic_moments': None} + """Init method.""" + self._tags = { + "lattice_vectors": None, + "atomic_species": None, + "coordinates": None, + "magnetic_moments": None, + } self._values = None self._collect(lines) def get_tags(self): + """Return tags.""" return self._tags def _collect(self, lines): magmoms = [] - numspins = 0 - units = 1.0 # Angstrom units + # numspins = 0 + units = 1.0 # Angstrom units lattvecs = [] aspecies = [] coords = [] - isSpinPol=0 -# Read cell parameters + isSpinPol = 0 + # Read cell parameters for line in lines: - if ('%BLOCK LATTICE_CART' in line.upper()): - indx=lines.index(line) - for i in range(indx+1,len(lines)): - if ('ENDBLOCK' in lines[i].upper()): + if "%BLOCK LATTICE_CART" in line.upper(): + indx = lines.index(line) + for i in range(indx + 1, len(lines)): + if "ENDBLOCK" in lines[i].upper(): break - if ('BOHR' in lines[i].upper()): - # The lattice vector units is Bohr. Convertion needed. - units=0.529177211 - elif (len(lines[i].split())>=3): - lattvecs.append([(float(lines[i].split()[j])*units) for j in range(3)]) + if "BOHR" in lines[i].upper(): + # The lattice vector units is Bohr. Convertion needed. + units = 0.529177211 + elif len(lines[i].split()) >= 3: + lattvecs.append( + [(float(lines[i].split()[j]) * units) for j in range(3)] + ) -# Read atomic positions + # Read atomic positions for line in lines: - if ('%BLOCK POSITIONS_FRAC' in line.upper()): - indx=lines.index(line) - for i in range(indx+1,len(lines)): - if ('ENDBLOCK' in lines[i].upper()): + if "%BLOCK POSITIONS_FRAC" in line.upper(): + indx = lines.index(line) + for i in range(indx + 1, len(lines)): + if "ENDBLOCK" in lines[i].upper(): break - if (len(lines[i].split())>=3): + if len(lines[i].split()) >= 3: aspecies.append(lines[i].split()[0]) - coords.append([float(lines[i].split()[j]) for j in (1,2,3)]) + coords.append([float(lines[i].split()[j]) for j in (1, 2, 3)]) # If there is magmetic spin - if (len(lines[i].split())>4) and ('SPIN' in lines[i].upper()): - magmoms.append(float(lines[i].upper().split('SPIN')[1].split('=')[1])) - isSpinPol=1 + if (len(lines[i].split()) > 4) and ("SPIN" in lines[i].upper()): + magmoms.append( + float(lines[i].upper().split("SPIN")[1].split("=")[1]) + ) + isSpinPol = 1 else: magmoms.append(0.0) -# Set magnetic tags if the structure with magnetic order - if (isSpinPol>0): - self._tags['magnetic_moments'] = magmoms + # Set magnetic tags if the structure with magnetic order + if isSpinPol > 0: + self._tags["magnetic_moments"] = magmoms if len(lattvecs) == 3 and len(aspecies) > 0 and len(aspecies) == len(coords): - self._tags['lattice_vectors'] = lattvecs - self._tags['atomic_species'] = aspecies - self._tags['coordinates'] = coords + self._tags["lattice_vectors"] = lattvecs + self._tags["atomic_species"] = aspecies + self._tags["coordinates"] = coords else: print("CASTEP-interface: Error parsing CASTEP .cell file") + # ---------------------------------------------------------------------- diff --git a/phonopy/interface/cif.py b/phonopy/interface/cif.py index 4de01d00..04a2811a 100644 --- a/phonopy/interface/cif.py +++ b/phonopy/interface/cif.py @@ -1,3 +1,4 @@ +"""Tests for CIF tools.""" # Copyright (C) 2016 Atsushi Togo # All rights reserved. # @@ -34,14 +35,18 @@ from phonopy.structure.cells import get_angles, get_cell_parameters + def write_cif_P1(cell, U_cif=None, filename=None): + """Write P1 symmetry CIF file.""" if filename: - with open(filename, 'w') as w: + with open(filename, "w") as w: w.write(get_cif_P1(cell, U_cif=U_cif)) + def get_cif_P1(cell, U_cif=None): - a, b, c = get_cell_parameters(cell.get_cell()) - alpha, beta, gamma = get_angles(cell.get_cell()) + """Return P1 symmetry CIF text.""" + a, b, c = get_cell_parameters(cell.cell) + alpha, beta, gamma = get_angles(cell.cell) cif = """data_crystal_structure_P1 @@ -67,13 +72,26 @@ _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z -_atom_site_occupancy\n""" % (a, b, c, alpha, beta, gamma, cell.get_volume()) +_atom_site_occupancy\n""" % ( + a, + b, + c, + alpha, + beta, + gamma, + cell.get_volume(), + ) symbols = [] for s, p in zip(cell.get_chemical_symbols(), cell.get_scaled_positions()): symbols.append(s) - cif += ("%-7s%2s %10.5f%10.5f%10.5f 1.00000\n" % - (s + "%d" % symbols.count(s), s, p[0], p[1], p[2])) + cif += "%-7s%2s %10.5f%10.5f%10.5f 1.00000\n" % ( + s + "%d" % symbols.count(s), + s, + p[0], + p[1], + p[2], + ) if U_cif is not None: @@ -87,13 +105,14 @@ _atom_site_aniso_U_13 _atom_site_aniso_U_12\n""" cif += aniso_U - + symbols = [] for i, s in enumerate(cell.get_chemical_symbols()): symbols.append(s) m = U_cif[i] vals = (m[0, 0], m[1, 1], m[2, 2], m[1, 2], m[0, 2], m[0, 1]) - cif += ("%6s %10.5f %10.5f %10.5f %10.5f %10.5f %10.5f\n" % - ((s + "%d" % symbols.count(s),) + vals)) + cif += "%6s %10.5f %10.5f %10.5f %10.5f %10.5f %10.5f\n" % ( + (s + "%d" % symbols.count(s),) + vals + ) return cif diff --git a/phonopy/interface/cp2k.py b/phonopy/interface/cp2k.py index df95e5a6..ae4f1c3b 100644 --- a/phonopy/interface/cp2k.py +++ b/phonopy/interface/cp2k.py @@ -1,3 +1,4 @@ +"""CP2K calculator interface.""" # vim: set fileencoding=utf-8 : # Copyright (C) 2017-2019 Tiziano Müller # All rights reserved. @@ -38,21 +39,25 @@ from __future__ import print_function import sys from fractions import Fraction from os import path + import numpy as np from phonopy.file_IO import iter_collect_forces -from phonopy.interface.vasp import (check_forces, get_drift_forces) -from phonopy.structure.atoms import (PhonopyAtoms, symbol_map) +from phonopy.interface.vasp import check_forces, get_drift_forces +from phonopy.structure.atoms import PhonopyAtoms, symbol_map def parse_set_of_forces(num_atoms, forces_filenames, verbose=True): + """Parse forces from output files.""" force_sets = [] for i, filename in enumerate(forces_filenames): if verbose: sys.stdout.write("%d. " % (i + 1)) - forces = iter_collect_forces(filename, num_atoms, '# Atom Kind Element', [3, 4, 5]) + forces = iter_collect_forces( + filename, num_atoms, "# Atom Kind Element", [3, 4, 5] + ) if not check_forces(forces, num_atoms, filename, verbose=verbose): return [] # if one file is invalid, the whole thing is broken @@ -64,6 +69,7 @@ def parse_set_of_forces(num_atoms, forces_filenames, verbose=True): def read_cp2k(filename): + """Read crystal structure.""" from cp2k_input_tools.parser import CP2KInputParser with open(filename) as fhandle: @@ -71,112 +77,143 @@ def read_cp2k(filename): tree = parser.parse(fhandle) try: - subsys = tree['+force_eval'][0]['+subsys'] - cp2k_cell = subsys['+cell'] + subsys = tree["+force_eval"][0]["+subsys"] + cp2k_cell = subsys["+cell"] except IndexError: - raise RuntimeError("could not find a FORCE_EVAL/SUBSYS/CELL section in the given CP2K input file") + raise RuntimeError( + "could not find a FORCE_EVAL/SUBSYS/CELL section in the given " + "CP2K input file" + ) - if len(tree['+force_eval']) > 1: - raise NotImplementedError("the given CP2K input file contains multiple FORCE_EVAL sections, which is not (yet) supported") + if len(tree["+force_eval"]) > 1: + raise NotImplementedError( + "the given CP2K input file contains multiple FORCE_EVAL sections, " + "which is not (yet) supported" + ) # CP2K can get its cell information in two ways: # - A, B, C: cell vectors # - ABC: scaling of cell vectors, ALPHA_BETA_GAMMA: angles between the cell vectors # We'll parse either of them, but only write A, B, C - if 'a' in cp2k_cell: + if "a" in cp2k_cell: # unit vectors given - unit_cell = np.array([ - cp2k_cell['a'], - cp2k_cell['b'], - cp2k_cell['c'], - ]) - elif 'abc' in cp2k_cell: + unit_cell = np.array( + [ + cp2k_cell["a"], + cp2k_cell["b"], + cp2k_cell["c"], + ] + ) + elif "abc" in cp2k_cell: # length of unit vectors given - if 'alpha_beta_gamma' in cp2k_cell: + if "alpha_beta_gamma" in cp2k_cell: # if we also have the angles, construct the cell - alpha, beta, gamma = cp2k_cell.pop('alpha_beta_gamma') + alpha, beta, gamma = cp2k_cell.pop("alpha_beta_gamma") cos_alpha = np.cos(alpha) cos_beta = np.cos(beta) cos_gamma = np.cos(gamma) sin_gamma = np.sin(gamma) - unit_cell = np.array([ - [1., 0., 0.], - [cos_gamma, sin_gamma, 0.], + unit_cell = np.array( [ - cos_beta, - (cos_alpha-cos_gamma*cos_beta)/sin_gamma, - np.sqrt(1.-cos_beta**2-((cos_alpha-cos_gamma*cos_beta)/sin_gamma)**2), - ], - ]) + [1.0, 0.0, 0.0], + [cos_gamma, sin_gamma, 0.0], + [ + cos_beta, + (cos_alpha - cos_gamma * cos_beta) / sin_gamma, + np.sqrt( + 1.0 + - cos_beta ** 2 + - ((cos_alpha - cos_gamma * cos_beta) / sin_gamma) ** 2 + ), + ], + ] + ) else: unit_cell = np.eye(3) - a, b, c = cp2k_cell.pop('abc') # remove them from the tree since we pass it along + a, b, c = cp2k_cell.pop( + "abc" + ) # remove them from the tree since we pass it along - unit_cell[0,:] *= a - unit_cell[1,:] *= b - unit_cell[2,:] *= c + unit_cell[0, :] *= a + unit_cell[1, :] *= b + unit_cell[2, :] *= c - if '+cell_ref' in cp2k_cell: + if "+cell_ref" in cp2k_cell: print("WARNING: the &CELL_REF section must be manually adjusted") - cp2k_coord = subsys['+coord'] + cp2k_coord = subsys["+coord"] numbers = [] positions = [] - for coordline in cp2k_coord['*']: + for coordline in cp2k_coord["*"]: # coordinates are a series of strings according to the CP2K schema fields = coordline.split() numbers += [symbol_map[fields[0]]] # positions can also be fractions positions += [[float(Fraction(f)) for f in fields[1:4]]] - if cp2k_coord.get('scaled', False): # the keyword can be unavailable, true or false - return (PhonopyAtoms(numbers=numbers, cell=unit_cell, scaled_positions=positions), tree) + if cp2k_coord.get("scaled", False): # the keyword can be unavailable, true or false + return ( + PhonopyAtoms(numbers=numbers, cell=unit_cell, scaled_positions=positions), + tree, + ) else: - return (PhonopyAtoms(numbers=numbers, cell=unit_cell, positions=positions), tree) + return ( + PhonopyAtoms(numbers=numbers, cell=unit_cell, positions=positions), + tree, + ) -def write_supercells_with_displacements(supercell, - cells_with_displacements, - ids, - optional_structure_info, - pre_filename="supercell", - width=3): - +def write_supercells_with_displacements( + supercell, + cells_with_displacements, + ids, + optional_structure_info, + pre_filename="supercell", + width=3, +): + """Write supercells with displacements to files.""" orig_fname, tree = optional_structure_info fbase, fext = path.splitext(orig_fname) pbase = tree["+global"]["project_name"] supercell_ref_name = "{}-supercell{}".format(fbase, fext) - with open(supercell_ref_name, 'w') as fhandle: - fhandle.write("""\ + with open(supercell_ref_name, "w") as fhandle: + fhandle.write( + """\ # Generated by Phonopy, based on {fname} # Original configuration with the generated supercell for comparison -""".format(fname=orig_fname)) +""".format( + fname=orig_fname + ) + ) write_cp2k(fhandle, "{}-{}".format(pbase, pre_filename), supercell, tree) for i, cell in zip(ids, cells_with_displacements): suffix = "{pre_filename}-{0:0{width}}".format( - i, - pre_filename=pre_filename, - width=width) + i, pre_filename=pre_filename, width=width + ) - with open("{}-{}{}".format(fbase, suffix, fext), 'w') as fhandle: - fhandle.write("""\ + with open("{}-{}{}".format(fbase, suffix, fext), "w") as fhandle: + fhandle.write( + """\ # Generated by Phonopy, based on {fname} # Merged configuration with displacements -""".format(fname=orig_fname)) +""".format( + fname=orig_fname + ) + ) write_cp2k(fhandle, "{}-{}".format(pbase, suffix), cell, tree) def write_cp2k_by_filename(filename, cell, tree, header=None): - """Simple wrapper of write_cp2k to write an arbitrary unit cell + """Wrap write_cp2k to write an arbitrary unit cell. Note ---- @@ -186,7 +223,6 @@ def write_cp2k_by_filename(filename, cell, tree, header=None): Please rewrite if somebody who knows well about cp2k input. """ - fbase, fext = path.splitext(filename) pbase = tree["+global"]["project_name"] project_name = "{}-{}".format(pbase, fbase) @@ -196,55 +232,65 @@ def write_cp2k_by_filename(filename, cell, tree, header=None): else: _header = header - with open(filename, 'w') as w: + with open(filename, "w") as w: w.write(_header) write_cp2k(w, project_name, cell, tree) def write_cp2k(fhandle, project_name, atoms, tree): - """Merge the new the atoms structure with the configuration tree to a new CP2K input file + """Merge the new the atoms structure with the configuration tree to a new CP2K input file. :param fhandle: open file handle to which the routine will write to :param project_name: the project name to use (CP2K uses that as prefix for generated files)i :param atoms: the Atoms objects to use :param tree: the configuration tree as returned from CP2KInputParser """ - from cp2k_input_tools.generator import CP2KInputGenerator + generator = CP2KInputGenerator() - tree['+global']['run_type'] = 'ENERGY_FORCE' - tree['+global']['project_name'] = project_name + tree["+global"]["run_type"] = "ENERGY_FORCE" + tree["+global"]["project_name"] = project_name - force_eval = tree['+force_eval'][0] - subsys = force_eval['+subsys'] + force_eval = tree["+force_eval"][0] + subsys = force_eval["+subsys"] # if the original input contained scaled positions, continue with scaled positions - if subsys['+coord'].get('scaled', False): + if subsys["+coord"].get("scaled", False): cp2k_coord = { - 'scaled': True, - '*': ["{sym} {x} {y} {z}".format(sym=sym, x=coord[0], y=coord[1], z=coord[2]) - for sym, coord in zip(atoms.get_chemical_symbols(), atoms.get_scaled_positions())], - } + "scaled": True, + "*": [ + "{sym} {x} {y} {z}".format(sym=sym, x=coord[0], y=coord[1], z=coord[2]) + for sym, coord in zip( + atoms.get_chemical_symbols(), atoms.get_scaled_positions() + ) + ], + } # ... otherwise use absolute positions else: cp2k_coord = { - '*': ["{sym} {x} {y} {z}".format(sym=sym, x=coord[0], y=coord[1], z=coord[2]) - for sym, coord in zip(atoms.get_chemical_symbols(), atoms.get_positions())], - } + "*": [ + "{sym} {x} {y} {z}".format(sym=sym, x=coord[0], y=coord[1], z=coord[2]) + for sym, coord in zip( + atoms.get_chemical_symbols(), atoms.get_positions() + ) + ], + } - subsys['+cell']['a'] = list(atoms.get_cell()[0]) - subsys['+cell']['b'] = list(atoms.get_cell()[1]) - subsys['+cell']['c'] = list(atoms.get_cell()[2]) - subsys['+cell']['periodic'] = 'XYZ' # anything else does not make much sense + subsys["+cell"]["a"] = list(atoms.get_cell()[0]) + subsys["+cell"]["b"] = list(atoms.get_cell()[1]) + subsys["+cell"]["c"] = list(atoms.get_cell()[2]) + subsys["+cell"]["periodic"] = "XYZ" # anything else does not make much sense - subsys['+coord'] = cp2k_coord # overwriting the coordinates + subsys["+coord"] = cp2k_coord # overwriting the coordinates - if not '+print' in force_eval: - force_eval['+print'] = {} - if not '+forces' in force_eval['+print']: - force_eval['+print']['+forces'] = {} - force_eval['+print']['+forces']['filename'] = "forces" # uses the project name as base with 'forces' as suffix + if "+print" not in force_eval: + force_eval["+print"] = {} + if "+forces" not in force_eval["+print"]: + force_eval["+print"]["+forces"] = {} + force_eval["+print"]["+forces"][ + "filename" + ] = "forces" # uses the project name as base with 'forces' as suffix for line in generator.line_iter(tree): fhandle.write("{line}\n".format(line=line)) diff --git a/phonopy/interface/crystal.py b/phonopy/interface/crystal.py index bacdd2dd..437a2bda 100644 --- a/phonopy/interface/crystal.py +++ b/phonopy/interface/crystal.py @@ -1,3 +1,4 @@ +"""CRYSTAL calculator interface.""" # Copyright (C) 2016 Antti J. Karttunen (antti.j.karttunen@iki.fi) # All rights reserved. # @@ -33,39 +34,37 @@ # POSSIBILITY OF SUCH DAMAGE. import sys + import numpy as np from phonopy.file_IO import iter_collect_forces from phonopy.interface.vasp import check_forces, get_drift_forces from phonopy.structure.atoms import PhonopyAtoms as Atoms -from phonopy.structure.atoms import symbol_map -from phonopy.structure.cells import get_cell_parameters, get_angles -from phonopy.units import Hartree, Bohr from phonopy.structure.symmetry import Symmetry +from phonopy.units import Bohr, Hartree -def parse_set_of_forces(num_atoms, - forces_filenames, - verbose=True): - hook = 'ATOM X Y Z' + +def parse_set_of_forces(num_atoms, forces_filenames, verbose=True): + """Parse forces from output files.""" + hook = "ATOM X Y Z" force_sets = [] for i, filename in enumerate(forces_filenames): if verbose: sys.stdout.write("%d. " % (i + 1)) - crystal_forces = iter_collect_forces(filename, - num_atoms, - hook, - [2, 3, 4]) + crystal_forces = iter_collect_forces(filename, num_atoms, hook, [2, 3, 4]) if check_forces(crystal_forces, num_atoms, filename, verbose=verbose): is_parsed = True - drift_force = get_drift_forces(crystal_forces, - filename=filename, - verbose=verbose) + drift_force = get_drift_forces( + crystal_forces, filename=filename, verbose=verbose + ) # Convert forces Hartree / Bohr -> eV / Angstrom # This avoids confusion with the units. CRYSTAL uses Angstroms for # coordinates, but Hartree / Bohr for forces. This would lead in mixed # units hartree / (Angstrom * Bohr) for force constants, requiring # additional tweaks for unit conversions in other parts of the code - force_sets.append(np.multiply(np.array(crystal_forces) - drift_force, Hartree / Bohr)) + force_sets.append( + np.multiply(np.array(crystal_forces) - drift_force, Hartree / Bohr) + ) else: is_parsed = False @@ -74,37 +73,52 @@ def parse_set_of_forces(num_atoms, else: return [] + def read_crystal(filename): + """Read crystal structure.""" f_crystal = open(filename) crystal_in = CrystalIn(f_crystal.readlines()) f_crystal.close() tags = crystal_in.get_tags() + cell = Atoms( + cell=tags["lattice_vectors"], + symbols=tags["atomic_species"], + scaled_positions=tags["coordinates"], + ) - cell = Atoms(cell=tags['lattice_vectors'], - symbols=tags['atomic_species'], - scaled_positions=tags['coordinates']) - - magmoms = tags['magnetic_moments'] + magmoms = tags["magnetic_moments"] if magmoms is not None: # Print out symmetry information for magnetic cases # Original code from structure/symmetry.py symmetry = Symmetry(cell, symprec=1e-5) - print("CRYSTAL-interface: Magnetic structure, number of operations without spin: %d" % - len(symmetry.get_symmetry_operations()['rotations'])) - print("CRYSTAL-interface: Spacegroup without spin: %s" % symmetry.get_international_table()) + print( + "CRYSTAL-interface: Magnetic structure, " + "number of operations without spin: %d" + % len(symmetry.get_symmetry_operations()["rotations"]) + ) + print( + "CRYSTAL-interface: Spacegroup without spin: %s" + % symmetry.get_international_table() + ) cell.set_magnetic_moments(magmoms) symmetry = Symmetry(cell, symprec=1e-5) - print("CRYSTAL-interface: Magnetic structure, number of operations with spin: %d" % - len(symmetry.get_symmetry_operations()['rotations'])) + print( + "CRYSTAL-interface: Magnetic structure, number of operations with spin: %d" + % len(symmetry.get_symmetry_operations()["rotations"]) + ) print("") - return cell, tags['conv_numbers'] + return cell, tags["conv_numbers"] -def write_crystal(filename, cell, conv_numbers, template_file="TEMPLATE", write_symmetry=False): + +def write_crystal( + filename, cell, conv_numbers, template_file="TEMPLATE", write_symmetry=False +): + """Write cell to file.""" # Write geometry in EXTERNAL file (fort.34) - f_ext = open(filename + '.ext', 'w') + f_ext = open(filename + ".ext", "w") f_ext.write(get_crystal_structure(cell, conv_numbers, write_symmetry)) f_ext.close() @@ -130,26 +144,30 @@ def write_crystal(filename, cell, conv_numbers, template_file="TEMPLATE", write_ for i in range(0, len(magmoms)): if magmoms[i] != 0: N_spins += 1 - atomspins += ("%d %d " % (i + 1, magmoms[i])) + atomspins += "%d %d " % (i + 1, magmoms[i]) lines += "ATOMSPIN\n" - lines += ("%d\n" % N_spins) + lines += "%d\n" % N_spins lines += atomspins + "\n" lines += "GRADCAL\n" lines += "END\n" # Write the input file - f_inputfile = open(filename + '.d12', 'w') + f_inputfile = open(filename + ".d12", "w") f_inputfile.writelines(lines) f_inputfile.close() -def write_supercells_with_displacements(supercell, - cells_with_displacements, - ids, - conv_numbers, - num_unitcells_in_supercell, - pre_filename="supercell", - width=3, - template_file="TEMPLATE"): + +def write_supercells_with_displacements( + supercell, + cells_with_displacements, + ids, + conv_numbers, + num_unitcells_in_supercell, + pre_filename="supercell", + width=3, + template_file="TEMPLATE", +): + """Write supercells with displacements to files.""" convnum_super = [] for i in conv_numbers: for j in range(num_unitcells_in_supercell): @@ -158,40 +176,49 @@ def write_supercells_with_displacements(supercell, # Currently, symmetry is not used by default # It can be turned on by creating a file called CRY_SYM try: - f = open('CRY_SYM') + f = open("CRY_SYM") use_symmetry = True f.close() except IOError: use_symmetry = False if use_symmetry: - print("CRYSTAL-interface: WARNING: Symmetry enabled in EXTERNAL files.\n" + - " Check the supercells very carefully, some spacegroups do not work (e.g. R-3m)\n" + - " Non-displaced supercell is always written without symmetry") + print( + "CRYSTAL-interface: WARNING: Symmetry enabled in EXTERNAL files.\n" + " Check the supercells very carefully, some spacegroups do not work " + "(e.g. R-3m)\n" + " Non-displaced supercell is always written without symmetry" + ) - write_crystal(pre_filename, supercell, convnum_super, template_file, write_symmetry=False) + write_crystal( + pre_filename, supercell, convnum_super, template_file, write_symmetry=False + ) for i, cell in zip(ids, cells_with_displacements): filename = "{pre_filename}-{0:0{width}}".format( - i, pre_filename=pre_filename, width=width) - write_crystal(filename, cell, convnum_super, template_file, write_symmetry=use_symmetry) + i, pre_filename=pre_filename, width=width + ) + write_crystal( + filename, cell, convnum_super, template_file, write_symmetry=use_symmetry + ) + def get_crystal_structure(cell, conv_numbers, write_symmetry=False): + """Return CRYSTAL structure in text.""" lattice = cell.get_cell() positions = cell.get_positions() - numbers = cell.get_atomic_numbers() # Create and EXTERNAL file (fort.34) # Dimensionality, centring, crystal type lines = "3 1 1\n" # Cartesian components of the lattice vectors for lattvec in lattice: - lines += ("%12.8f" * 3 + "\n") % tuple(lattvec) + lines += ("%12.8f" * 3 + "\n") % tuple(lattvec) # Symmetry operators if write_symmetry: symmetry = Symmetry(cell, symprec=1e-5) - rotations = symmetry.get_symmetry_operations()['rotations'] - translations = symmetry.get_symmetry_operations()['translations'] + rotations = symmetry.get_symmetry_operations()["rotations"] + translations = symmetry.get_symmetry_operations()["translations"] N_symmops = 0 symmlines = "" for i in range(0, len(rotations)): @@ -200,7 +227,7 @@ def get_crystal_structure(cell, conv_numbers, write_symmetry=False): symmlines += (" %5.2f" * 3 + "\n") % tuple(rotations[i][j]) symmlines += (" %5.2f" * 3 + "\n") % tuple(translations[i]) - lines += ("%d\n" % N_symmops) + lines += "%d\n" % N_symmops lines += symmlines else: @@ -214,80 +241,93 @@ def get_crystal_structure(cell, conv_numbers, write_symmetry=False): lines += ("%d\n") % len(positions) # Conventional atomic number and cartesian coordinates of the atoms for i, pos in zip(conv_numbers, positions): - lines += (" %d " + "%16.12f"*3 + "\n") % (i, pos[0], pos[1], pos[2]) + lines += (" %d " + "%16.12f" * 3 + "\n") % (i, pos[0], pos[1], pos[2]) return lines + class CrystalIn: + """Class to create CRYSTAL input file.""" + def __init__(self, lines): - # conv_numbers = CRYSTAL conventional atomic number mapping: 'Ge' -> 32 or 'Ge' -> 232 - self._tags = {'lattice_vectors': None, - 'atomic_species': None, - 'coordinates': None, - 'magnetic_moments': None, - 'conv_numbers': None} + """Init method.""" + # conv_numbers = CRYSTAL conventional atomic number mapping: + # 'Ge' -> 32 or 'Ge' -> 232 + self._tags = { + "lattice_vectors": None, + "atomic_species": None, + "coordinates": None, + "magnetic_moments": None, + "conv_numbers": None, + } self._values = None self._collect(lines) def get_tags(self): + """Return tags.""" return self._tags def _collect(self, lines): # Reads a CRYSTAL output file (lattice vectors, conventional atomic numbers, # fractional atomic positions). # - For optimization outputs, the final geometry in the file is read. - # - Dielectric tensor and effective Born charges can be read with script phonopy-crystal-born + # - Dielectric tensor and effective Born charges can be read with script + # phonopy-crystal-born # - If ATOMSPIN keyword is present, magnetic moments are read from it magmoms = [] atomspins = [] numspins = 0 - l = 0 - while l < len(lines): - line = lines[l] - if 'PRIMITIVE CELL - CENTRING CODE' in line: + ll = 0 + while ll < len(lines): + line = lines[ll] + if "PRIMITIVE CELL - CENTRING CODE" in line: aspecies = [] coords = [] convnum = [] - l += 4 + ll += 4 # ATOMS IN THE ASYMMETRIC UNIT 2 - ATOMS IN THE UNIT CELL: 6 - N_asym_atoms = int(lines[l].split()[5]) - N_atoms = int(lines[l].split()[12]) - l += 3 - # 1 T 22 TI 4.721218104494E-21 3.307446203077E-21 1.413771901417E-21 + N_atoms = int(lines[ll].split()[12]) + ll += 3 + # 1 T 22 TI 4.721218104494E-21 3.307446203077E-21 1.413771901417E-21 # noqa E501 for atom in range(0, N_atoms): - atomdata = lines[l].split() + atomdata = lines[ll].split() aspecies.append(atomdata[3].capitalize()) coords.append([float(x) for x in atomdata[4:7]]) convnum.append(int(atomdata[2])) - l += 1 - elif 'DIRECT LATTICE VECTORS CARTESIAN COMPONENTS' in line: + ll += 1 + elif "DIRECT LATTICE VECTORS CARTESIAN COMPONENTS" in line: lattvecs = [] - l += 2 + ll += 2 # X Y Z for lattvec in range(1, 4): - lattvecs.append([float(x) for x in lines[l].split()]) - l += 1 - elif 'ATOMSPIN' in line: + lattvecs.append([float(x) for x in lines[ll].split()]) + ll += 1 + elif "ATOMSPIN" in line: # Read ATOMSPIN, and save the magnetic moments for later parsing # (not all necessary information is available at this point) # All spins must be entered on one line! # ATOMSPIN # 8 # 1 1 2 1 3 -1 4 -1 5 1 6 1 7 -1 8 -1 - l += 1 - numspins = int(lines[l]) - l += 1 - atomspins = [int(x) for x in lines[l].split()] - l += 1 + ll += 1 + numspins = int(lines[ll]) + ll += 1 + atomspins = [int(x) for x in lines[ll].split()] + ll += 1 - l += 1 # while l < len(lines) + ll += 1 # while l < len(lines) - if len(lattvecs) == 3 and len(aspecies) > 0 and len(aspecies) == len(coords) and len(aspecies) == len(convnum): - self._tags['lattice_vectors'] = lattvecs - self._tags['atomic_species'] = aspecies - self._tags['coordinates'] = coords - self._tags['conv_numbers'] = convnum + if ( + len(lattvecs) == 3 + and len(aspecies) > 0 + and len(aspecies) == len(coords) + and len(aspecies) == len(convnum) + ): + self._tags["lattice_vectors"] = lattvecs + self._tags["atomic_species"] = aspecies + self._tags["coordinates"] = coords + self._tags["conv_numbers"] = convnum else: print("CRYSTAL-interface: Error parsing CRYSTAL output file") @@ -297,22 +337,26 @@ class CrystalIn: magmoms = [0] * N_atoms if numspins * 2 == len(atomspins): for i in range(0, numspins): - atomnum = atomspins[i*2] - 1 - magmom = atomspins[i*2 + 1] + atomnum = atomspins[i * 2] - 1 + magmom = atomspins[i * 2 + 1] magmoms[atomnum] = magmom - self._tags['magnetic_moments'] = magmoms - print("CRYSTAL-interface: Following magnetic moments have been read from ATOMSPIN entry:") + self._tags["magnetic_moments"] = magmoms + print( + "CRYSTAL-interface: Following magnetic moments " + "have been read from ATOMSPIN entry:" + ) print(magmoms) else: - print("CRYSTAL-interface: Invalid ATOMSPIN entry, magnetic moments have not been set") + print( + "CRYSTAL-interface: Invalid ATOMSPIN entry, " + "magnetic moments have not been set" + ) else: print("") -if __name__ == '__main__': - import sys - from phonopy.structure.symmetry import Symmetry +if __name__ == "__main__": cell, conv_numbers = read_crystal(sys.argv[1]) symmetry = Symmetry(cell) print("# %s" % symmetry.get_international_table()) diff --git a/phonopy/interface/dftbp.py b/phonopy/interface/dftbp.py index 6acc5663..49e67dda 100644 --- a/phonopy/interface/dftbp.py +++ b/phonopy/interface/dftbp.py @@ -1,3 +1,4 @@ +"""DFTB+ calculator interface.""" # Copyright (C) 2015 Atsushi Togo # All rights reserved. # @@ -33,16 +34,18 @@ # POSSIBILITY OF SUCH DAMAGE. import sys + import numpy as np +from phonopy.file_IO import collect_forces +from phonopy.interface.vasp import check_forces, get_drift_forces from phonopy.structure.atoms import Atoms from phonopy.units import dftbpToBohr -from phonopy.file_IO import collect_forces -from phonopy.interface.vasp import (get_scaled_positions_lines, check_forces, - get_drift_forces) + def parse_set_of_forces(num_atoms, forces_filenames, verbose=True): - hook = 'forces :real:2:' + """Parse forces from output files.""" + hook = "forces :real:2:" is_parsed = True force_sets = [] for i, filename in enumerate(forces_filenames): @@ -52,9 +55,9 @@ def parse_set_of_forces(num_atoms, forces_filenames, verbose=True): f = open(filename) dftbp_forces = collect_forces(f, num_atoms, hook, [0, 1, 2]) if check_forces(dftbp_forces, num_atoms, filename, verbose=verbose): - drift_force = get_drift_forces(dftbp_forces, - filename=filename, - verbose=verbose) + drift_force = get_drift_forces( + dftbp_forces, filename=filename, verbose=verbose + ) force_sets.append(np.array(dftbp_forces) - drift_force) else: is_parsed = False @@ -69,30 +72,33 @@ def parse_set_of_forces(num_atoms, forces_filenames, verbose=True): # read dftbp-files # + def read_dftbp(filename): - """ Reads DFTB+ structure files in gen format. + """Read DFTB+ structure files in gen format. - Args: - filename: name of the gen-file to be read + Parameters + ---------- + filename: name of the gen-file to be read + + Returns + ------- + atoms: an object of the phonopy.Atoms class, representing the structure + found in filename - Returns: - atoms: an object of the phonopy.Atoms class, representing the structure - found in filename """ - - infile = open(filename, 'r') + infile = open(filename, "r") lines = infile.readlines() # remove any comments for ss in lines: - if ss.strip().startswith('#'): + if ss.strip().startswith("#"): lines.remove(ss) natoms = int(lines[0].split()[0]) symbols = lines[1].split() - if (lines[0].split()[1].lower() == 'f'): + if lines[0].split()[1].lower() == "f": is_scaled = True scale_pos = 1 scale_latvecs = dftbpToBohr @@ -105,49 +111,49 @@ def read_dftbp(filename): positions = [] expaned_symbols = [] - for ii in range(2, natoms+2): + for ii in range(2, natoms + 2): lsplit = lines[ii].split() expaned_symbols.append(symbols[int(lsplit[1]) - 1]) - positions.append([float(ss)*scale_pos for ss in lsplit[2:5]]) + positions.append([float(ss) * scale_pos for ss in lsplit[2:5]]) # origin is ignored, may be used in future - origin = [float(ss) for ss in lines[natoms+2].split()] + # origin = [float(ss) for ss in lines[natoms + 2].split()] # assign coords of unitcell cell = [] - for ii in range(natoms+3, natoms+6): + for ii in range(natoms + 3, natoms + 6): lsplit = lines[ii].split() - cell.append([float(ss)*scale_latvecs for ss in lsplit[:3]]) + cell.append([float(ss) * scale_latvecs for ss in lsplit[:3]]) cell = np.array(cell) if is_scaled: - atoms = Atoms(symbols=expaned_symbols, - cell=cell, - scaled_positions=positions) + atoms = Atoms(symbols=expaned_symbols, cell=cell, scaled_positions=positions) else: - atoms = Atoms(symbols=expaned_symbols, - cell=cell, - positions=positions) + atoms = Atoms(symbols=expaned_symbols, cell=cell, positions=positions) return atoms + # # write dftb+ .gen-file # def get_reduced_symbols(symbols): - """Reduces expanded list of symbols. + """Reduce expanded list of symbols. - Args: - symbols: list containing any chemical symbols as often as - the atom appears in the structure + Parameters + ---------- + symbols: + list containing any chemical symbols as often as + the atom appears in the structure. + + Returns + ------- + reduced_symbols: any symbols appears only once. - Returns: - reduced_symbols: any symbols appears only once """ - reduced_symbols = [] for ss in symbols: @@ -156,12 +162,15 @@ def get_reduced_symbols(symbols): return reduced_symbols -def write_dftbp(filename, atoms): - """Writes DFTB+ readable, gen-formatted structure files - Args: - filename: name of the gen-file to be written - atoms: object containing information about structure +def write_dftbp(filename, atoms): + """Write DFTB+ readable, gen-formatted structure files. + + Parameters + ---------- + filename: name of the gen-file to be written + atoms: object containing information about structure + """ scale_pos = dftbpToBohr @@ -170,56 +179,59 @@ def write_dftbp(filename, atoms): # 1. line, use absolute positions natoms = atoms.get_number_of_atoms() lines += str(natoms) - lines += ' S \n' + lines += " S \n" # 2. line expaned_symbols = atoms.get_chemical_symbols() symbols = get_reduced_symbols(expaned_symbols) - lines += ' '.join(symbols) + '\n' + lines += " ".join(symbols) + "\n" atom_numbers = [] for ss in expaned_symbols: atom_numbers.append(symbols.index(ss) + 1) - positions = atoms.get_positions()/scale_pos + positions = atoms.get_positions() / scale_pos for ii in range(natoms): pos = positions[ii] pos_str = "{:3d} {:3d} {:20.15f} {:20.15f} {:20.15f}\n".format( - ii + 1, atom_numbers[ii], pos[0], pos[1], pos[2]) + ii + 1, atom_numbers[ii], pos[0], pos[1], pos[2] + ) lines += pos_str # origin arbitrary - lines +='0.0 0.0 0.0\n' + lines += "0.0 0.0 0.0\n" - cell = atoms.get_cell()/scale_pos + cell = atoms.get_cell() / scale_pos for ii in range(3): cell_str = "{:20.15f} {:20.15f} {:20.15f}\n".format( - cell[ii][0], cell[ii][1], cell[ii][2]) + cell[ii][0], cell[ii][1], cell[ii][2] + ) lines += cell_str - outfile = open(filename, 'w') + outfile = open(filename, "w") outfile.write(lines) -def write_supercells_with_displacements(supercell, - cells_with_disps, - ids, - pre_filename="geo.gen", - width=3): - """Writes perfect supercell and supercells with displacements - Args: - supercell: perfect supercell - cells_with_disps: supercells with displaced atoms - filename: root-filename +def write_supercells_with_displacements( + supercell, cells_with_disps, ids, pre_filename="geo.gen", width=3 +): + """Write perfect supercell and supercells with displacements. + + Parameters + ---------- + supercell: perfect supercell + cells_with_disps: supercells with displaced atoms + filename: root-filename + """ - # original cell write_dftbp(pre_filename + "S", supercell) # displaced cells for i, cell in zip(ids, cells_with_disps): filename = "{pre_filename}S-{0:0{width}}".format( - i, pre_filename=pre_filename, width=width) + i, pre_filename=pre_filename, width=width + ) write_dftbp(filename, cell) diff --git a/phonopy/interface/elk.py b/phonopy/interface/elk.py index 5418e711..0c3f9aac 100644 --- a/phonopy/interface/elk.py +++ b/phonopy/interface/elk.py @@ -1,3 +1,4 @@ +"""Elk calculator interface.""" # Copyright (C) 2015 Atsushi Togo # All rights reserved. # @@ -33,19 +34,23 @@ # POSSIBILITY OF SUCH DAMAGE. import sys + import numpy as np from phonopy.file_IO import collect_forces -from phonopy.interface.vasp import (get_scaled_positions_lines, - sort_positions_by_symbols, - check_forces, - get_drift_forces) +from phonopy.interface.vasp import ( + check_forces, + get_drift_forces, + get_scaled_positions_lines, + sort_positions_by_symbols, +) from phonopy.structure.atoms import PhonopyAtoms as Atoms from phonopy.structure.atoms import symbol_map def parse_set_of_forces(num_atoms, forces_filenames, verbose=True): - hook = 'Forces :' + """Parse forces from output files.""" + hook = "Forces :" is_parsed = True force_sets = [] @@ -53,15 +58,11 @@ def parse_set_of_forces(num_atoms, forces_filenames, verbose=True): if verbose: sys.stdout.write("%d. " % (i + 1)) f = open(filename) - elk_forces = collect_forces(f, - num_atoms, - hook, - [3, 4, 5], - word='total force') + elk_forces = collect_forces(f, num_atoms, hook, [3, 4, 5], word="total force") if check_forces(elk_forces, num_atoms, filename, verbose=verbose): - drift_force = get_drift_forces(elk_forces, - filename=filename, - verbose=verbose) + drift_force = get_drift_forces( + elk_forces, filename=filename, verbose=verbose + ) force_sets.append(np.array(elk_forces) - drift_force) else: is_parsed = False @@ -73,11 +74,12 @@ def parse_set_of_forces(num_atoms, forces_filenames, verbose=True): def read_elk(filename): + """Read crystal structure.""" elk_in = ElkIn(open(filename).readlines()) tags = elk_in.get_variables() - avec = [tags['scale'][i] * np.array(tags['avec'][i]) for i in range(3)] - spfnames = tags['atoms']['spfnames'] - symbols = [x.split('.')[0] for x in spfnames] + avec = [tags["scale"][i] * np.array(tags["avec"][i]) for i in range(3)] + spfnames = tags["atoms"]["spfnames"] + symbols = [x.split(".")[0] for x in spfnames] numbers = [] for s in symbols: if s in symbols: @@ -93,40 +95,42 @@ def read_elk(filename): break pos_all = [] num_all = [] - for num, pos in zip(numbers, tags['atoms']['positions']): + for num, pos in zip(numbers, tags["atoms"]["positions"]): pos_all += pos num_all += [num] * len(pos) - return Atoms(numbers=num_all, - cell=avec, - scaled_positions=pos_all), spfnames + return Atoms(numbers=num_all, cell=avec, scaled_positions=pos_all), spfnames def write_elk(filename, cell, sp_filenames): - f = open(filename, 'w') + """Write cell to file.""" + f = open(filename, "w") f.write(get_elk_structure(cell, sp_filenames)) -def write_supercells_with_displacements(supercell, - cells_with_displacements, - ids, - sp_filenames, - pre_filename="supercell", - width=3): +def write_supercells_with_displacements( + supercell, + cells_with_displacements, + ids, + sp_filenames, + pre_filename="supercell", + width=3, +): + """Write supercells with displacements to files.""" write_elk("%s.in" % pre_filename, supercell, sp_filenames) for i, cell in zip(ids, cells_with_displacements): filename = "{pre_filename}-{0:0{width}}.in".format( - i, pre_filename=pre_filename, width=width) + i, pre_filename=pre_filename, width=width + ) write_elk(filename, cell, sp_filenames) def get_elk_structure(cell, sp_filenames=None): + """Return Elk structure in text.""" lattice = cell.get_cell() - (num_atoms, - symbols, - scaled_positions, - sort_list) = sort_positions_by_symbols(cell.get_chemical_symbols(), - cell.get_scaled_positions()) + (num_atoms, symbols, scaled_positions, sort_list) = sort_positions_by_symbols( + cell.get_chemical_symbols(), cell.get_scaled_positions() + ) if sp_filenames is None: spfnames = [s + ".in" for s in symbols] @@ -140,10 +144,9 @@ def get_elk_structure(cell, sp_filenames=None): n_pos = 0 lines += " %d\n" % len(num_atoms) for i, (n, s) in enumerate(zip(num_atoms, spfnames)): - lines += " \'%s\'\n" % s + lines += " '%s'\n" % s lines += " %d\n" % n - lines += get_scaled_positions_lines( - scaled_positions[n_pos:(n_pos + n)]) + lines += get_scaled_positions_lines(scaled_positions[n_pos : (n_pos + n)]) if i < len(num_atoms) - 1: lines += "\n" n_pos += n @@ -151,21 +154,25 @@ def get_elk_structure(cell, sp_filenames=None): return lines -class ElkIn(object): +class ElkIn: + """Class to create Elk input file.""" + def __init__(self, lines): - self._set_methods = {'atoms': self._set_atoms, - 'avec': self._set_avec, - 'scale': self._set_scale, - 'scale1': self._set_scale1, - 'scale2': self._set_scale2, - 'scale3': self._set_scale3} - self._tags = {'atoms': None, - 'avec': None, - 'scale': [1.0, 1.0, 1.0]} + """Init method.""" + self._set_methods = { + "atoms": self._set_atoms, + "avec": self._set_avec, + "scale": self._set_scale, + "scale1": self._set_scale1, + "scale2": self._set_scale2, + "scale3": self._set_scale3, + } + self._tags = {"atoms": None, "avec": None, "scale": [1.0, 1.0, 1.0]} self._lines = lines[:] self._collect() def get_variables(self): + """Return tags.""" return self._tags def _collect(self): @@ -177,7 +184,7 @@ class ElkIn(object): if len(line_str) == 0: continue - if line_str[0] == '!': + if line_str[0] == "!": continue elems = line_str.split() @@ -189,40 +196,39 @@ class ElkIn(object): spfnames = [] positions = [] for i in range(nspecies): - spfnames.append(self._lines.pop(0).split()[0].strip('\'')) + spfnames.append(self._lines.pop(0).split()[0].strip("'")) natoms = int(self._lines.pop(0).split()[0]) pos_sp = [] for j in range(natoms): - pos_sp.append( - [float(x) for x in self._lines.pop(0).split()[:3]]) + pos_sp.append([float(x) for x in self._lines.pop(0).split()[:3]]) positions.append(pos_sp) - self._tags['atoms'] = {'spfnames': spfnames, - 'positions': positions} + self._tags["atoms"] = {"spfnames": spfnames, "positions": positions} def _set_avec(self): avec = [] for i in range(3): avec.append([float(x) for x in self._lines.pop(0).split()[:3]]) - self._tags['avec'] = avec + self._tags["avec"] = avec def _set_scale(self): scale = float(self._lines.pop(0).split()[0]) for i in range(3): - self._tags['scale'][i] = scale + self._tags["scale"][i] = scale def _set_scale1(self): - self._tags['scale'][0] = float(self._lines.pop(0).split()[0]) + self._tags["scale"][0] = float(self._lines.pop(0).split()[0]) def _set_scale2(self): - self._tags['scale'][1] = float(self._lines.pop(0).split()[0]) + self._tags["scale"][1] = float(self._lines.pop(0).split()[0]) def _set_scale3(self): - self._tags['scale'][2] = float(self._lines.pop(0).split()[0]) + self._tags["scale"][2] = float(self._lines.pop(0).split()[0]) -if __name__ == '__main__': +if __name__ == "__main__": from phonopy.structure.symmetry import Symmetry + cell, sp_filenames = read_elk(sys.argv[1]) symmetry = Symmetry(cell) print("# %s" % symmetry.get_international_table()) diff --git a/phonopy/interface/fc_calculator.py b/phonopy/interface/fc_calculator.py index 9052c821..74f911ea 100644 --- a/phonopy/interface/fc_calculator.py +++ b/phonopy/interface/fc_calculator.py @@ -1,3 +1,4 @@ +"""Force constants calculator interface.""" # Copyright (C) 2019 Atsushi Togo # All rights reserved. # @@ -34,20 +35,22 @@ # Each key has to be lowercase. {fc_calculator: name, ...} # name is supporsed to be str and used for text output to stdout. -fc_calculator_names = {'alm': 'ALM', 'hiphive': 'hiPhive'} +fc_calculator_names = {"alm": "ALM", "hiphive": "hiPhive"} # get_fc2 is called from # phonopy.api_phonopy.Phonopy._run_force_constants_from_forces. -def get_fc2(supercell, - primitive, - displacements, - forces, - fc_calculator=None, - fc_calculator_options=None, - atom_list=None, - log_level=0, - symprec=None): +def get_fc2( + supercell, + primitive, + displacements, + forces, + fc_calculator=None, + fc_calculator_options=None, + atom_list=None, + log_level=0, + symprec=None, +): """Supercell 2nd order force constants (fc2) are calculated. The expected shape of supercell fc2 to be returned is @@ -90,23 +93,28 @@ def get_fc2(supercell, shape=(len(atom_list), num_atoms, 3, 3), dtype='double', order='C'. """ - - if fc_calculator == 'alm' or fc_calculator is None: + if fc_calculator == "alm" or fc_calculator is None: from phonopy.interface.alm import get_fc2 - return get_fc2(supercell, - primitive, - displacements, - forces, - atom_list=atom_list, - options=fc_calculator_options, - log_level=log_level) - if fc_calculator == 'hiphive': + + return get_fc2( + supercell, + primitive, + displacements, + forces, + atom_list=atom_list, + options=fc_calculator_options, + log_level=log_level, + ) + if fc_calculator == "hiphive": from phonopy.interface.hiphive_interface import get_fc2 - return get_fc2(supercell, - primitive, - displacements, - forces, - atom_list=atom_list, - options=fc_calculator_options, - log_level=log_level, - symprec=symprec) + + return get_fc2( + supercell, + primitive, + displacements, + forces, + atom_list=atom_list, + options=fc_calculator_options, + log_level=log_level, + symprec=symprec, + ) diff --git a/phonopy/interface/fleur.py b/phonopy/interface/fleur.py index a51fb2e8..90b0b147 100644 --- a/phonopy/interface/fleur.py +++ b/phonopy/interface/fleur.py @@ -1,3 +1,4 @@ +"""Fleur calculator interface.""" # Copyright (C) 2021 Alexander Neukirchen # All rights reserved. # @@ -32,22 +33,25 @@ # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. -import sys -import numpy as np -import math import itertools +import math +import sys + +import numpy as np from phonopy.file_IO import collect_forces -from phonopy.interface.vasp import (get_scaled_positions_lines, - sort_positions_by_symbols, - check_forces, - get_drift_forces) +from phonopy.interface.vasp import ( + check_forces, + get_drift_forces, + sort_positions_by_symbols, +) from phonopy.structure.atoms import PhonopyAtoms as Atoms from phonopy.structure.atoms import symbol_map def parse_set_of_forces(num_atoms, forces_filenames, verbose=True): - hook = '1 #' + """Parse forces from output files.""" + hook = "1 #" is_parsed = True force_sets = [] @@ -55,15 +59,11 @@ def parse_set_of_forces(num_atoms, forces_filenames, verbose=True): if verbose: sys.stdout.write("%d. " % (i + 1)) f = open(filename) - fleur_forces = collect_forces(f, - num_atoms, - hook, - [0, 1, 2], - word='force') + fleur_forces = collect_forces(f, num_atoms, hook, [0, 1, 2], word="force") if check_forces(fleur_forces, num_atoms, filename, verbose=verbose): - drift_force = get_drift_forces(fleur_forces, - filename=filename, - verbose=verbose) + drift_force = get_drift_forces( + fleur_forces, filename=filename, verbose=verbose + ) force_sets.append(np.array(fleur_forces) - drift_force) else: is_parsed = False @@ -75,11 +75,15 @@ def parse_set_of_forces(num_atoms, forces_filenames, verbose=True): def read_fleur(filename): + """Read crystal structure.""" fleur_in = FleurIn(open(filename).readlines()) tags = fleur_in.get_variables() - avec = [tags['avec'][i] for i in range(3)] - speci = tags['atoms']['speci'] - symbols = [list(symbol_map.keys())[list(symbol_map.values()).index(math.floor(float(x)))] for x in speci] + avec = [tags["avec"][i] for i in range(3)] + speci = tags["atoms"]["speci"] + symbols = [ + list(symbol_map.keys())[list(symbol_map.values()).index(math.floor(float(x)))] + for x in speci + ] numbers = [math.floor(float(x)) for x in speci] for i, n in enumerate(numbers): @@ -90,78 +94,88 @@ def read_fleur(filename): break pos_all = [] num_all = [] - for num, pos in zip(numbers, tags['atoms']['positions']): + for num, pos in zip(numbers, tags["atoms"]["positions"]): pos_all += pos num_all = [symbol_map[s] for s in symbols] - return Atoms(numbers=num_all, - cell=avec, - scaled_positions=pos_all), speci, fleur_in._restlines + return ( + Atoms(numbers=num_all, cell=avec, scaled_positions=pos_all), + speci, + fleur_in._restlines, + ) def write_fleur(filename, cell, speci, N, restlines): - f = open(filename, 'w') - f.write(get_fleur_structure(cell,speci,N,restlines)) + """Write crystal structure to file.""" + f = open(filename, "w") + f.write(get_fleur_structure(cell, speci, N, restlines)) -def write_supercells_with_displacements(supercell, - cells_with_displacements, - ids, - speci, - N, - restlines, - pre_filename="supercell", - width=3): +def write_supercells_with_displacements( + supercell, + cells_with_displacements, + ids, + speci, + N, + restlines, + pre_filename="supercell", + width=3, +): + """Write supercells with displacements to files.""" write_fleur("%s.in" % pre_filename, supercell, speci, N, restlines) for i, cell in zip(ids, cells_with_displacements): filename = "{pre_filename}-{0:0{width}}.in".format( - i, pre_filename=pre_filename, width=width) + i, pre_filename=pre_filename, width=width + ) write_fleur(filename, cell, speci, N, restlines) -def get_fleur_structure(cell,speci,N,restlines): +def get_fleur_structure(cell, speci, N, restlines): + """Return Fleur structure in text.""" lattice = cell.get_cell() - (num_atoms, - symbols, - scaled_positions, - sort_list) = sort_positions_by_symbols(cell.get_chemical_symbols(), - cell.get_scaled_positions()) - specilong=list(itertools.chain.from_iterable(itertools.repeat(x, N) for x in speci)) - lines = restlines[0]+"\n" + (num_atoms, symbols, scaled_positions, sort_list) = sort_positions_by_symbols( + cell.get_chemical_symbols(), cell.get_scaled_positions() + ) + specilong = list( + itertools.chain.from_iterable(itertools.repeat(x, N) for x in speci) + ) + lines = restlines[0] + "\n" lines += ((" %21.16f" * 3 + "\n") * 3) % tuple(lattice.ravel()) - lines += '1.0 \n' - lines += '1.0 1.0 1.0 \n \n' - lines += str(sum(num_atoms)) + '\n' + lines += "1.0 \n" + lines += "1.0 1.0 1.0 \n \n" + lines += str(sum(num_atoms)) + "\n" for i in range(sum(num_atoms)): lines += specilong[i].ljust(6) currentpos = str(scaled_positions[i]).replace("[", "") currentpos = currentpos.replace("]", "").split() for j in range(3): - lines += ' ' + "{:.10f}".format(float(currentpos[j])) + lines += " " + "{:.10f}".format(float(currentpos[j])) if i < sum(num_atoms) - 1: lines += "\n" - for x in range(1,len(restlines)): + for x in range(1, len(restlines)): if len(restlines[x]) == 0: lines += "\n" continue lines += restlines[x] - if x != len(restlines) -1: + if x != len(restlines) - 1: lines += "\n" return lines -class FleurIn(object): +class FleurIn: + """Class to generate Fleur crystal structure.""" + def __init__(self, lines): - self._set_methods = {'a1': self._set_avec, - 'atoms': self._set_atoms} - self._tags = {'atoms': None, - 'a1': None} + """Init method.""" + self._set_methods = {"a1": self._set_avec, "atoms": self._set_atoms} + self._tags = {"atoms": None, "a1": None} self._lines = lines[:] self._restlines = [] self._collect() def get_variables(self): + """Return variables.""" return self._tags def _collect(self): @@ -172,18 +186,18 @@ class FleurIn(object): except IndexError: break - if firstline == True: + if firstline is True: self._restlines.append(line_str) firstline = False continue if len(line_str) == 0: continue - if line_str[0] == '!': + if line_str[0] == "!": continue elems = line_str.split() if elems[-1] in self._set_methods: - self._lines.insert(0,line_str) + self._lines.insert(0, line_str) self._set_methods[elems[-1]]() def _set_atoms(self): @@ -192,14 +206,39 @@ class FleurIn(object): positions = [] positions1 = [] for i in range(natoms): - currentline=self._lines.pop(0).split() + currentline = self._lines.pop(0).split() speci.append(currentline[0]) - currentspeci=[float(x) for x in currentline[1:4]] + currentspeci = [float(x) for x in currentline[1:4]] positions1.append(currentspeci) positions.append(positions1) - self._tags['atoms'] = {'speci': speci, - 'positions': positions} + factors = [1.0, 1.0, 1.0] + shifts = [0.0, 0.0, 0.0] + + for count, line in enumerate(self._lines): + if "&factor" in line: + currentline = self._lines.pop(count).split() + factors = [ + float(currentline[1]), + float(currentline[2]), + float(currentline[3]), + ] + + for count, line in enumerate(self._lines): + if "&shift" in line: + currentline = self._lines.pop(count).split() + shifts = [ + float(currentline[1]), + float(currentline[2]), + float(currentline[3]), + ] + + for x in positions[0]: + x[0] = x[0] / factors[0] + shifts[0] + x[1] = x[1] / factors[1] + shifts[1] + x[2] = x[2] / factors[2] + shifts[2] + + self._tags["atoms"] = {"speci": speci, "positions": positions} for j in range(len(self._lines)): self._restlines.append(self._lines[j]) @@ -207,18 +246,22 @@ class FleurIn(object): avec = [] for i in range(3): avec.append([float(x) for x in self._lines.pop(0).split()[:3]]) - lattcon=float(self._lines.pop(0).split()[0]) + lattcon = float(self._lines.pop(0).split()[0]) scale = [float(x) for x in self._lines.pop(0).split()[:3]] for j in range(3): for k in range(3): - if scale[k]<0: + if scale[k] < 0: scale[k] = np.sqrt(np.abs(scale[k])) - avec[j][k] = lattcon*avec[j][k]*scale[k] - self._tags['avec'] = avec + if scale[k] == 0.0: + scale[k] = 1.0 + avec[j][k] = lattcon * avec[j][k] * scale[k] + self._tags["avec"] = avec -if __name__ == '__main__': + +if __name__ == "__main__": from phonopy.structure.symmetry import Symmetry + cell, speci, restlines = read_fleur(sys.argv[1]) symmetry = Symmetry(cell) print("# %s" % symmetry.get_international_table()) - print(get_fleur_structure(cell, speci, N, restlines)) + print(get_fleur_structure(cell, speci, 1, restlines)) diff --git a/phonopy/interface/hiphive_interface.py b/phonopy/interface/hiphive_interface.py index 93a55128..f309c2e8 100644 --- a/phonopy/interface/hiphive_interface.py +++ b/phonopy/interface/hiphive_interface.py @@ -1,3 +1,4 @@ +"""hiPhive force constants calculator interface.""" # Copyright (C) 2018 Atsushi Togo # All rights reserved. # @@ -33,30 +34,35 @@ # POSSIBILITY OF SUCH DAMAGE. import numpy as np -from ase.atoms import Atoms -from hiphive import ClusterSpace, StructureContainer, ForceConstantPotential -from hiphive.fitting import Optimizer -from hiphive.cutoffs import estimate_maximum_cutoff -from hiphive.input_output.logging_tools import set_config -set_config(level=30) def phonopy_atoms_to_ase(atoms_phonopy): - ase_atoms = Atoms(cell=atoms_phonopy.cell, - scaled_positions=atoms_phonopy.scaled_positions, - numbers=atoms_phonopy.numbers, - pbc=True) + """Convert PhonopyAtoms to Atoms.""" + try: + from ase.atoms import Atoms + except ImportError: + raise ImportError("ASE python module was not found.") + + ase_atoms = Atoms( + cell=atoms_phonopy.cell, + scaled_positions=atoms_phonopy.scaled_positions, + numbers=atoms_phonopy.numbers, + pbc=True, + ) return ase_atoms -def get_fc2(supercell, - primitive, - displacements, - forces, - symprec, - atom_list=None, - options=None, - log_level=0): +def get_fc2( + supercell, + primitive, + displacements, + forces, + symprec, + atom_list=None, + options=None, + log_level=0, +): + """Calculate fc2 using hiPhive.""" if log_level: msg = [ "-------------------------------" @@ -64,47 +70,45 @@ def get_fc2(supercell, "------------------------------", "hiPhive is a non-trivial force constants calculator. " "Please cite the paper:", - "\"The Hiphive Package for the Extraction of High‐Order Force " - "Constants", - " by Machine Learning\"", + '"The Hiphive Package for the Extraction of High‐Order Force ' "Constants", + ' by Machine Learning"', "by Fredrik Eriksson, Erik Fransson, and Paul Erhart,", - "Advanced Theory and Simulations, DOI:10.1002/adts.201800184 " - "(2019)", - ""] + "Advanced Theory and Simulations, DOI:10.1002/adts.201800184 " "(2019)", + "", + ] print("\n".join(msg)) - fc2 = run_hiphive(supercell=supercell, - primitive=primitive, - displacements=displacements, - forces=forces, - options=options, - symprec=symprec, - log_level=log_level) + fc2 = run_hiphive( + supercell=supercell, + primitive=primitive, + displacements=displacements, + forces=forces, + options=options, + symprec=symprec, + log_level=log_level, + ) p2s_map = primitive.p2s_map - is_compact_fc = (atom_list is not None and - (atom_list == p2s_map).all()) + is_compact_fc = atom_list is not None and (atom_list == p2s_map).all() if is_compact_fc: - fc2 = np.array(fc2[p2s_map], dtype='double', order='C') + fc2 = np.array(fc2[p2s_map], dtype="double", order="C") elif atom_list is not None: - fc2 = np.array(fc2[atom_list], dtype='double', order='C') + fc2 = np.array(fc2[atom_list], dtype="double", order="C") if log_level: - print("--------------------------------" - " hiPhive end " - "-------------------------------") + print( + "--------------------------------" + " hiPhive end " + "-------------------------------" + ) return fc2 -def run_hiphive(supercell, - primitive, - displacements, - forces, - options, - symprec, - log_level): - """Run hiphive +def run_hiphive( + supercell, primitive, displacements, forces, options, symprec, log_level +): + """Run hiphive. supercell : Supercell Perfect supercell. @@ -122,6 +126,15 @@ def run_hiphive(supercell, Log control. 0: quiet, 1: normal, 2: verbose 3: debug """ + try: + from hiphive import ClusterSpace, ForceConstantPotential, StructureContainer + from hiphive.cutoffs import estimate_maximum_cutoff + from hiphive.fitting import Optimizer + from hiphive.input_output.logging_tools import set_config + except ImportError: + raise ImportError("hiPhive python module was not found.") + + set_config(level=30) ase_supercell = phonopy_atoms_to_ase(supercell) ase_prim = phonopy_atoms_to_ase(primitive) @@ -130,8 +143,8 @@ def run_hiphive(supercell, structures = [] for d, f in zip(displacements, forces): structure = ase_supercell.copy() - structure.new_array('displacements', d) - structure.new_array('forces', f) + structure.new_array("displacements", d) + structure.new_array("forces", f) structures.append(structure) # parse options @@ -142,13 +155,16 @@ def run_hiphive(supercell, # select cutoff max_cutoff = estimate_maximum_cutoff(ase_supercell) - 1e-5 - if 'cutoff' in options_dict: - cutoff = options_dict['cutoff'] + if "cutoff" in options_dict: + cutoff = options_dict["cutoff"] if cutoff > max_cutoff: - raise ValueError('Cutoff {:.4f} is larger than maximum allowed ' - 'cutoff, {:.4f}, for the given supercell.' - '\nDecrease cutoff or provide larger supercells.' - .format(cutoff, max_cutoff)) + raise ValueError( + "Cutoff {:.4f} is larger than maximum allowed " + "cutoff, {:.4f}, for the given supercell." + "\nDecrease cutoff or provide larger supercells.".format( + cutoff, max_cutoff + ) + ) else: cutoff = max_cutoff @@ -162,15 +178,17 @@ def run_hiphive(supercell, sc.add_structure(structure) n_rows, n_cols = sc.data_shape if n_rows < n_cols: - raise ValueError('Fitting problem is under-determined.' - '\nProvide more structures or decrease cutoff.') + raise ValueError( + "Fitting problem is under-determined." + "\nProvide more structures or decrease cutoff." + ) # Estimate error opt = Optimizer(sc.get_fit_data(), train_size=0.75) opt.train() print(opt) - print('RMSE train : {:.4f}'.format(opt.rmse_train)) - print('RMSE test : {:.4f}'.format(opt.rmse_test)) + print("RMSE train : {:.4f}".format(opt.rmse_train)) + print("RMSE test : {:.4f}".format(opt.rmse_test)) # Final train opt = Optimizer(sc.get_fit_data(), train_size=1.0) @@ -185,7 +203,7 @@ def run_hiphive(supercell, def _decode_options(options): - """This is an example to parse options given in str. + """Parse options given in str. When options = 'cutoff = 4.0', options is converted to {'cutoff': 4.0}. @@ -195,10 +213,9 @@ def _decode_options(options): phonopy --hiphiveph --fc-calc-opt "cutoff = 4" ... """ - option_dict = {} - for pair in options.split(','): - key, value = [x.strip() for x in pair.split('=')] - if key == 'cutoff': + for pair in options.split(","): + key, value = [x.strip() for x in pair.split("=")] + if key == "cutoff": option_dict[key] = float(value) return option_dict diff --git a/phonopy/interface/phonopy_yaml.py b/phonopy/interface/phonopy_yaml.py index fef95965..dc8ae412 100644 --- a/phonopy/interface/phonopy_yaml.py +++ b/phonopy/interface/phonopy_yaml.py @@ -34,36 +34,59 @@ # POSSIBILITY OF SUCH DAMAGE. import os +from typing import TYPE_CHECKING + import numpy as np import yaml + try: from yaml import CLoader as Loader except ImportError: from yaml import Loader +if TYPE_CHECKING: + from phonopy import Phonopy + from phonopy.structure.atoms import PhonopyAtoms -def read_cell_yaml(filename, cell_type='unitcell'): - """Read crystal structure from a phonopy.yaml like file. +def read_cell_yaml(filename, cell_type="unitcell"): + """Read crystal structure from a phonopy.yaml or PhonopyAtoms.__str__ like file. - This returns unit cell, primitive cell, or supercell. The first one found - in this order is returned. + phonopy.yaml like file can contain several different cells, e.g., unit cell, + primitive cell, or supercell. In this case, the default preference order of + the returned cell is unit cell > primitive cell > supercell. ``cell_type`` + is used to specify to choose one of them. + + When output of PhonopyAtoms.__str__ is given (like below), this file is + parsed and its cell is returned. + + lattice: + - [ 0.000000000000000, 2.845150738087836, 2.845150738087836 ] # a + - [ 2.845150738087836, 0.000000000000000, 2.845150738087836 ] # b + - [ 2.845150738087836, 2.845150738087836, 0.000000000000000 ] # c + points: + - symbol: Na # 1 + coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] + mass: 22.989769 + - symbol: Cl # 2 + coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] + mass: 35.453000 """ ph_yaml = PhonopyYaml() ph_yaml.read(filename) - if ph_yaml.unitcell and cell_type == 'unitcell': + if ph_yaml.unitcell and cell_type == "unitcell": return ph_yaml.unitcell - elif ph_yaml.primitive and cell_type == 'primitive': + elif ph_yaml.primitive and cell_type == "primitive": return ph_yaml.primitive - elif ph_yaml.supercell and cell_type == 'supercell': + elif ph_yaml.supercell and cell_type == "supercell": return ph_yaml.supercell else: return None -class PhonopyYaml(object): +class PhonopyYaml: """PhonopyYaml is a container of phonopy setting. This contains the writer (__str__) and reader (read) of phonopy.yaml type @@ -115,20 +138,18 @@ class PhonopyYaml(object): """ command_name = "phonopy" - default_filenames = ("phonopy_params.yaml", - "phonopy_disp.yaml", - "phonopy.yaml") - default_settings = {'force_sets': True, - 'displacements': True, - 'force_constants': False, - 'born_effective_charge': True, - 'dielectric_constant': True} + default_filenames = ("phonopy_params.yaml", "phonopy_disp.yaml", "phonopy.yaml") + default_settings = { + "force_sets": True, + "displacements": True, + "force_constants": False, + "born_effective_charge": True, + "dielectric_constant": True, + } - def __init__(self, - configuration=None, - calculator=None, - physical_units=None, - settings=None): + def __init__( + self, configuration=None, calculator=None, physical_units=None, settings=None + ): """Init method. Parameters @@ -140,7 +161,7 @@ class PhonopyYaml(object): physical_units : dict Physical units used for the calculation. settings : dict - See Phonopy.save(). + This controls amount of information in yaml output. See Phonopy.save(). """ self.configuration = configuration @@ -174,7 +195,7 @@ class PhonopyYaml(object): return "\n".join(self.get_yaml_lines()) def read(self, filename): - """Read phonopy.yaml life file.""" + """Read phonopy.yaml like file.""" self.yaml_filename = filename self._load(filename) @@ -189,6 +210,7 @@ class PhonopyYaml(object): def parse(self): """Parse raw yaml data.""" + self._parse_command_header() self._parse_transformation_matrices() self._parse_all_cells() self._parse_force_constants() @@ -196,7 +218,7 @@ class PhonopyYaml(object): self._parse_nac_params() self._parse_calculator() - def set_phonon_info(self, phonopy): + def set_phonon_info(self, phonopy: "Phonopy"): """Collect data from Phonopy instance.""" self.unitcell = phonopy.unitcell self.primitive = phonopy.primitive @@ -232,42 +254,44 @@ class PhonopyYaml(object): lines.append("%s:" % self.command_name) if self.version is None: from phonopy.version import __version__ + lines.append(" version: %s" % __version__) else: lines.append(" version: %s" % self.version) if self.calculator: lines.append(" calculator: %s" % self.calculator) if self.frequency_unit_conversion_factor: - lines.append(" frequency_unit_conversion_factor: %f" % - self.frequency_unit_conversion_factor) + lines.append( + " frequency_unit_conversion_factor: %f" + % self.frequency_unit_conversion_factor + ) if self.symmetry: - lines.append(" symmetry_tolerance: %.5e" % - self.symmetry.tolerance) + lines.append(" symmetry_tolerance: %.5e" % self.symmetry.tolerance) if self.nac_params: - lines.append(" nac_unit_conversion_factor: %f" - % self.nac_params['factor']) + lines.append(" nac_unit_conversion_factor: %f" % self.nac_params["factor"]) if self.configuration is not None: lines.append(" configuration:") for key in self.configuration: val = self.configuration[key] if type(val) is str: - val = val.replace('\\', '\\\\') - lines.append(" %s: \"%s\"" % (key, val)) + val = val.replace("\\", "\\\\") + lines.append(' %s: "%s"' % (key, val)) lines.append("") return lines def _physical_units_yaml_lines(self): lines = [] lines.append("physical_unit:") - lines.append(" atomic_mass: \"AMU\"") + lines.append(' atomic_mass: "AMU"') units = self.physical_units if units is not None: - if units['length_unit'] is not None: - lines.append(" length: \"%s\"" % units['length_unit']) - if (self.command_name == "phonopy" and - units['force_constants_unit'] is not None): - lines.append(" force_constants: \"%s\"" % - units['force_constants_unit']) + if units["length_unit"] is not None: + lines.append(' length: "%s"' % units["length_unit"]) + if ( + self.command_name == "phonopy" + and units["force_constants_unit"] is not None + ): + lines.append(' force_constants: "%s"' % units["force_constants_unit"]) lines.append("") return lines @@ -275,22 +299,22 @@ class PhonopyYaml(object): lines = [] if self.symmetry is not None and self.symmetry.dataset is not None: lines.append("space_group:") - lines.append(" type: \"%s\"" % - self.symmetry.get_dataset()['international']) - lines.append(" number: %d" % - self.symmetry.get_dataset()['number']) - hall_symbol = self.symmetry.get_dataset()['hall'] - if "\"" in hall_symbol: - hall_symbol = hall_symbol.replace("\"", "\\\"") - lines.append(" Hall_symbol: \"%s\"" % hall_symbol) + lines.append(' type: "%s"' % self.symmetry.dataset["international"]) + lines.append(" number: %d" % self.symmetry.dataset["number"]) + hall_symbol = self.symmetry.dataset["hall"] + if '"' in hall_symbol: + hall_symbol = hall_symbol.replace('"', '\\"') + lines.append(' Hall_symbol: "%s"' % hall_symbol) lines.append("") return lines def _cell_info_yaml_lines(self): lines = self._primitive_matrix_yaml_lines( - self.primitive_matrix, "primitive_matrix") + self.primitive_matrix, "primitive_matrix" + ) lines += self._supercell_matrix_yaml_lines( - self.supercell_matrix, "supercell_matrix") + self.supercell_matrix, "supercell_matrix" + ) lines += self._primitive_yaml_lines(self.primitive, "primitive_cell") lines += self._unitcell_yaml_lines() lines += self._supercell_yaml_lines() @@ -317,30 +341,28 @@ class PhonopyYaml(object): def _primitive_yaml_lines(self, primitive, name): lines = [] if primitive is not None: - lines += self._cell_yaml_lines( - self.primitive, name, None) + lines += self._cell_yaml_lines(self.primitive, name, None) lines.append(" reciprocal_lattice: # without 2pi") rec_lat = np.linalg.inv(primitive.cell) - for v, a in zip(rec_lat.T, ('a*', 'b*', 'c*')): - lines.append(" - [ %21.15f, %21.15f, %21.15f ] # %s" % - (v[0], v[1], v[2], a)) + for v, a in zip(rec_lat.T, ("a*", "b*", "c*")): + lines.append( + " - [ %21.15f, %21.15f, %21.15f ] # %s" % (v[0], v[1], v[2], a) + ) lines.append("") return lines def _unitcell_yaml_lines(self): lines = [] if self.unitcell is not None: - lines += self._cell_yaml_lines( - self.unitcell, "unit_cell", self.u2p_map) + lines += self._cell_yaml_lines(self.unitcell, "unit_cell", self.u2p_map) lines.append("") return lines def _supercell_yaml_lines(self): lines = [] if self.supercell is not None: - s2p_map = getattr(self.primitive, 's2p_map', None) - lines += self._cell_yaml_lines( - self.supercell, "supercell", s2p_map) + s2p_map = getattr(self.primitive, "s2p_map", None) + lines += self._cell_yaml_lines(self.supercell, "supercell", s2p_map) lines.append("") return lines @@ -351,8 +373,7 @@ class PhonopyYaml(object): for line in cell.get_yaml_lines(): lines.append(" " + line) if map_to_primitive is not None and "mass" in line: - lines.append(" reduced_to: %d" % - (map_to_primitive[count] + 1)) + lines.append(" reduced_to: %d" % (map_to_primitive[count] + 1)) count += 1 return lines @@ -365,116 +386,122 @@ class PhonopyYaml(object): def _nac_yaml_lines_given_symbols(self, symbols): lines = [] if self.nac_params is not None: - if self.settings['born_effective_charge']: + if self.settings["born_effective_charge"]: lines.append("born_effective_charge:") - for i, z in enumerate(self.nac_params['born']): + for i, z in enumerate(self.nac_params["born"]): text = "- # %d" % (i + 1) if symbols: text += " (%s)" % symbols[i] lines.append(text) for v in z: - lines.append(" - [ %18.15f, %18.15f, %18.15f ]" % - tuple(v)) + lines.append(" - [ %18.15f, %18.15f, %18.15f ]" % tuple(v)) lines.append("") - if self.settings['dielectric_constant']: + if self.settings["dielectric_constant"]: lines.append("dielectric_constant:") - for v in self.nac_params['dielectric']: - lines.append( - " - [ %18.15f, %18.15f, %18.15f ]" % tuple(v)) + for v in self.nac_params["dielectric"]: + lines.append(" - [ %18.15f, %18.15f, %18.15f ]" % tuple(v)) lines.append("") return lines def _dataset_yaml_lines(self): lines = [] - if self.settings['force_sets'] or self.settings['displacements']: + if self.settings["force_sets"] or self.settings["displacements"]: disp_yaml_lines = self._displacements_yaml_lines( - with_forces=self.settings['force_sets']) + with_forces=self.settings["force_sets"] + ) lines += disp_yaml_lines return lines def _displacements_yaml_lines(self, with_forces=False): return self._displacements_yaml_lines_2types( - self.dataset, with_forces=with_forces) + self.dataset, with_forces=with_forces + ) def _displacements_yaml_lines_2types(self, dataset, with_forces=False): if dataset is not None: - if 'first_atoms' in dataset: + if "first_atoms" in dataset: return self._displacements_yaml_lines_type1( - dataset, with_forces=with_forces) - elif 'displacements' in dataset: + dataset, with_forces=with_forces + ) + elif "displacements" in dataset: return self._displacements_yaml_lines_type2( - dataset, with_forces=with_forces) + dataset, with_forces=with_forces + ) return [] def _displacements_yaml_lines_type1(self, dataset, with_forces=False): - lines = ["displacements:", ] - for i, d in enumerate(dataset['first_atoms']): - lines.append("- atom: %4d" % (d['number'] + 1)) + lines = [ + "displacements:", + ] + for i, d in enumerate(dataset["first_atoms"]): + lines.append("- atom: %4d" % (d["number"] + 1)) lines.append(" displacement:") - lines.append(" [ %20.16f,%20.16f,%20.16f ]" - % tuple(d['displacement'])) - if with_forces and 'forces' in d: + lines.append(" [ %20.16f,%20.16f,%20.16f ]" % tuple(d["displacement"])) + if with_forces and "forces" in d: lines.append(" forces:") - for f in d['forces']: + for f in d["forces"]: lines.append(" - [ %20.16f,%20.16f,%20.16f ]" % tuple(f)) lines.append("") return lines def _displacements_yaml_lines_type2(self, dataset, with_forces=False): - if 'random_seed' in dataset: - lines = ["random_seed: %d" % dataset['random_seed'], - "displacements:"] + if "random_seed" in dataset: + lines = ["random_seed: %d" % dataset["random_seed"], "displacements:"] else: - lines = ["displacements:", ] - for i, dset in enumerate(dataset['displacements']): + lines = [ + "displacements:", + ] + for i, dset in enumerate(dataset["displacements"]): lines.append("- # %4d" % (i + 1)) for j, d in enumerate(dset): lines.append(" - displacement: # %d" % (j + 1)) lines.append(" [ %20.16f,%20.16f,%20.16f ]" % tuple(d)) - if with_forces and 'forces' in dataset: - f = dataset['forces'][i][j] + if with_forces and "forces" in dataset: + f = dataset["forces"][i][j] lines.append(" force:") - lines.append(" [ %20.16f,%20.16f,%20.16f ]" - % tuple(f)) + lines.append(" [ %20.16f,%20.16f,%20.16f ]" % tuple(f)) lines.append("") return lines def _force_constants_yaml_lines(self): lines = [] - if (self.settings['force_constants'] and - self.force_constants is not None): + if self.settings["force_constants"] and self.force_constants is not None: shape = self.force_constants.shape[:2] - lines = ["force_constants:", ] + lines = [ + "force_constants:", + ] if shape[0] == shape[1]: - lines.append(" format: \"full\"") + lines.append(' format: "full"') else: - lines.append(" format: \"compact\"") + lines.append(' format: "compact"') lines.append(" shape: [ %d, %d ]" % shape) lines.append(" elements:") for (i, j) in list(np.ndindex(shape)): lines.append(" - # (%d, %d)" % (i + 1, j + 1)) for v in self.force_constants[i, j]: - lines.append(" - [ %21.15f, %21.15f, %21.15f ]" - % tuple(v)) + lines.append(" - [ %21.15f, %21.15f, %21.15f ]" % tuple(v)) return lines def _load(self, filename): _, ext = os.path.splitext(filename) - if ext == '.xz' or ext == '.lzma': + if ext == ".xz" or ext == ".lzma": try: import lzma except ImportError: - raise("Reading a lzma compressed file is not supported " - "by this python version.") + raise ( + "Reading a lzma compressed file is not supported " + "by this python version." + ) with lzma.open(filename) as f: self._yaml = yaml.load(f, Loader=Loader) - elif ext == '.gz': + elif ext == ".gz": import gzip + with gzip.open(filename) as f: self._yaml = yaml.load(f, Loader=Loader) else: - with open(filename, 'r') as f: + with open(filename, "r") as f: self._yaml = yaml.load(f, Loader=Loader) if type(self._yaml) is str: @@ -483,50 +510,58 @@ class PhonopyYaml(object): self.parse() + def _parse_command_header(self): + if self.command_name in self._yaml: + header = self._yaml[self.command_name] + self.version = header["version"] + def _parse_transformation_matrices(self): - if 'supercell_matrix' in self._yaml: - self.supercell_matrix = np.array(self._yaml['supercell_matrix'], - dtype='intc', order='C') - if 'primitive_matrix' in self._yaml: - self.primitive_matrix = np.array(self._yaml['primitive_matrix'], - dtype='double', order='C') + if "supercell_matrix" in self._yaml: + self.supercell_matrix = np.array( + self._yaml["supercell_matrix"], dtype="intc", order="C" + ) + if "primitive_matrix" in self._yaml: + self.primitive_matrix = np.array( + self._yaml["primitive_matrix"], dtype="double", order="C" + ) def _parse_all_cells(self): - if 'unit_cell' in self._yaml: - self.unitcell = self._parse_cell(self._yaml['unit_cell']) - if 'primitive_cell' in self._yaml: - self.primitive = self._parse_cell(self._yaml['primitive_cell']) - if 'supercell' in self._yaml: - self.supercell = self._parse_cell(self._yaml['supercell']) + if "unit_cell" in self._yaml: + self.unitcell = self._parse_cell(self._yaml["unit_cell"]) + if "primitive_cell" in self._yaml: + self.primitive = self._parse_cell(self._yaml["primitive_cell"]) + if "supercell" in self._yaml: + self.supercell = self._parse_cell(self._yaml["supercell"]) if self.unitcell is None: - if ('lattice' in self._yaml and - ('points' in self._yaml or 'atoms' in self._yaml)): + if "lattice" in self._yaml and ( + "points" in self._yaml or "atoms" in self._yaml + ): self.unitcell = self._parse_cell(self._yaml) def _parse_cell(self, cell_yaml): lattice = None - if 'lattice' in cell_yaml: - lattice = cell_yaml['lattice'] + if "lattice" in cell_yaml: + lattice = cell_yaml["lattice"] points = [] symbols = [] masses = [] - if 'points' in cell_yaml: - for x in cell_yaml['points']: - if 'coordinates' in x: - points.append(x['coordinates']) - if 'symbol' in x: - symbols.append(x['symbol']) - if 'mass' in x: - masses.append(x['mass']) + if "points" in cell_yaml: + for x in cell_yaml["points"]: + if "coordinates" in x: + points.append(x["coordinates"]) + if "symbol" in x: + symbols.append(x["symbol"]) + if "mass" in x: + masses.append(x["mass"]) # For version < 1.10.9 - elif 'atoms' in cell_yaml: - for x in cell_yaml['atoms']: - if 'coordinates' not in x and 'position' in x: - points.append(x['position']) - if 'symbol' in x: - symbols.append(x['symbol']) - if 'mass' in x: - masses.append(x['mass']) + elif "atoms" in cell_yaml: + for x in cell_yaml["atoms"]: + if "coordinates" not in x and "position" in x: + points.append(x["position"]) + if "symbol" in x: + symbols.append(x["symbol"]) + if "mass" in x: + masses.append(x["mass"]) return self._get_cell(lattice, points, symbols, masses=masses) def _get_cell(self, lattice, points, symbols, masses=None): @@ -548,98 +583,106 @@ class PhonopyYaml(object): _masses = None if _lattice and _points and _symbols: - return PhonopyAtoms(symbols=_symbols, - cell=_lattice, - masses=_masses, - scaled_positions=_points) + return PhonopyAtoms( + symbols=_symbols, + cell=_lattice, + masses=_masses, + scaled_positions=_points, + ) else: return None def _parse_force_constants(self): - if 'force_constants' in self._yaml: - shape = tuple(self._yaml['force_constants']['shape']) + (3, 3) - fc = np.reshape(self._yaml['force_constants']['elements'], shape) - self.force_constants = np.array(fc, dtype='double', order='C') + if "force_constants" in self._yaml: + shape = tuple(self._yaml["force_constants"]["shape"]) + (3, 3) + fc = np.reshape(self._yaml["force_constants"]["elements"], shape) + self.force_constants = np.array(fc, dtype="double", order="C") def _parse_dataset(self): self.dataset = self._get_dataset(self.supercell) def _get_dataset(self, supercell): dataset = None - if 'displacements' in self._yaml: + if "displacements" in self._yaml: if supercell is not None: natom = len(supercell) else: natom = None - disp = self._yaml['displacements'][0] + disp = self._yaml["displacements"][0] if type(disp) is dict: # type1 dataset = self._parse_force_sets_type1(natom=natom) elif type(disp) is list: # type2 - if 'displacement' in disp[0]: + if "displacement" in disp[0]: dataset = self._parse_force_sets_type2() return dataset def _parse_force_sets_type1(self, natom=None): with_forces = False - if 'forces' in self._yaml['displacements'][0]: + if "forces" in self._yaml["displacements"][0]: with_forces = True - dataset = {'natom': len(self._yaml['displacements'][0]['forces'])} + dataset = {"natom": len(self._yaml["displacements"][0]["forces"])} elif natom is not None: - dataset = {'natom': natom} - elif 'natom' in self._yaml: - dataset = {'natom': self._yaml['natom']} + dataset = {"natom": natom} + elif "natom" in self._yaml: + dataset = {"natom": self._yaml["natom"]} else: - raise RuntimeError( - "Number of atoms in supercell could not be found.") + raise RuntimeError("Number of atoms in supercell could not be found.") first_atoms = [] - for d in self._yaml['displacements']: + for d in self._yaml["displacements"]: data = { - 'number': d['atom'] - 1, - 'displacement': np.array(d['displacement'], dtype='double')} + "number": d["atom"] - 1, + "displacement": np.array(d["displacement"], dtype="double"), + } if with_forces: - data['forces'] = np.array(d['forces'], - dtype='double', order='C') + data["forces"] = np.array(d["forces"], dtype="double", order="C") first_atoms.append(data) - dataset['first_atoms'] = first_atoms + dataset["first_atoms"] = first_atoms return dataset def _parse_force_sets_type2(self): - nsets = len(self._yaml['displacements']) - natom = len(self._yaml['displacements'][0]) - if 'force' in self._yaml['displacements'][0][0]: + nsets = len(self._yaml["displacements"]) + natom = len(self._yaml["displacements"][0]) + if "force" in self._yaml["displacements"][0][0]: with_forces = True - forces = np.zeros((nsets, natom, 3), dtype='double', order='C') + forces = np.zeros((nsets, natom, 3), dtype="double", order="C") else: with_forces = False - displacements = np.zeros((nsets, natom, 3), dtype='double', order='C') - for i, dfset in enumerate(self._yaml['displacements']): + displacements = np.zeros((nsets, natom, 3), dtype="double", order="C") + for i, dfset in enumerate(self._yaml["displacements"]): for j, df in enumerate(dfset): if with_forces: - forces[i, j] = df['force'] - displacements[i, j] = df['displacement'] + forces[i, j] = df["force"] + displacements[i, j] = df["displacement"] if with_forces: - return {'forces': forces, 'displacements': displacements} + return {"forces": forces, "displacements": displacements} else: - return {'displacements': displacements} + return {"displacements": displacements} def _parse_nac_params(self): nac_params = {} - if 'born_effective_charge' in self._yaml: - nac_params['born'] = np.array(self._yaml['born_effective_charge'], - dtype='double', order='C') - if 'dielectric_constant' in self._yaml: - nac_params['dielectric'] = np.array( - self._yaml['dielectric_constant'], dtype='double', order='C') - if (self.command_name in self._yaml and - 'nac_unit_conversion_factor' in self._yaml[self.command_name]): - nac_params['factor'] = self._yaml[self.command_name][ - 'nac_unit_conversion_factor'] - if 'born' in nac_params and 'dielectric' in nac_params: + if "born_effective_charge" in self._yaml: + nac_params["born"] = np.array( + self._yaml["born_effective_charge"], dtype="double", order="C" + ) + if "dielectric_constant" in self._yaml: + nac_params["dielectric"] = np.array( + self._yaml["dielectric_constant"], dtype="double", order="C" + ) + if ( + self.command_name in self._yaml + and "nac_unit_conversion_factor" in self._yaml[self.command_name] + ): + nac_params["factor"] = self._yaml[self.command_name][ + "nac_unit_conversion_factor" + ] + if "born" in nac_params and "dielectric" in nac_params: self.nac_params = nac_params def _parse_calculator(self): - if (self.command_name in self._yaml and - 'calculator' in self._yaml[self.command_name]): - self.calculator = self._yaml[self.command_name]['calculator'] + if ( + self.command_name in self._yaml + and "calculator" in self._yaml[self.command_name] + ): + self.calculator = self._yaml[self.command_name]["calculator"] diff --git a/phonopy/interface/qe.py b/phonopy/interface/qe.py index f8edd819..10ccf450 100644 --- a/phonopy/interface/qe.py +++ b/phonopy/interface/qe.py @@ -1,3 +1,4 @@ +"""QE calculator interface.""" # Copyright (C) 2014 Atsushi Togo # All rights reserved. # @@ -33,41 +34,43 @@ # POSSIBILITY OF SUCH DAMAGE. import sys -import numpy as np from collections import OrderedDict -from phonopy.file_IO import (iter_collect_forces, - write_force_constants_to_hdf5, - write_FORCE_CONSTANTS) +import numpy as np + +from phonopy.file_IO import ( + iter_collect_forces, + write_FORCE_CONSTANTS, + write_force_constants_to_hdf5, +) +from phonopy.harmonic.force_constants import distribute_force_constants_by_translations from phonopy.interface.vasp import ( - get_scaled_positions_lines, check_forces, get_drift_forces) -from phonopy.units import Bohr + check_forces, + get_drift_forces, + get_scaled_positions_lines, +) from phonopy.structure.atoms import PhonopyAtoms as Atoms from phonopy.structure.atoms import symbol_map -from phonopy.structure.cells import get_supercell, get_primitive -from phonopy.harmonic.force_constants import ( - distribute_force_constants_by_translations) +from phonopy.structure.cells import get_primitive, get_supercell +from phonopy.units import Bohr -def parse_set_of_forces(num_atoms, - forces_filenames, - verbose=True): - hook = 'Forces acting on atoms' +def parse_set_of_forces(num_atoms, forces_filenames, verbose=True): + """Parse forces from output files.""" + hook = "Forces acting on atoms" is_parsed = True force_sets = [] for i, filename in enumerate(forces_filenames): if verbose: sys.stdout.write("%d. " % (i + 1)) - pwscf_forces = iter_collect_forces(filename, - num_atoms, - hook, - [6, 7, 8], - word='force') + pwscf_forces = iter_collect_forces( + filename, num_atoms, hook, [6, 7, 8], word="force" + ) if check_forces(pwscf_forces, num_atoms, filename, verbose=verbose): - drift_force = get_drift_forces(pwscf_forces, - filename=filename, - verbose=verbose) + drift_force = get_drift_forces( + pwscf_forces, filename=filename, verbose=verbose + ) force_sets.append(np.array(pwscf_forces) - drift_force) else: is_parsed = False @@ -79,15 +82,16 @@ def parse_set_of_forces(num_atoms, def read_pwscf(filename): + """Read crystal structure.""" with open(filename) as f: pwscf_in = PwscfIn(f.readlines()) tags = pwscf_in.get_tags() - lattice = tags['cell_parameters'] - positions = [pos[1] for pos in tags['atomic_positions']] - species = [pos[0] for pos in tags['atomic_positions']] + lattice = tags["cell_parameters"] + positions = [pos[1] for pos in tags["atomic_positions"]] + species = [pos[0] for pos in tags["atomic_positions"]] mass_map = {} pp_map = {} - for vals in tags['atomic_species']: + for vals in tags["atomic_species"]: mass_map[vals[0]] = vals[1] pp_map[vals[0]] = vals[2] masses = [mass_map[x] for x in species] @@ -122,18 +126,15 @@ def read_pwscf(filename): if n < 1: numbers[i] = available_numbers[-n] - cell = Atoms(numbers=numbers, - masses=masses, - cell=lattice, - scaled_positions=positions) + cell = Atoms( + numbers=numbers, masses=masses, cell=lattice, scaled_positions=positions + ) else: - cell = Atoms(numbers=numbers, - cell=lattice, - scaled_positions=positions) + cell = Atoms(numbers=numbers, cell=lattice, scaled_positions=positions) unique_symbols = [] pp_filenames = {} - for i, symbol in enumerate(cell.get_chemical_symbols()): + for i, symbol in enumerate(cell.symbols): if symbol not in unique_symbols: unique_symbols.append(symbol) pp_filenames[symbol] = pp_all_filenames[i] @@ -142,28 +143,34 @@ def read_pwscf(filename): def write_pwscf(filename, cell, pp_filenames): - f = open(filename, 'w') + """Write cell to file.""" + f = open(filename, "w") f.write(get_pwscf_structure(cell, pp_filenames=pp_filenames)) -def write_supercells_with_displacements(supercell, - cells_with_displacements, - ids, - pp_filenames, - pre_filename="supercell", - width=3): +def write_supercells_with_displacements( + supercell, + cells_with_displacements, + ids, + pp_filenames, + pre_filename="supercell", + width=3, +): + """Write supercells with displacements to files.""" write_pwscf("%s.in" % pre_filename, supercell, pp_filenames) for i, cell in zip(ids, cells_with_displacements): filename = "{pre_filename}-{0:0{width}}.in".format( - i, pre_filename=pre_filename, width=width) + i, pre_filename=pre_filename, width=width + ) write_pwscf(filename, cell, pp_filenames) def get_pwscf_structure(cell, pp_filenames=None): - lattice = cell.get_cell() - positions = cell.get_scaled_positions() - masses = cell.get_masses() - chemical_symbols = cell.get_chemical_symbols() + """Return QE structure in text.""" + lattice = cell.cell + positions = cell.scaled_positions + masses = cell.masses + chemical_symbols = cell.symbols unique_symbols = [] atomic_species = [] for symbol, m in zip(chemical_symbols, masses): @@ -172,8 +179,10 @@ def get_pwscf_structure(cell, pp_filenames=None): atomic_species.append((symbol, m)) lines = "" - lines += ("! ibrav = 0, nat = %d, ntyp = %d\n" % - (len(positions), len(unique_symbols))) + lines += "! ibrav = 0, nat = %d, ntyp = %d\n" % ( + len(positions), + len(unique_symbols), + ) lines += "CELL_PARAMETERS bohr\n" lines += ((" %21.16f" * 3 + "\n") * 3) % tuple(lattice.ravel()) lines += "ATOMIC_SPECIES\n" @@ -181,12 +190,11 @@ def get_pwscf_structure(cell, pp_filenames=None): if pp_filenames is None: lines += " %2s %10.5f %s_PP_filename\n" % (symbol, mass, symbol) else: - lines += " %2s %10.5f %s\n" % (symbol, mass, - pp_filenames[symbol]) + lines += " %2s %10.5f %s\n" % (symbol, mass, pp_filenames[symbol]) lines += "ATOMIC_POSITIONS crystal\n" - for i, (symbol, pos_line) in enumerate(zip( - chemical_symbols, - get_scaled_positions_lines(positions).split('\n'))): + for i, (symbol, pos_line) in enumerate( + zip(chemical_symbols, get_scaled_positions_lines(positions).split("\n")) + ): lines += (" %2s " % symbol) + pos_line if i < len(chemical_symbols) - 1: lines += "\n" @@ -194,23 +202,30 @@ def get_pwscf_structure(cell, pp_filenames=None): return lines -class PwscfIn(object): +class PwscfIn: + """Class to create QE input file.""" + _set_methods = OrderedDict( - [('ibrav', '_set_ibrav'), - ('celldm(1)', '_set_celldm1'), - ('nat', '_set_nat'), - ('ntyp', '_set_ntyp'), - ('atomic_species', '_set_atom_types'), - ('atomic_positions', '_set_positions'), - ('cell_parameters', '_set_lattice')]) + [ + ("ibrav", "_set_ibrav"), + ("celldm(1)", "_set_celldm1"), + ("nat", "_set_nat"), + ("ntyp", "_set_ntyp"), + ("atomic_species", "_set_atom_types"), + ("atomic_positions", "_set_positions"), + ("cell_parameters", "_set_lattice"), + ] + ) def __init__(self, lines): + """Init method.""" self._tags = {} self._current_tag_name = None self._values = None self._collect(lines) def get_tags(self): + """Return tags.""" return self._tags def _collect(self, lines): @@ -218,32 +233,36 @@ class PwscfIn(object): tag_name = None for line in lines: - _line = line.split('!')[0] - if ('atomic_positions' in _line.lower() or - 'cell_parameters' in _line.lower()): + _line = line.split("!")[0] + if ( + "atomic_positions" in _line.lower() + or "cell_parameters" in _line.lower() + ): if len(_line.split()) == 1: raise RuntimeError( - "A unit has to be specified for %s." % _line.strip()) + "A unit has to be specified for %s." % _line.strip() + ) else: words = _line.split()[:2] - elif 'atomic_species' in _line.lower(): + elif "atomic_species" in _line.lower(): words = _line.split() else: # other tag names and values - line_replaced = _line.replace('=', ' ').replace(',', ' ') + line_replaced = _line.replace("=", " ").replace(",", " ") words = line_replaced.split() for val in words: if val.lower() in self._set_methods: # tag name tag_name = val.lower() - elements[tag_name] = [val, ] + elements[tag_name] = [ + val, + ] elif tag_name is not None: # Ensure some tag name is set. elements[tag_name].append(val) # Check if some necessary tag_names exist in elements keys. - for tag_name in ['ibrav', 'nat', 'ntyp']: + for tag_name in ["ibrav", "nat", "ntyp"]: if tag_name not in elements: - raise RuntimeError( - "%s is not found in the input file." % tag_name) + raise RuntimeError("%s is not found in the input file." % tag_name) # Set values in self._tags[tag_name] for tag_name in self._set_methods: @@ -256,19 +275,18 @@ class PwscfIn(object): def _set_ibrav(self): ibrav = int(self._values[0]) if ibrav != 0: - raise RuntimeError("Only %s = 0 is supported." - % self._current_tag_name) + raise RuntimeError("Only %s = 0 is supported." % self._current_tag_name) - self._tags['ibrav'] = ibrav + self._tags["ibrav"] = ibrav def _set_celldm1(self): - self._tags['celldm(1)'] = float(self._values[0]) + self._tags["celldm(1)"] = float(self._values[0]) def _set_nat(self): - self._tags['nat'] = int(self._values[0]) + self._tags["nat"] = int(self._values[0]) def _set_ntyp(self): - self._tags['ntyp'] = int(self._values[0]) + self._tags["ntyp"] = int(self._values[0]) def _set_lattice(self): """Calculate and set lattice parameters. @@ -276,35 +294,33 @@ class PwscfIn(object): Invoked by CELL_PARAMETERS tag_name. """ - unit = self._values[0].lower() - if unit == 'alat': - if not self._tags['celldm(1)']: - raise RuntimeError( - "celldm(1) has to be specified when using alat.") + if unit == "alat": + if not self._tags["celldm(1)"]: + raise RuntimeError("celldm(1) has to be specified when using alat.") else: - factor = self._tags['celldm(1)'] # in Bohr - elif 'angstrom' in unit: + factor = self._tags["celldm(1)"] # in Bohr + elif "angstrom" in unit: factor = 1.0 / Bohr - elif 'bohr' in unit: + elif "bohr" in unit: factor = 1.0 else: - raise RuntimeError( - "As a unit, alat, angstrom, and bohr can be only used.") + raise RuntimeError("As a unit, alat, angstrom, and bohr can be only used.") if len(self._values[1:]) < 9: raise RuntimeError("%s is wrongly set." % self._current_tag_name) lattice = np.reshape([float(x) for x in self._values[1:10]], (3, 3)) - self._tags['cell_parameters'] = lattice * factor + self._tags["cell_parameters"] = lattice * factor def _set_positions(self): unit = self._values[0].lower() - if 'crystal' not in unit: - raise RuntimeError("Only ATOMIC_POSITIONS format with " - "crystal coordinates is supported.") + if "crystal" not in unit: + raise RuntimeError( + "Only ATOMIC_POSITIONS format with " "crystal coordinates is supported." + ) - natom = self._tags['nat'] + natom = self._tags["nat"] pos_vals = self._values[1:] if len(pos_vals) < natom * 4: raise RuntimeError("ATOMIC_POSITIONS is wrongly set.") @@ -312,29 +328,34 @@ class PwscfIn(object): positions = [] for i in range(natom): positions.append( - [pos_vals[i * 4], - [float(x) for x in pos_vals[i * 4 + 1:i * 4 + 4]]]) + [pos_vals[i * 4], [float(x) for x in pos_vals[i * 4 + 1 : i * 4 + 4]]] + ) - self._tags['atomic_positions'] = positions + self._tags["atomic_positions"] = positions def _set_atom_types(self): - num_types = self._tags['ntyp'] + num_types = self._tags["ntyp"] if len(self._values) < num_types * 3: raise RuntimeError("%s is wrongly set." % self._current_tag_name) species = [] for i in range(num_types): - species.append([self._values[i * 3], - float(self._values[i * 3 + 1]), - self._values[i * 3 + 2]]) + species.append( + [ + self._values[i * 3], + float(self._values[i * 3 + 1]), + self._values[i * 3 + 2], + ] + ) - self._tags['atomic_species'] = species + self._tags["atomic_species"] = species -class PH_Q2R(object): - """Parse QE/q2r output and create supercell force constants array - that is readable by phonopy. A simple usage is as follows: +class PH_Q2R: + """Parse QE/q2r output and create supercell force constants array. + + A simple usage is as follows: --------- #!/usr/bin/env python @@ -397,6 +418,7 @@ class PH_Q2R(object): """ def __init__(self, filename, symprec=1e-5): + """Init method.""" self.fc = None self.dimension = None self.epsilon = None @@ -407,7 +429,7 @@ class PH_Q2R(object): self._filename = filename def run(self, cell, is_full_fc=False, parse_fc=True): - """Make supercell force constants readable for phonopy + """Make supercell force constants readable for phonopy. Note ---- @@ -427,28 +449,26 @@ class PH_Q2R(object): False may be used when expected to parse only epsilon and born. """ - with open(self._filename) as f: fc_dct = self._parse_q2r(f) - self.dimension = fc_dct['dimension'] - self.epsilon = fc_dct['dielectric'] - self.borns = fc_dct['born'] + self.dimension = fc_dct["dimension"] + self.epsilon = fc_dct["dielectric"] + self.borns = fc_dct["born"] if parse_fc: - (self.fc, - self.primitive, - self.supercell) = self._arrange_supercell_fc( - cell, fc_dct['fc'], is_full_fc=is_full_fc) + (self.fc, self.primitive, self.supercell) = self._arrange_supercell_fc( + cell, fc_dct["fc"], is_full_fc=is_full_fc + ) - def write_force_constants(self, fc_format='hdf5'): + def write_force_constants(self, fc_format="hdf5"): + """Write force constatns to file in hdf5.""" if self.fc is not None: - if fc_format == 'hdf5': - p2s_map = self.primitive.get_primitive_to_supercell_map() - write_force_constants_to_hdf5(self.fc, p2s_map=p2s_map) + if fc_format == "hdf5": + write_force_constants_to_hdf5(self.fc, p2s_map=self.primitive.p2s_map) else: write_FORCE_CONSTANTS(self.fc) def _parse_q2r(self, f): - """Parse q2r output file + """Parse q2r output file. The format of q2r output is described at the mailing list below: http://www.democritos.it/pipermail/pw_forum/2005-April/002408.html @@ -457,12 +477,13 @@ class PH_Q2R(object): https://www.mail-archive.com/pw_forum@pwscf.org/msg24388.html """ - natom, dim, epsilon, borns = self._parse_parameters(f) - fc_dct = {'fc': self._parse_fc(f, natom, dim), - 'dimension': dim, - 'dielectric': epsilon, - 'born': borns} + fc_dct = { + "fc": self._parse_fc(f, natom, dim), + "dimension": dim, + "dielectric": epsilon, + "born": borns, + } return fc_dct def _parse_parameters(self, f): @@ -474,19 +495,19 @@ class PH_Q2R(object): for i in range(ntype + natom): line = f.readline() line = f.readline() - if line.strip() == 'T': + if line.strip() == "T": epsilon, borns = self._parse_born(f, natom) else: epsilon = None borns = None line = f.readline() - dim = np.array([int(x) for x in line.split()], dtype='intc') + dim = np.array([int(x) for x in line.split()], dtype="intc") return natom, dim, epsilon, borns def _parse_born(self, f, natom): - epsilon = np.zeros((3, 3), dtype='double', order='C') - borns = np.zeros((natom, 3, 3), dtype='double', order='C') + epsilon = np.zeros((3, 3), dtype="double", order="C") + borns = np.zeros((natom, 3, 3), dtype="double", order="C") for i in range(3): line = f.readline() epsilon[i, :] = [float(x) for x in line.split()] @@ -498,14 +519,13 @@ class PH_Q2R(object): return epsilon, borns def _parse_fc(self, f, natom, dim): - """Parse force constants part + """Parse force constants part. Physical unit of force cosntants in the file is Ry/au^2. """ - ndim = np.prod(dim) - fc = np.zeros((natom, natom * ndim, 3, 3), dtype='double', order='C') + fc = np.zeros((natom, natom * ndim, 3, 3), dtype="double", order="C") for k, l, i, j in np.ndindex((3, 3, natom, natom)): line = f.readline() for i_dim in range(ndim): @@ -525,22 +545,20 @@ class PH_Q2R(object): assert (np.abs(diff) < 1e-8).all() assert scell.get_number_of_atoms() == len(q2r_spos) - site_map = self._get_site_mapping(scell.get_scaled_positions(), - q2r_spos, - scell.get_cell()) + site_map = self._get_site_mapping( + scell.get_scaled_positions(), q2r_spos, scell.get_cell() + ) natom = pcell.get_number_of_atoms() ndim = np.prod(dim) natom_s = natom * ndim if is_full_fc: - fc = np.zeros((natom_s, natom_s, 3, 3), dtype='double', order='C') + fc = np.zeros((natom_s, natom_s, 3, 3), dtype="double", order="C") p2s = pcell.get_primitive_to_supercell_map() fc[p2s, :] = q2r_fc[:, site_map] - distribute_force_constants_by_translations(fc, - pcell, - scell) + distribute_force_constants_by_translations(fc, pcell, scell) else: - fc = np.zeros((natom, natom_s, 3, 3), dtype='double', order='C') + fc = np.zeros((natom, natom_s, 3, 3), dtype="double", order="C") fc[:, :] = q2r_fc[:, site_map] return fc, pcell, scell @@ -549,10 +567,10 @@ class PH_Q2R(object): dim = self.dimension natom = cell.get_number_of_atoms() ndim = np.prod(dim) - spos = np.zeros((natom * np.prod(dim), 3), dtype='double', order='C') + spos = np.zeros((natom * np.prod(dim), 3), dtype="double", order="C") trans = [x[::-1] for x in np.ndindex(tuple(dim[::-1]))] for i, p in enumerate(cell.get_scaled_positions()): - spos[i * ndim:(i + 1) * ndim] = (trans + p) / dim + spos[i * ndim : (i + 1) * ndim] = (trans + p) / dim return spos def _get_site_mapping(self, spos, q2r_spos, lattice): diff --git a/phonopy/interface/siesta.py b/phonopy/interface/siesta.py index 78d6fb03..a0e33782 100644 --- a/phonopy/interface/siesta.py +++ b/phonopy/interface/siesta.py @@ -1,3 +1,4 @@ +"""SIESTA calculator interface.""" # Copyright (C) 2015 Henrique Pereira Coutada Miranda # All rights reserved. # @@ -32,32 +33,32 @@ # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. -import sys -import numpy as np import re +import sys + +import numpy as np from phonopy.file_IO import iter_collect_forces from phonopy.interface.vasp import check_forces, get_drift_forces -from phonopy.units import Bohr from phonopy.structure.atoms import PhonopyAtoms as Atoms +from phonopy.units import Bohr def parse_set_of_forces(num_atoms, forces_filenames, verbose=True): - hook = '' # Just for skipping the first line + """Parse forces from output files.""" + hook = "" # Just for skipping the first line is_parsed = True force_sets = [] for i, filename in enumerate(forces_filenames): if verbose: sys.stdout.write("%d. " % (i + 1)) - siesta_forces = iter_collect_forces(filename, - num_atoms, - hook, - [1, 2, 3], - word='') + siesta_forces = iter_collect_forces( + filename, num_atoms, hook, [1, 2, 3], word="" + ) if check_forces(siesta_forces, num_atoms, filename, verbose=verbose): - drift_force = get_drift_forces(siesta_forces, - filename=filename, - verbose=verbose) + drift_force = get_drift_forces( + siesta_forces, filename=filename, verbose=verbose + ) force_sets.append(np.array(siesta_forces) - drift_force) else: is_parsed = False @@ -69,6 +70,7 @@ def parse_set_of_forces(num_atoms, forces_filenames, verbose=True): def read_siesta(filename): + """Read crystal structure.""" siesta_in = SiestaIn(open(filename).read()) numbers = siesta_in._tags["atomicnumbers"] alat = siesta_in._tags["latticeconstant"] @@ -87,32 +89,35 @@ def read_siesta(filename): elif coordformat == "notscaledcartesianbohr" or coordformat == "bohr": cell.set_positions(np.array(positions)) else: - print("The format %s for the AtomicCoordinatesFormat is not " - "implemented." % coordformat) + print( + "The format %s for the AtomicCoordinatesFormat is not " + "implemented." % coordformat + ) sys.exit(1) return cell, atypes def write_siesta(filename, cell, atypes): - with open(filename, 'w') as w: + """Write cell to file.""" + with open(filename, "w") as w: w.write(get_siesta_structure(cell, atypes)) -def write_supercells_with_displacements(supercell, - cells_with_displacements, - ids, - atypes, - pre_filename="supercell", - width=3): +def write_supercells_with_displacements( + supercell, cells_with_displacements, ids, atypes, pre_filename="supercell", width=3 +): + """Write supercells with displacements to files.""" write_siesta("%s.fdf" % pre_filename, supercell, atypes) for i, cell in zip(ids, cells_with_displacements): filename = "{pre_filename}-{0:0{width}}.fdf".format( - i, pre_filename=pre_filename, width=width) + i, pre_filename=pre_filename, width=width + ) write_siesta(filename, cell, atypes) -def get_siesta_structure(cell,atypes): +def get_siesta_structure(cell, atypes): + """Return SIESTA structure in text.""" lattice = cell.get_cell() positions = cell.get_scaled_positions() chemical_symbols = cell.get_chemical_symbols() @@ -131,100 +136,119 @@ def get_siesta_structure(cell,atypes): lines += "%block AtomicCoordinatesAndAtomicSpecies\n" for pos, i in zip(positions, chemical_symbols): - lines += ("%21.16lf"*3+" %d\n") % tuple(pos.tolist()+[atypes[i]]) + lines += ("%21.16lf" * 3 + " %d\n") % tuple(pos.tolist() + [atypes[i]]) lines += "%endblock AtomicCoordinatesAndAtomicSpecies\n" return lines -class SiestaIn(object): - _num_regex = '([+-]?\d+(?:\.\d*)?(?:[eE][-+]?\d+)?)' - _tags = { "latticeconstant": 1.0, - "latticeconstantunit": None, - "chemicalspecieslabel": None, - "atomiccoordinatesformat": None, - "atomicnumbers": None, - "atomicspecies": None, - "atomiccoordinates": None } +class SiestaIn: + """Class to create SIESTA input file.""" + + _num_regex = r"([+-]?\d+(?:\.\d*)?(?:[eE][-+]?\d+)?)" + _tags = { + "latticeconstant": 1.0, + "latticeconstantunit": None, + "chemicalspecieslabel": None, + "atomiccoordinatesformat": None, + "atomicnumbers": None, + "atomicspecies": None, + "atomiccoordinates": None, + } def __init__(self, lines): + """Init method.""" self._collect(lines) def _collect(self, lines): - """ This routine reads the following from the Siesta file: - - atomic positions - - cell_parameters - - atomic_species + """Collect values. + + This routine reads the following from the Siesta file: + - atomic positions + - cell_parameters + - atomic_species + """ for tag, value, unit in re.findall( - r'([\.A-Za-z]+)\s+%s\s+([A-Za-z]+)?' % - self._num_regex, lines): + r"([\.A-Za-z]+)\s+%s\s+([A-Za-z]+)?" % self._num_regex, lines + ): tag = tag.lower() unit = unit.lower() if tag == "latticeconstant": - self._tags['latticeconstantunit'] = unit.capitalize() - if unit == 'ang': + self._tags["latticeconstantunit"] = unit.capitalize() + if unit == "ang": self._tags[tag] = float(value) / Bohr - elif unit == 'bohr': + elif unit == "bohr": self._tags[tag] = float(value) else: - raise ValueError( - 'Unknown LatticeConstant unit: {}'.format(unit)) + raise ValueError("Unknown LatticeConstant unit: {}".format(unit)) - for tag, value in re.findall(r'([\.A-Za-z]+)[ \t]+([a-zA-Z]+)', lines): - tag = tag.replace('_', '').lower() + for tag, value in re.findall(r"([\.A-Za-z]+)[ \t]+([a-zA-Z]+)", lines): + tag = tag.replace("_", "").lower() if tag == "atomiccoordinatesformat": self._tags[tag] = value.strip().lower() # check if the necessary tags are present - self.check_present('atomiccoordinatesformat') - acell = self._tags['latticeconstant'] + self._check_present("atomiccoordinatesformat") + acell = self._tags["latticeconstant"] # capture the blocks blocks = re.findall( - r'%block\s+([A-Za-z_]+)\s*\n((?:.+\n)+?(?=(?:\s+)?%endblock))', - lines, re.MULTILINE) + r"%block\s+([A-Za-z_]+)\s*\n((?:.+\n)+?(?=(?:\s+)?%endblock))", + lines, + re.MULTILINE, + ) for tag, block in blocks: - tag = tag.replace('_','').lower() + tag = tag.replace("_", "").lower() if tag == "chemicalspecieslabel": - block_array = block.split('\n')[:-1] + block_array = block.split("\n")[:-1] self._tags["atomicnumbers"] = dict( - [map(int, species.split()[:2]) for species in block_array]) + [map(int, species.split()[:2]) for species in block_array] + ) self._tags[tag] = dict( - [(lambda x: (x[2], int(x[0])))(species.split()) - for species in block_array]) + [ + (lambda x: (x[2], int(x[0])))(species.split()) + for species in block_array + ] + ) elif tag == "latticevectors": - self._tags[tag] = [[float(v)*acell for v in vector.split()] - for vector in block.split('\n')[:3]] + self._tags[tag] = [ + [float(v) * acell for v in vector.split()] + for vector in block.split("\n")[:3] + ] elif tag == "atomiccoordinatesandatomicspecies": - block_array = block.split('\n')[:-1] + block_array = block.split("\n")[:-1] self._tags["atomiccoordinates"] = [ - [float(x) for x in atom.split()[:3]] for atom in block_array] - self._tags["atomicspecies"] = [int(atom.split()[3]) - for atom in block_array] + [float(x) for x in atom.split()[:3]] for atom in block_array + ] + self._tags["atomicspecies"] = [ + int(atom.split()[3]) for atom in block_array + ] # check if the block are present - self.check_present("atomicspecies") - self.check_present("atomiccoordinates") - self.check_present("latticevectors") - self.check_present("chemicalspecieslabel") + self._check_present("atomicspecies") + self._check_present("atomiccoordinates") + self._check_present("latticevectors") + self._check_present("chemicalspecieslabel") # translate the atomicspecies to atomic numbers self._tags["atomicnumbers"] = [ - self._tags["atomicnumbers"][atype] - for atype in self._tags["atomicspecies"]] + self._tags["atomicnumbers"][atype] for atype in self._tags["atomicspecies"] + ] - def check_present(self, tag): + def _check_present(self, tag): if not self._tags[tag]: print("%s not present" % tag) sys.exit(1) def __str__(self): + """Return tags.""" return self._tags -if __name__ == '__main__': +if __name__ == "__main__": from phonopy.structure.symmetry import Symmetry + cell, atypes = read_siesta(sys.argv[1]) symmetry = Symmetry(cell) print("# %s" % symmetry.get_international_table()) diff --git a/phonopy/interface/turbomole.py b/phonopy/interface/turbomole.py index b2a7f889..5fce605d 100644 --- a/phonopy/interface/turbomole.py +++ b/phonopy/interface/turbomole.py @@ -1,3 +1,4 @@ +"""CRYSTAL calculator interface.""" # Copyright (C) 2019 Antti J. Karttunen (antti.j.karttunen@iki.fi) # All rights reserved. # @@ -32,36 +33,36 @@ # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. -import sys import os +import sys + import numpy as np from phonopy.interface.vasp import check_forces, get_drift_forces from phonopy.structure.atoms import PhonopyAtoms as Atoms -def parse_set_of_forces(num_atoms, - forces_filenames, - verbose=True): +def parse_set_of_forces(num_atoms, forces_filenames, verbose=True): + """Parse forces from output files.""" # Filenames = subdirectories supercell-001, supercell-002, ... force_sets = [] for i, filename in enumerate(forces_filenames): if verbose: sys.stdout.write("%d. " % (i + 1)) - f_gradient = open(os.path.join(filename, 'gradient')) + f_gradient = open(os.path.join(filename, "gradient")) lines = f_gradient.readlines() f_gradient.close() # Structure of the gradient file: - #$grad cartesian gradients + # $grad cartesian gradients # cycle = 1 SCF energy = -578.5931883878 |dE/dxyz| = 0.000007 # coordinates (num_atoms lines) # gradients (num_atoms lines) - #$end + # $end turbomole_forces = [] for line in lines[2 + num_atoms : 2 + 2 * num_atoms]: # Replace D with E in double precision floats - turbomole_forces.append([float(x.replace('D', 'E')) for x in line.split()]) + turbomole_forces.append([float(x.replace("D", "E")) for x in line.split()]) # Change from gradient to force by inverting the sign # Units: hartree / Bohr @@ -69,9 +70,9 @@ def parse_set_of_forces(num_atoms, if check_forces(turbomole_forces, num_atoms, filename, verbose=verbose): is_parsed = True - drift_force = get_drift_forces(turbomole_forces, - filename=filename, - verbose=verbose) + drift_force = get_drift_forces( + turbomole_forces, filename=filename, verbose=verbose + ) force_sets.append(np.array(turbomole_forces) - drift_force) else: is_parsed = False @@ -83,138 +84,155 @@ def parse_set_of_forces(num_atoms, def read_turbomole(filename): + """Read crystal structure.""" # filename is typically "control" f_turbomole = open(filename) turbomole_in = TurbomoleIn(f_turbomole.readlines()) f_turbomole.close() tags = turbomole_in.get_tags() - cell = Atoms(cell=tags['lattice_vectors'], - symbols=tags['atomic_species'], - positions=tags['coordinates']) + cell = Atoms( + cell=tags["lattice_vectors"], + symbols=tags["atomic_species"], + positions=tags["coordinates"], + ) return cell def write_turbomole(filename, cell): + """Write cell to file.""" # Write geometry in a new directory # Check if directory exists (directory supercell will already exist for phono3py) if not os.path.exists(filename): os.mkdir(filename) # Create control file - lines = '$title ' + filename + '\n' - lines += '$symmetry c1\n' - lines += '$coord file=coord\n' - lines += '$periodic 3\n' - lines += '$kpoints\n' - lines += ' nkpoints KPOINTS_HERE\n' - lines += '$scfconv 10\n' - lines += '$lattice\n' + lines = "$title " + filename + "\n" + lines += "$symmetry c1\n" + lines += "$coord file=coord\n" + lines += "$periodic 3\n" + lines += "$kpoints\n" + lines += " nkpoints KPOINTS_HERE\n" + lines += "$scfconv 10\n" + lines += "$lattice\n" lattice = cell.get_cell() for lattvec in lattice: lines += ("%12.8f" * 3 + "\n") % tuple(lattvec) - lines += '$end\n' - f_control = open(os.path.join(filename, 'control'), 'w') + lines += "$end\n" + f_control = open(os.path.join(filename, "control"), "w") f_control.write(lines) f_control.close() # Create coord file symbols = cell.get_chemical_symbols() positions = cell.get_positions() - lines = '$coord\n' + lines = "$coord\n" for atom, pos in zip(symbols, positions): - lines += ("%16.12f"*3 + " %s\n") % (pos[0], pos[1], pos[2], atom.lower()) - lines += '$end\n' - f_coord = open(os.path.join(filename, 'coord'), 'w') + lines += ("%16.12f" * 3 + " %s\n") % (pos[0], pos[1], pos[2], atom.lower()) + lines += "$end\n" + f_coord = open(os.path.join(filename, "coord"), "w") f_coord.write(lines) f_coord.close() -def write_supercells_with_displacements(supercell, - cells_with_displacements, - ids, - pre_filename="supercell", - width=3): - +def write_supercells_with_displacements( + supercell, cells_with_displacements, ids, pre_filename="supercell", width=3 +): + """Write supercells with displacements to files.""" write_turbomole(pre_filename, supercell) for i, cell in zip(ids, cells_with_displacements): filename = "{pre_filename}-{0:0{width}}".format( - i, pre_filename=pre_filename, width=width) + i, pre_filename=pre_filename, width=width + ) write_turbomole(filename, cell) class TurbomoleIn: + """Class to create TURBOMOLE input file.""" + def __init__(self, lines): - self._tags = {'lattice_vectors': None, - 'atomic_species': None, - 'coordinates': None} + """Init method.""" + self._tags = { + "lattice_vectors": None, + "atomic_species": None, + "coordinates": None, + } self._values = None self._collect(lines) def get_tags(self): + """Return tags.""" return self._tags def _collect(self, lines): - # Reads TURBOMOLE control and coord files (lattice vectors, cartesian atomic positions). - l = 0 + # Reads TURBOMOLE control and coord files + # (lattice vectors, cartesian atomic positions). + ll = 0 lattvecs = [] aspecies = [] coords = [] - while l < len(lines): - line = lines[l] + while ll < len(lines): + line = lines[ll] # Look for lattice vectors # Only supports atomic units, $lattice angs not supported - if '$lattice' in line: + if "$lattice" in line: # 0.00000000000 5.17898186576 5.17898186576 - for lattvec in lines[l+1:l+4]: + for lattvec in lines[ll + 1 : ll + 4]: lattvecs.append([float(x) for x in lattvec.split()]) - l += 4 - # Look for Cartesian coordinates. They can be in another file or embedded in control: - #1) $coord file=coord - #2) $coord + ll += 4 + # Look for Cartesian coordinates. + # They can be in another file or embedded in control: + # 1) $coord file=coord + # 2) $coord # 2.58949092075 2.58949092075 2.58949092075 si - elif '$coord' in line: - if line.strip() == '$coord': + elif "$coord" in line: + if line.strip() == "$coord": # Embdedded coordinates. - l += 1 - while l < len(lines): - atom = lines[l].split() + ll += 1 + while ll < len(lines): + atom = lines[ll].split() if len(atom) == 4: coords.append([float(x) for x in atom[0:3]]) - aspecies.append(atom[3].title()) # Convert si to Si, c to C, etc. - l += 1 + aspecies.append( + atom[3].title() + ) # Convert si to Si, c to C, etc. + ll += 1 else: - # End of $coord, go back to the main while loop to interpret the current line + # End of $coord, go back to the main while loop to interpret + # the current line break - elif line.find('file=') > 6: + elif line.find("file=") > 6: # Cross-reference to another file - coordfile = line.split('=')[1].strip() + coordfile = line.split("=")[1].strip() f_coord = open(coordfile) for coordline in f_coord: # 2.58949092075 2.58949092075 2.58949092075 si atom = coordline.split() if len(atom) == 4: coords.append([float(x) for x in atom[0:3]]) - aspecies.append(atom[3].title()) # Convert si to Si, c to C, etc. + aspecies.append( + atom[3].title() + ) # Convert si to Si, c to C, etc. f_coord.close() - l += 1 + ll += 1 else: # $coordinateupdate or invalid $coord line - l += 1 + ll += 1 else: - l += 1 + ll += 1 if len(lattvecs) == 3 and len(aspecies) > 0 and len(aspecies) == len(coords): - self._tags['lattice_vectors'] = lattvecs - self._tags['atomic_species'] = aspecies - self._tags['coordinates'] = coords + self._tags["lattice_vectors"] = lattvecs + self._tags["atomic_species"] = aspecies + self._tags["coordinates"] = coords else: print("TURBOMOLE-interface: Error parsing TURBOMOLE output file") -if __name__ == '__main__': +if __name__ == "__main__": from phonopy.structure.symmetry import Symmetry + cell = read_turbomole(sys.argv[1]) symmetry = Symmetry(cell) print("# %s" % symmetry.get_international_table()) diff --git a/phonopy/interface/vasp.py b/phonopy/interface/vasp.py index 0f7ce2dd..1d83068f 100644 --- a/phonopy/interface/vasp.py +++ b/phonopy/interface/vasp.py @@ -1,4 +1,4 @@ -"""VASP interface.""" +"""VASP calculator interface.""" # Copyright (C) 2011 Atsushi Togo # All rights reserved. # @@ -34,29 +34,27 @@ # POSSIBILITY OF SUCH DAMAGE. import sys -try: - from StringIO import StringIO -except ImportError: - from io import StringIO -import io -import xml.parsers.expat +import warnings import xml.etree.cElementTree as etree +import xml.parsers.expat +from io import StringIO + import numpy as np -from phonopy.units import VaspToTHz -from phonopy.structure.atoms import symbol_map, atom_data, PhonopyAtoms + +from phonopy.file_IO import write_FORCE_CONSTANTS, write_force_constants_to_hdf5 +from phonopy.structure.atoms import PhonopyAtoms, atom_data, symbol_map from phonopy.structure.symmetry import elaborate_borns_and_epsilon -from phonopy.file_IO import (write_force_constants_to_hdf5, - write_FORCE_CONSTANTS) +from phonopy.units import VaspToTHz def check_forces(forces, num_atom, filename, verbose=True): """Check a set of forces and show message if it is wrong.""" if len(forces) != num_atom: if verbose: - stars = '*' * len(filename) + stars = "*" * len(filename) print("") print("***************%s***************" % stars) - print("***** Parsing \"%s\" failed. *****" % filename) + print('***** Parsing "%s" failed. *****' % filename) print("***************%s***************" % stars) return False else: @@ -69,10 +67,12 @@ def get_drift_forces(forces, filename=None, verbose=True): if verbose: if filename is None: - print("Drift force: %12.8f %12.8f %12.8f to be subtracted" - % tuple(drift_force)) + print( + "Drift force: %12.8f %12.8f %12.8f to be subtracted" + % tuple(drift_force) + ) else: - print("Drift force of \"%s\" to be subtracted" % filename) + print('Drift force of "%s" to be subtracted' % filename) print("%12.8f %12.8f %12.8f" % tuple(drift_force)) sys.stdout.flush() @@ -105,10 +105,7 @@ def sort_positions_by_symbols(symbols, positions): return counts_list, reduced_symbols, sorted_positions, perm -def parse_set_of_forces(num_atoms, - forces_filenames, - use_expat=True, - verbose=True): +def parse_set_of_forces(num_atoms, forces_filenames, use_expat=True, verbose=True): """Parse sets of forces of files.""" if verbose: sys.stdout.write("counter (file index): ") @@ -119,19 +116,19 @@ def parse_set_of_forces(num_atoms, force_files = forces_filenames for filename in force_files: - with io.open(filename, "rb") as fp: + with open(filename, "rb") as fp: if verbose: sys.stdout.write("%d " % (count + 1)) vasprun = Vasprun(fp, use_expat=use_expat) try: forces = vasprun.read_forces() - except (RuntimeError, - ValueError, - xml.parsers.expat.ExpatError) as err: - msg = ("Could not parse \"%s\". Probably this vasprun.xml " - "is broken or some value diverges. Check this " - "calculation carefully before sending questions to the " - "phonopy mailing list." % filename) + except (RuntimeError, ValueError, xml.parsers.expat.ExpatError) as err: + msg = ( + 'Could not parse "%s". Probably this vasprun.xml ' + "is broken or some value diverges. Check this " + "calculation carefully before sending questions to the " + "phonopy mailing list." % filename + ) raise RuntimeError(msg) from err force_sets.append(forces) count += 1 @@ -140,7 +137,7 @@ def parse_set_of_forces(num_atoms, is_parsed = False if verbose: - print('') + print("") if is_parsed: return force_sets @@ -153,15 +150,15 @@ def create_FORCE_CONSTANTS(filename, is_hdf5, log_level): force_constants, atom_types = parse_force_constants(filename) if force_constants is None: - print('') - print("\'%s\' dones not contain necessary information." % filename) + print("") + print("'%s' dones not contain necessary information." % filename) return 1 if is_hdf5: try: - import h5py + import h5py # noqa F401 except ImportError: - print('') + print("") print("You need to install python-h5py.") return 1 @@ -192,7 +189,7 @@ def parse_force_constants(filename): force constants and chemical elements """ - vasprun = Vasprun(io.open(filename, "rb")) + vasprun = Vasprun(open(filename, "rb")) return vasprun.read_force_constants() @@ -233,12 +230,11 @@ def _get_atoms_from_poscar(lines, symbols): expaned_symbols = _expand_symbols(num_atoms, symbols) - if lines[line_at][0].lower() == 's': + if lines[line_at][0].lower() == "s": line_at += 1 is_scaled = True - if (lines[line_at][0].lower() == 'c' or - lines[line_at][0].lower() == 'k'): + if lines[line_at][0].lower() == "c" or lines[line_at][0].lower() == "k": is_scaled = False line_at += 1 @@ -248,13 +244,11 @@ def _get_atoms_from_poscar(lines, symbols): positions.append([float(x) for x in lines[i].split()[:3]]) if is_scaled: - atoms = PhonopyAtoms(symbols=expaned_symbols, - cell=cell, - scaled_positions=positions) + atoms = PhonopyAtoms( + symbols=expaned_symbols, cell=cell, scaled_positions=positions + ) else: - atoms = PhonopyAtoms(symbols=expaned_symbols, - cell=cell, - positions=positions) + atoms = PhonopyAtoms(symbols=expaned_symbols, cell=cell, positions=positions) return atoms @@ -285,7 +279,7 @@ def _expand_symbols(num_atoms, symbols=None): expanded_symbols += [s] * num else: for i, num in enumerate(num_atoms): - expanded_symbols += [atom_data[i+1][1]] * num + expanded_symbols += [atom_data[i + 1][1]] * num return expanded_symbols @@ -307,17 +301,15 @@ def write_vasp(filename, cell, direct=True): """ lines = get_vasp_structure_lines(cell, direct=direct) - with open(filename, 'w') as w: + with open(filename, "w") as w: w.write("\n".join(lines)) def get_vasp_structure_lines(cell, direct=True, is_vasp5=True): """Generate POSCAR text lines as a list from PhonopyAtoms instance.""" - (num_atoms, - symbols, - scaled_positions, - sort_list) = sort_positions_by_symbols(cell.symbols, - cell.scaled_positions) + (num_atoms, symbols, scaled_positions, sort_list) = sort_positions_by_symbols( + cell.symbols, cell.scaled_positions + ) lines = [] if is_vasp5: lines.append("generated by phonopy") @@ -334,21 +326,20 @@ def get_vasp_structure_lines(cell, direct=True, is_vasp5=True): # VASP compiled on some system, ending by \n is necessary to read POSCAR # properly. - lines.append('') + lines.append("") return lines -def write_supercells_with_displacements(supercell, - cells_with_displacements, - ids, - pre_filename="POSCAR", - width=3): +def write_supercells_with_displacements( + supercell, cells_with_displacements, ids, pre_filename="POSCAR", width=3 +): """Write supercells with displacements to files.""" write_vasp("S%s" % pre_filename, supercell, direct=True) for i, cell in zip(ids, cells_with_displacements): filename = "{pre_filename}-{0:0{width}}".format( - i, pre_filename=pre_filename, width=width) + i, pre_filename=pre_filename, width=width + ) write_vasp(filename, cell, direct=True) @@ -387,12 +378,14 @@ def _argsort_stable(keys): # # Non-analytical term # -def get_born_vasprunxml(filename="vasprun.xml", - primitive_matrix=None, - supercell_matrix=None, - is_symmetry=True, - symmetrize_tensors=False, - symprec=1e-5): +def get_born_vasprunxml( + filename="vasprun.xml", + primitive_matrix=None, + supercell_matrix=None, + is_symmetry=True, + symmetrize_tensors=False, + symprec=1e-5, +): """Parse vasprun.xml to get NAC parameters. In phonopy, primitive cell is created through the path of @@ -405,16 +398,18 @@ def get_born_vasprunxml(filename="vasprun.xml", See elaborate_borns_and_epsilon. """ - with io.open(filename, "rb") as f: + with open(filename, "rb") as f: vasprun = VasprunxmlExpat(f) try: vasprun.parse() except xml.parsers.expat.ExpatError: raise xml.parsers.expat.ExpatError( - "Could not parse \"%s\". Please check the content." % filename) + 'Could not parse "%s". Please check the content.' % filename + ) except ValueError: raise ValueError( - "Could not parse \"%s\". Please check the content." % filename) + 'Could not parse "%s". Please check the content.' % filename + ) return elaborate_borns_and_epsilon( vasprun.cell, @@ -424,16 +419,19 @@ def get_born_vasprunxml(filename="vasprun.xml", supercell_matrix=supercell_matrix, is_symmetry=is_symmetry, symmetrize_tensors=symmetrize_tensors, - symprec=symprec) + symprec=symprec, + ) -def get_born_OUTCAR(poscar_filename="POSCAR", - outcar_filename=None, - primitive_matrix=None, - supercell_matrix=None, - is_symmetry=True, - symmetrize_tensors=False, - symprec=1e-5): +def get_born_OUTCAR( + poscar_filename="POSCAR", + outcar_filename=None, + primitive_matrix=None, + supercell_matrix=None, + is_symmetry=True, + symmetrize_tensors=False, + symprec=1e-5, +): """Parse OUTCAR to get NAC parameters. Returns @@ -459,7 +457,8 @@ def get_born_OUTCAR(poscar_filename="POSCAR", supercell_matrix=supercell_matrix, is_symmetry=is_symmetry, symmetrize_tensors=symmetrize_tensors, - symprec=symprec) + symprec=symprec, + ) def _read_born_and_epsilon_from_OUTCAR(filename): @@ -488,17 +487,14 @@ def _read_born_and_epsilon_from_OUTCAR(filename): if "ion" in line: for i in range(num_atom): born = [] - born.append([float(x) - for x in outcar.readline().split()][1:]) - born.append([float(x) - for x in outcar.readline().split()][1:]) - born.append([float(x) - for x in outcar.readline().split()][1:]) + born.append([float(x) for x in outcar.readline().split()][1:]) + born.append([float(x) for x in outcar.readline().split()][1:]) + born.append([float(x) for x in outcar.readline().split()][1:]) outcar.readline() borns.append(born) - borns = np.array(borns, dtype='double') - epsilon = np.array(epsilon, dtype='double') + borns = np.array(borns, dtype="double") + epsilon = np.array(epsilon, dtype="double") return borns, epsilon @@ -506,7 +502,7 @@ def _read_born_and_epsilon_from_OUTCAR(filename): # # vasprun.xml handling # -class VasprunWrapper(object): +class VasprunWrapper: """VasprunWrapper class. This is used to fix broken vasprun.xml of VASP 5.2.8 at PRECFOCK. @@ -523,10 +519,10 @@ class VasprunWrapper(object): if element.find("PRECFOCK") == -1: return element else: - return "" + return '' -class Vasprun(object): +class Vasprun: """vasprun.xml parser class.""" def __init__(self, fileptr, use_expat=False): @@ -539,7 +535,7 @@ class Vasprun(object): if self._use_expat: return self._parse_expat_vasprun_xml() else: - vasprun_etree = self._parse_etree_vasprun_xml(tag='varray') + vasprun_etree = self._parse_etree_vasprun_xml(tag="varray") return self._get_forces(vasprun_etree) def read_force_constants(self): @@ -555,7 +551,7 @@ class Vasprun(object): """ forces = [] for event, element in vasprun_etree: - if element.attrib['name'] == 'forces': + if element.attrib["name"] == "forces": for v in element: forces.append([float(x) for x in v.text.split()]) return np.array(forces) @@ -576,11 +572,11 @@ class Vasprun(object): num_atom = 0 for event, element in vasprun_etree: # VASP version - if element.tag == 'generator': - for element_i in element.findall('./i'): - if element_i.attrib['name'] == 'version': + if element.tag == "generator": + for element_i in element.findall("./i"): + if element_i.attrib["name"] == "version": version_str = element_i.text.strip() - major_version = int(version_str.split('.')[0]) + major_version = int(version_str.split(".")[0]) if num_atom == 0: atomtypes = self._get_atomtypes(element) @@ -592,12 +588,11 @@ class Vasprun(object): masses += [m] * n # Get Hessian matrix (normalized by masses) - if element.tag == 'varray': - if element.attrib['name'] == 'hessian': + if element.tag == "varray": + if element.attrib["name"] == "hessian": fc_tmp = [] - for v in element.findall('./v'): - fc_tmp.append([float(x) - for x in v.text.strip().split()]) + for v in element.findall("./v"): + fc_tmp.append([float(x) for x in v.text.strip().split()]) if fc_tmp is None: return None, None @@ -606,12 +601,12 @@ class Vasprun(object): if fc_tmp.shape != (num_atom * 3, num_atom * 3): return False - force_constants = np.zeros((num_atom, num_atom, 3, 3), - dtype='double') + force_constants = np.zeros((num_atom, num_atom, 3, 3), dtype="double") for i in range(num_atom): for j in range(num_atom): - force_constants[i, j] = fc_tmp[i * 3:(i + 1) * 3, - j * 3:(j + 1) * 3] + force_constants[i, j] = fc_tmp[ + i * 3 : (i + 1) * 3, j * 3 : (j + 1) * 3 + ] # Inverse normalization by atomic weights for i in range(num_atom): @@ -630,12 +625,14 @@ class Vasprun(object): valences = [] num_atoms = [] - if element.tag == 'atominfo': - for element_array in element.findall('./array'): - if ('name' in element_array.attrib and - element_array.attrib['name'] == 'atomtypes'): - for rc in element_array.findall('./set/rc'): - atom_info = [x.text for x in rc.findall('./c')] + if element.tag == "atominfo": + for element_array in element.findall("./array"): + if ( + "name" in element_array.attrib + and element_array.attrib["name"] == "atomtypes" + ): + for rc in element_array.findall("./set/rc"): + atom_info = [x.text for x in rc.findall("./c")] num_atoms.append(int(atom_info[0])) atom_types.append(atom_info[1].strip()) masses.append(float(atom_info[2])) @@ -672,38 +669,36 @@ class Vasprun(object): except Exception: raise - return vasprun.get_forces()[-1] + return vasprun.forces[-1] def _is_version528(self): for line in self._fileptr: - if '\"version\"' in str(line): + if '"version"' in str(line): self._fileptr.seek(0) - if '5.2.8' in str(line): + if "5.2.8" in str(line): sys.stdout.write( "\n" "**********************************************\n" "* A special routine was used for VASP 5.2.8. *\n" - "**********************************************\n") + "**********************************************\n" + ) return True else: return False -class VasprunxmlExpat(object): +class VasprunxmlExpat: + """Class to parse vasprun.xml by Expat.""" + def __init__(self, fileptr): - """Parsing vasprun.xml by Expat + """Init method. Parameters ---------- fileptr: binary stream - Considering compatibility between python2.7 and 3.x, it is prepared - as follows: - - import io - io.open(filename, "rb") + E.g., by open(filename, "rb") """ - import xml.parsers.expat self._fileptr = fileptr @@ -776,68 +771,119 @@ class VasprunxmlExpat(object): self._cbuf = None def parse(self): + """Parse file pointer of vasprun.xml.""" self._p.ParseFile(self._fileptr) @property def forces(self): - return np.array(self._all_forces, dtype='double', order='C') + """Return forces.""" + return np.array(self._all_forces, dtype="double", order="C") def get_forces(self): + """Return forces.""" + warnings.warn( + "VasprunxmlExpat.get_forces()) is deprecated. " + "Use VasprunxmlExpat.forces attribute.", + DeprecationWarning, + ) return self.forces @property def stress(self): - return np.array(self._all_stress, dtype='double', order='C') + """Return stress tensor.""" + return np.array(self._all_stress, dtype="double", order="C") def get_stress(self): + """Return stress tensor.""" + warnings.warn( + "VasprunxmlExpat.get_stress()) is deprecated. " + "Use VasprunxmlExpat.stress attribute.", + DeprecationWarning, + ) return self.stress @property def epsilon(self): - return np.array(self._epsilon, dtype='double', order='C') + """Return dielectric constant tensor.""" + return np.array(self._epsilon, dtype="double", order="C") def get_epsilon(self): + """Return dielectric constant tensor.""" + warnings.warn( + "VasprunxmlExpat.get_epsilon()) is deprecated. " + "Use VasprunxmlExpat.epsilon attribute.", + DeprecationWarning, + ) return self.epsilon def get_efermi(self): + """Return efermi.""" + warnings.warn( + "VasprunxmlExpat.get_efermi()) is deprecated. " + "Use VasprunxmlExpat.efermi attribute.", + DeprecationWarning, + ) return self.efermi @property def born(self): - return np.array(self._born, dtype='double', order='C') + """Return Born effective charges.""" + return np.array(self._born, dtype="double", order="C") def get_born(self): + """Return Born effective charges.""" return self.born @property def points(self): - return np.array(self._all_points, dtype='double', order='C') + """Return all atomic positions of structure optimization steps.""" + return np.array(self._all_points, dtype="double", order="C") def get_points(self): + """Return all atomic positions of structure optimization steps.""" + warnings.warn( + "VasprunxmlExpat.get_points()) is deprecated. " + "Use VasprunxmlExpat.points attribute.", + DeprecationWarning, + ) return self.points @property def lattice(self): - """All basis vectors of structure optimization steps + """Return all basis vectors of structure optimization steps. Each basis vectors are in row vectors (a, b, c) """ - return np.array(self._all_lattice, dtype='double', order='C') + return np.array(self._all_lattice, dtype="double", order="C") def get_lattice(self): + """Return all basis vectors of structure optimization steps.""" + warnings.warn( + "VasprunxmlExpat.get_lattice()) is deprecated. " + "Use VasprunxmlExpat.lattice attribute.", + DeprecationWarning, + ) return self.lattice @property def volume(self): - return np.array(self._all_volumes, dtype='double') + """Return all cell volumes of structure optimization steps.""" + return np.array(self._all_volumes, dtype="double") def get_symbols(self): + """Return atomic symbols.""" + warnings.warn( + "VasprunxmlExpat.get_symbols()) is deprecated. " + "Use VasprunxmlExpat.symbols attribute.", + DeprecationWarning, + ) return self.symbols @property def energies(self): - """ + """Return energies. + Returns ------- ndarray @@ -846,18 +892,26 @@ class VasprunxmlExpat(object): [free energy TOTEN, energy(sigma->0), entropy T*S EENTRO] """ - return np.array(self._all_energies, dtype='double', order='C') + return np.array(self._all_energies, dtype="double", order="C") def get_energies(self): + """Return energies.""" + warnings.warn( + "VasprunxmlExpat.get_energies()) is deprecated. " + "Use VasprunxmlExpat.energies attribute.", + DeprecationWarning, + ) return self.energies @property def k_mesh(self): - return np.array(self._k_mesh, dtype='intc') + """Return k_mesh.""" + return np.array(self._k_mesh, dtype="intc") @property def k_weights(self): - """ + """Return k_weights. + Returns ------- ndarray @@ -867,15 +921,21 @@ class VasprunxmlExpat(object): shape=(irreducible_kpoints,) """ - - return np.array(self._k_weights, dtype='double') + return np.array(self._k_weights, dtype="double") def get_k_weights(self): + """Return k_weights.""" + warnings.warn( + "VasprunxmlExpat.get_k_weights()) is deprecated. " + "Use VasprunxmlExpat.k_weights attribute.", + DeprecationWarning, + ) return self.k_weights @property def k_weights_int(self): - """ + """Return k_weights in integers. + Returns ------- ndarray @@ -886,13 +946,14 @@ class VasprunxmlExpat(object): """ nk = np.prod(self.k_mesh) _weights = self.k_weights * nk - weights = np.rint(_weights).astype('intc') + weights = np.rint(_weights).astype("intc") assert (np.abs(weights - _weights) < 1e-7 * nk).all() - return np.array(weights, dtype='intc') + return np.array(weights, dtype="intc") @property def eigenvalues(self): - """ + """Return eigenvalues. + Returns ------- ndarray @@ -901,198 +962,219 @@ class VasprunxmlExpat(object): shape=(spin, kpoints, bands, 2) """ - - return np.array(self._eigenvalues, dtype='double', order='C') + return np.array(self._eigenvalues, dtype="double", order="C") def get_eigenvalues(self): + """Return eigenvalues.""" + warnings.warn( + "VasprunxmlExpat.get_eigenvalues()) is deprecated. " + "Use VasprunxmlExpat.eigenvalues attribute.", + DeprecationWarning, + ) return self.eigenvalues @property def projectors(self): + """Return projectors.""" return self._projectors def get_projectors(self): + """Return projectors.""" + warnings.warn( + "VasprunxmlExpat.get_projectors()) is deprecated. " + "Use VasprunxmlExpat.projectors attribute.", + DeprecationWarning, + ) return self.projectors @property def pseudopotentials(self): - """Returns pseudo potential information + """Return pseudo potential information. Example: [[2, u'N', 14.001, 5.0, u'PAW_PBE N 08Apr2002'], [2, u'Ga', 69.723, 13.0, u'PAW_PBE Ga_d 06Jul2010']] """ - return self._pseudopotentials def get_pseudopotentials(self): + """Return pseudo potential information.""" + warnings.warn( + "VasprunxmlExpat.get_pseudopotentials()) is deprecated. " + "Use VasprunxmlExpat.pseudopotentials attribute.", + DeprecationWarning, + ) return self.pseudopotentials @property def cell(self): - return PhonopyAtoms(symbols=self.symbols, - scaled_positions=self.points[-1], - cell=self.lattice[-1]) + """Return cell in PhonopyAtoms.""" + return PhonopyAtoms( + symbols=self.symbols, + scaled_positions=self.points[-1], + cell=self.lattice[-1], + ) def _start_element(self, name, attrs): # Used not to collect energies in - if name == 'scstep': + if name == "scstep": self._is_scstep = True # Used not to collect basis and positions in # # - if name == 'structure': - if 'name' in attrs.keys(): + if name == "structure": + if "name" in attrs.keys(): self._is_structure = True - if (self._is_forces or - self._is_stress or - self._is_epsilon or - self._is_born or - self._is_positions or - self._is_basis or - self._is_volume or - self._is_k_weights or - self._is_generation): - if name == 'v': + if ( + self._is_forces + or self._is_stress + or self._is_epsilon + or self._is_born + or self._is_positions + or self._is_basis + or self._is_volume + or self._is_k_weights + or self._is_generation + ): + if name == "v": self._cbuf = "" self._is_v = True - if 'name' in attrs.keys(): - if attrs['name'] == 'divisions': + if "name" in attrs.keys(): + if attrs["name"] == "divisions": self._is_divisions = True - if name == 'varray': - if 'name' in attrs.keys(): - if attrs['name'] == 'forces': + if name == "varray": + if "name" in attrs.keys(): + if attrs["name"] == "forces": self._is_forces = True self._forces = [] - if attrs['name'] == 'stress': + if attrs["name"] == "stress": self._is_stress = True self._stress = [] - if attrs['name'] == 'weights': + if attrs["name"] == "weights": self._is_k_weights = True self._k_weights = [] - if (attrs['name'] == 'epsilon' or - attrs['name'] == 'epsilon_scf'): + if attrs["name"] == "epsilon" or attrs["name"] == "epsilon_scf": self._is_epsilon = True self._epsilon = [] if not self._is_structure: - if attrs['name'] == 'positions': + if attrs["name"] == "positions": self._is_positions = True self._points = [] - if attrs['name'] == 'basis': + if attrs["name"] == "basis": self._is_basis = True self._lattice = [] - if name == 'field': - if 'type' in attrs: + if name == "field": + if "type" in attrs: self._cbuf = "" - if attrs['type'] == 'string': + if attrs["type"] == "string": self._is_field_string = True else: self._is_field = True - if name == 'generation': + if name == "generation": self._is_generation = True - if name == 'i': - if 'name' in attrs.keys(): + if name == "i": + if "name" in attrs.keys(): self._cbuf = "" - if attrs['name'] == 'efermi': + if attrs["name"] == "efermi": self._is_i = True self._is_efermi = True - if attrs['name'] == 'NELECT': + if attrs["name"] == "NELECT": self._is_i = True self._is_NELECT = True - if not self._is_structure and attrs['name'] == 'volume': + if not self._is_structure and attrs["name"] == "volume": self._is_i = True self._is_volume = True - if self._is_energy and name == 'i': + if self._is_energy and name == "i": self._cbuf = "" self._is_i = True - if name == 'energy' and (not self._is_scstep): + if name == "energy" and (not self._is_scstep): self._is_energy = True self._energies = [] - if self._is_symbols and name == 'rc': + if self._is_symbols and name == "rc": self._is_rc = True - if self._is_symbols and self._is_rc and name == 'c': + if self._is_symbols and self._is_rc and name == "c": self._cbuf = "" self._is_c = True - if self._is_born and name == 'set': + if self._is_born and name == "set": self._is_set = True self._born_atom = [] - if self._field_val == 'pseudopotential': - if name == 'set': + if self._field_val == "pseudopotential": + if name == "set": self._is_set = True - if name == 'rc' and self._is_set: + if name == "rc" and self._is_set: self._is_rc = True self._ps_atom = [] - if name == 'c': + if name == "c": self._cbuf = "" self._is_c = True - if name == 'array': - if 'name' in attrs.keys(): - if attrs['name'] == 'atoms': + if name == "array": + if "name" in attrs.keys(): + if attrs["name"] == "atoms": self._is_symbols = True self.symbols = [] - if attrs['name'] == 'born_charges': + if attrs["name"] == "born_charges": self._is_born = True if self._is_projected and not self._is_proj_eig: - if name == 'set': - if 'comment' in attrs.keys(): - if 'spin' in attrs['comment']: + if name == "set": + if "comment" in attrs.keys(): + if "spin" in attrs["comment"]: self._projectors.append([]) - spin_num = int(attrs['comment'].replace("spin", '')) + spin_num = int(attrs["comment"].replace("spin", "")) self._proj_state = [spin_num - 1, -1, -1] - if 'kpoint' in attrs['comment']: + if "kpoint" in attrs["comment"]: self._projectors[self._proj_state[0]].append([]) - k_num = int(attrs['comment'].split()[1]) + k_num = int(attrs["comment"].split()[1]) self._proj_state[1:3] = k_num - 1, -1 - if 'band' in attrs['comment']: + if "band" in attrs["comment"]: s, k = self._proj_state[:2] self._projectors[s][k].append([]) - b_num = int(attrs['comment'].split()[1]) + b_num = int(attrs["comment"].split()[1]) self._proj_state[2] = b_num - 1 - if name == 'r': + if name == "r": self._cbuf = "" self._is_r = True if self._is_eigenvalues: - if name == 'set': - if 'comment' in attrs.keys(): - if 'spin' in attrs['comment']: + if name == "set": + if "comment" in attrs.keys(): + if "spin" in attrs["comment"]: self._eigenvalues.append([]) - spin_num = int(attrs['comment'].split()[1]) + spin_num = int(attrs["comment"].split()[1]) self._eig_state = [spin_num - 1, -1] - if 'kpoint' in attrs['comment']: + if "kpoint" in attrs["comment"]: self._eigenvalues[self._eig_state[0]].append([]) - k_num = int(attrs['comment'].split()[1]) + k_num = int(attrs["comment"].split()[1]) self._eig_state[1] = k_num - 1 - if name == 'r': + if name == "r": self._cbuf = "" self._is_r = True - if name == 'projected': + if name == "projected": self._is_projected = True self._projectors = [] - if name == 'eigenvalues': + if name == "eigenvalues": if self._is_projected: self._is_proj_eig = True else: @@ -1100,13 +1182,13 @@ class VasprunxmlExpat(object): self._eigenvalues = [] def _end_element(self, name): - if name == 'scstep': + if name == "scstep": self._is_scstep = False - if name == 'structure' and self._is_structure: + if name == "structure" and self._is_structure: self._is_structure = False - if name == 'varray': + if name == "varray": if self._is_forces: self._is_forces = False self._all_forces.append(self._forces) @@ -1129,28 +1211,28 @@ class VasprunxmlExpat(object): if self._is_epsilon: self._is_epsilon = False - if name == 'generation': + if name == "generation": if self._is_generation: self._is_generation = False - if name == 'array': + if name == "array": if self._is_symbols: self._is_symbols = False if self._is_born: self._is_born = False - if name == 'energy' and (not self._is_scstep): + if name == "energy" and (not self._is_scstep): self._is_energy = False self._all_energies.append(self._energies) - if name == 'v': + if name == "v": self._run_v() self._is_v = False if self._is_divisions: self._is_divisions = False - if name == 'i': + if name == "i": self._run_i() self._is_i = False if self._is_efermi: @@ -1160,74 +1242,67 @@ class VasprunxmlExpat(object): if self._is_volume: self._is_volume = False - if name == 'rc': + if name == "rc": self._is_rc = False if self._is_symbols: self.symbols.pop(-1) - if name == 'c': + if name == "c": self._run_c() self._is_c = False - if name == 'r': + if name == "r": self._run_r() self._is_r = False - if name == 'projected': + if name == "projected": self._is_projected = False - if name == 'eigenvalues': + if name == "eigenvalues": self._is_eigenvalues = False if self._is_projected: self._is_proj_eig = False - if name == 'set': + if name == "set": self._is_set = False if self._is_born: self._born.append(self._born_atom) self._born_atom = None - if name == 'field': + if name == "field": self._is_field_string = False self._is_field = False - if self._field_val == 'pseudopotential': - if name == 'set': + if self._field_val == "pseudopotential": + if name == "set": self._is_set = False self._field_val = None - if name == 'rc' and self._is_set: + if name == "rc" and self._is_set: self._is_rc = False self._pseudopotentials.append(self._ps_atom) self._ps_atom = None - if name == 'c': + if name == "c": self._is_c = False def _run_v(self): if self._is_v: if self._is_forces: - self._forces.append( - [self._to_float(x) for x in self._cbuf.split()]) + self._forces.append([self._to_float(x) for x in self._cbuf.split()]) if self._is_stress: - self._stress.append( - [self._to_float(x) for x in self._cbuf.split()]) + self._stress.append([self._to_float(x) for x in self._cbuf.split()]) if self._is_epsilon: - self._epsilon.append( - [self._to_float(x) for x in self._cbuf.split()]) + self._epsilon.append([self._to_float(x) for x in self._cbuf.split()]) if self._is_positions: - self._points.append( - [self._to_float(x) for x in self._cbuf.split()]) + self._points.append([self._to_float(x) for x in self._cbuf.split()]) if self._is_basis: - self._lattice.append( - [self._to_float(x) for x in self._cbuf.split()]) + self._lattice.append([self._to_float(x) for x in self._cbuf.split()]) if self._is_k_weights: self._k_weights.append(self._to_float(self._cbuf)) if self._is_born: - self._born_atom.append( - [self._to_float(x) for x in self._cbuf.split()]) + self._born_atom.append([self._to_float(x) for x in self._cbuf.split()]) if self._is_generation: if self._is_divisions: - self._k_mesh = [self._to_int(x) - for x in self._cbuf.split()] + self._k_mesh = [self._to_int(x) for x in self._cbuf.split()] self._cbuf = None def _run_i(self): @@ -1246,8 +1321,7 @@ class VasprunxmlExpat(object): if self._is_c: if self._is_symbols: self.symbols.append(str(self._cbuf.strip())) - if (self._field_val == 'pseudopotential' and - self._is_set and self._is_rc): + if self._field_val == "pseudopotential" and self._is_set and self._is_rc: if len(self._ps_atom) == 0: self._ps_atom.append(self._to_int(self._cbuf.strip())) elif len(self._ps_atom) == 1: @@ -1300,7 +1374,7 @@ class VasprunxmlExpat(object): # XDATCAR # def read_XDATCAR(filename="XDATCAR"): - """Read XDATCAR + """Read XDATCAR. Returns ------- @@ -1314,7 +1388,6 @@ def read_XDATCAR(filename="XDATCAR"): shape=(MD_steps, atoms, 3), dtype='double', order='C' """ - lattice = None symbols = None numbers_of_atoms = None @@ -1327,13 +1400,13 @@ def read_XDATCAR(filename="XDATCAR"): lattice = np.transpose([a, b, c]) * scale symbols = f.readline().split() numbers_of_atoms = np.array( - [int(x) for x in f.readline().split()[:len(symbols)]], - dtype='intc') + [int(x) for x in f.readline().split()[: len(symbols)]], dtype="intc" + ) if lattice is not None: - data = np.loadtxt(filename, skiprows=7, comments='D', dtype='double') - pos = data.reshape((-1, numbers_of_atoms.sum(), 3), order='C') - lat = np.array(lattice, dtype='double', order='C') + data = np.loadtxt(filename, skiprows=7, comments="D", dtype="double") + pos = data.reshape((-1, numbers_of_atoms.sum(), 3), order="C") + lat = np.array(lattice, dtype="double", order="C") return lat, pos else: return None @@ -1342,15 +1415,17 @@ def read_XDATCAR(filename="XDATCAR"): # # OUTCAR handling (obsolete) # -def read_force_constant_OUTCAR(filename): +def read_force_constants_OUTCAR(filename): + """Read force constants from OUTCAR.""" return get_force_constants_OUTCAR(filename) def get_force_constants_OUTCAR(filename): + """Read force constants from OUTCAR.""" file = open(filename) while 1: line = file.readline() - if line == '': + if line == "": print("Force constants could not be found.") return 0 @@ -1369,6 +1444,6 @@ def get_force_constants_OUTCAR(filename): force_constants = np.zeros((num_atom, num_atom, 3, 3), dtype=float) for i in range(num_atom): for j in range(num_atom): - force_constants[i, j] = -fc_tmp[i*3:(i+1)*3, j*3:(j+1)*3] + force_constants[i, j] = -fc_tmp[i * 3 : (i + 1) * 3, j * 3 : (j + 1) * 3] return force_constants diff --git a/phonopy/interface/wien2k.py b/phonopy/interface/wien2k.py index 3afd4eb9..d405e0da 100644 --- a/phonopy/interface/wien2k.py +++ b/phonopy/interface/wien2k.py @@ -1,3 +1,4 @@ +"""Wien2k calculator interface.""" # Copyright (C) 2011 Atsushi Togo # All rights reserved. # @@ -33,20 +34,25 @@ # POSSIBILITY OF SUCH DAMAGE. import sys + import numpy as np -from phonopy.interface.vasp import get_drift_forces, check_forces -from phonopy.structure.atoms import PhonopyAtoms as Atoms -from phonopy.structure.symmetry import Symmetry -from phonopy.structure.cells import get_angles, get_cell_parameters + from phonopy.harmonic.force_constants import similarity_transformation +from phonopy.interface.vasp import check_forces, get_drift_forces +from phonopy.structure.atoms import PhonopyAtoms as Atoms +from phonopy.structure.cells import get_angles, get_cell_parameters +from phonopy.structure.symmetry import Symmetry -def parse_set_of_forces(disps, - forces_filenames, - supercell, - wien2k_P1_mode=False, # Only for the test - symmetry_tolerance=None, - verbose=True): +def parse_set_of_forces( + disps, + forces_filenames, + supercell, + wien2k_P1_mode=False, # Only for the test + symmetry_tolerance=None, + verbose=True, +): + """Parse forces from output files.""" if symmetry_tolerance is None: symprec = 1e-5 else: @@ -65,11 +71,8 @@ def parse_set_of_forces(disps, wien2k_forces = _get_forces_wien2k(filename, lattice) if not wien2k_P1_mode: forces = _distribute_forces( - supercell, - disp, - wien2k_forces, - filename, - symprec) + supercell, disp, wien2k_forces, filename, symprec + ) else: if num_atoms != len(wien2k_forces): forces = [] @@ -77,9 +80,7 @@ def parse_set_of_forces(disps, forces = wien2k_forces if check_forces(forces, num_atoms, filename, verbose=verbose): - drift_force = get_drift_forces(forces, - filename=filename, - verbose=verbose) + drift_force = get_drift_forces(forces, filename=filename, verbose=verbose) force_sets.append(np.array(forces) - drift_force) else: is_parsed = False @@ -91,9 +92,10 @@ def parse_set_of_forces(disps, def parse_wien2k_struct(filename): + """Read crystal structure.""" with open(filename) as f: # 1 - title = f.readline().rstrip() + _ = f.readline().rstrip() # 2 num_site = int(f.readline()[27:30]) @@ -154,51 +156,50 @@ def parse_wien2k_struct(filename): for j in range(3): f.readline() - cell = Atoms(symbols=symbols, - scaled_positions=positions, - cell=lattice) + cell = Atoms(symbols=symbols, scaled_positions=positions, cell=lattice) return cell, npts, r0s, rmts -def write_supercells_with_displacements(supercell, - cells_with_displacements, - ids, - npts, r0s, rmts, - num_unitcells_in_supercell, - pre_filename="wien2k", - width=3): +def write_supercells_with_displacements( + supercell, + cells_with_displacements, + ids, + npts, + r0s, + rmts, + num_unitcells_in_supercell, + pre_filename="wien2k", + width=3, +): + """Write supercells with displacements to files.""" npts_super = [] r0s_super = [] rmts_super = [] for i, j, k in zip(npts, r0s, rmts): - for l in range(num_unitcells_in_supercell): + for _ in range(num_unitcells_in_supercell): npts_super.append(i) r0s_super.append(j) rmts_super.append(k) - _pre_filename = pre_filename.split('/')[-1] + "S" - write_wein2k(_pre_filename, - supercell, - npts_super, - r0s_super, - rmts_super) + _pre_filename = pre_filename.split("/")[-1] + "S" + write_wein2k(_pre_filename, supercell, npts_super, r0s_super, rmts_super) for i, cell in zip(ids, cells_with_displacements): symmetry = Symmetry(cell) filename = "{pre_filename}-{0:0{width}}.in".format( - i, pre_filename=_pre_filename, width=width) - print("Number of non-equivalent atoms in %s: %d" % - (filename, len(symmetry.get_independent_atoms()))) - write_wein2k(filename, - cell, - npts_super, - r0s_super, - rmts_super) + i, pre_filename=_pre_filename, width=width + ) + print( + "Number of non-equivalent atoms in %s: %d" + % (filename, len(symmetry.get_independent_atoms())) + ) + write_wein2k(filename, cell, npts_super, r0s_super, rmts_super) def write_wein2k(filename, cell, npts, r0s, rmts): - with open(filename, 'w') as w: + """Write cell to file.""" + with open(filename, "w") as w: w.write(_get_wien2k_struct(cell, npts, r0s, rmts)) @@ -223,8 +224,7 @@ def _get_wien2k_struct(cell, npts, r0s, rmts): text += "%13s%4s\n" % ("MODE OF CALC=", "RELA") # 4 - text += "%10.6f%10.6f%10.6f%10.6f%10.6f%10.6f\n" % ( - a, b, c, alpha, beta, gamma) + text += "%10.6f%10.6f%10.6f%10.6f%10.6f%10.6f\n" % (a, b, c, alpha, beta, gamma) for i, pos in enumerate(positions): for j in (0, 1, 2): @@ -235,7 +235,15 @@ def _get_wien2k_struct(cell, npts, r0s, rmts): # 5 format (4X,I4,4X,F10.8,3X,F10.8,3X,F10.8) text += "%4s%4d%4s%10.8f%3s%10.8f%3s%10.8f\n" % ( - "ATOM", -(i + 1), ": X=", pos[0], " Y=", pos[1], " Z=", pos[2]) + "ATOM", + -(i + 1), + ": X=", + pos[0], + " Y=", + pos[1], + " Z=", + pos[2], + ) # 6 format (15X,I2,17X,I2) text += "%15s%2d%17s%2d\n" % ("MULT=", 1, "ISPLIT=", 8) @@ -245,7 +253,16 @@ def _get_wien2k_struct(cell, npts, r0s, rmts): r0 = r0s[i] rmt = rmts[i] text += "%-10s%5s%5d%5s%10.8f%5s%10.5f%5s%5.1f\n" % ( - symbols[i], "NPT=", npt, "R0=", r0, "RMT=", rmt, "Z:", numbers[i]) + symbols[i], + "NPT=", + npt, + "R0=", + r0, + "RMT=", + rmt, + "Z:", + numbers[i], + ) # 8 - 10 format (20X,3F10.7) text += "%-20s%10.7f%10.7f%10.7f\n" % ("LOCAL ROT MATRIX:", 1, 0, 0) @@ -269,7 +286,7 @@ def _transform_axis(alpha, beta, gamma, a, b, c): az = np.cos(beta) * a ay = (np.cos(gamma) - np.cos(beta) * np.cos(alpha)) / np.sin(alpha) * a - ax = np.sqrt(a**2 - ay**2 - az**2) + ax = np.sqrt(a ** 2 - ay ** 2 - az ** 2) return [ax, ay, az], [0, by, bz], [0, 0, cz] @@ -280,7 +297,7 @@ def _parse_core_param(file): rmts = [] for line in file: - if line.strip()[0] == '#': + if line.strip()[0] == "#": continue vals = line.strip().split() @@ -300,7 +317,7 @@ def _get_forces_wien2k(filename, lattice): num_atom = 0 for line in open(filename): - if line.count('total forces') > 0: + if line.count("total forces") > 0: if line[:4] == ":FGL": fx = float(line[29:45]) fy = float(line[45:61]) @@ -316,16 +333,13 @@ def _distribute_forces(supercell, disp, forces, filename, symprec): lattice = supercell.get_cell() symbols = supercell.get_chemical_symbols() positions = supercell.get_positions() + disp - cell = Atoms(cell=lattice, - positions=positions, - symbols=symbols, - pbc=True) + cell = Atoms(cell=lattice, positions=positions, symbols=symbols, pbc=True) symmetry = Symmetry(cell, symprec) independent_atoms = symmetry.get_independent_atoms() # Rotation matrices in Cartesian rotations = [] - for r in symmetry.get_symmetry_operations()['rotations']: + for r in symmetry.get_symmetry_operations()["rotations"]: rotations.append(similarity_transformation(lattice.T, r)) map_operations = symmetry.get_map_operations() @@ -335,18 +349,18 @@ def _distribute_forces(supercell, disp, forces, filename, symprec): if len(forces) != len(atoms_in_dot_scf): print("%s does not contain necessary information." % filename) - print("Plese check if there are \"FGL\" lines with") - print("\"total forces\" are required.") + print('Plese check if there are "FGL" lines with') + print('"total forces" are required.') return False if len(atoms_in_dot_scf) == natom: - print("It is assumed that there is no symmetrically-equivalent " - "atoms in ") - print("\'%s\' at wien2k calculation." % filename) + print("It is assumed that there is no symmetrically-equivalent " "atoms in ") + print("'%s' at wien2k calculation." % filename) force_set = forces elif len(forces) != len(independent_atoms): - print("Non-equivalent atoms of %s could not be recognized by phonopy." - % filename) + print( + "Non-equivalent atoms of %s could not be recognized by phonopy." % filename + ) return False else: # 1. Transform wien2k forces to those on independent atoms @@ -357,8 +371,7 @@ def _distribute_forces(supercell, disp, forces, filename, symprec): diff = pos_wien2k - pos diff -= np.rint(diff) if (abs(diff) < symprec).all(): - forces_remap.append( - np.dot(rotations[map_operations[j]], forces[i])) + forces_remap.append(np.dot(rotations[map_operations[j]], forces[i])) indep_atoms_to_wien2k.append(map_atoms[j]) break @@ -372,8 +385,7 @@ def _distribute_forces(supercell, disp, forces, filename, symprec): force_set = [] for i in range(natom): j = indep_atoms_to_wien2k.index(map_atoms[i]) - force_set.append(np.dot( - rotations[map_operations[i]].T, forces_remap[j])) + force_set.append(np.dot(rotations[map_operations[i]].T, forces_remap[j])) return force_set @@ -396,11 +408,12 @@ def _get_independent_atoms_in_dot_scf(filename): return np.array(positions)[-num_atom:] -if __name__ == '__main__': +if __name__ == "__main__": from optparse import OptionParser - from phonopy.interface.vasp import write_vasp, read_vasp - def clean_scaled_positions(cell): + from phonopy.interface.vasp import read_vasp, write_vasp + + def _clean_scaled_positions(cell): positions = cell.get_scaled_positions() for pos in positions: for i in (0, 1, 2): @@ -411,12 +424,12 @@ if __name__ == '__main__': parser = OptionParser() parser.set_defaults(w2v=False, v2w=False) - parser.add_option("-w", dest="w2v", - action="store_true", - help="Convert WIEN2k to VASP") - parser.add_option("-v", dest="v2w", - action="store_true", - help="Convert VASP to WIEN2k") + parser.add_option( + "-w", dest="w2v", action="store_true", help="Convert WIEN2k to VASP" + ) + parser.add_option( + "-v", dest="v2w", action="store_true", help="Convert VASP to WIEN2k" + ) (options, args) = parser.parse_args() from phonopy.units import Bohr @@ -435,14 +448,12 @@ if __name__ == '__main__': lattice = cell.get_cell() * Bohr cell.set_cell(lattice) cell.set_scaled_positions(positions) - clean_scaled_positions(cell) + _clean_scaled_positions(cell) write_vasp("POSCAR.wien2k", cell, direct=True) - w = open("wien2k_core.dat", 'w') + w = open("wien2k_core.dat", "w") w.write("# symbol npt r0 rmt\n") - for symbol, npt, r0, rmt in \ - zip(cell.get_chemical_symbols(), npts, r0s, rmts): - w.write("%-10s %5d %10.8f %10.5f\n" % - (symbol, npt, r0, rmt)) + for symbol, npt, r0, rmt in zip(cell.get_chemical_symbols(), npts, r0s, rmts): + w.write("%-10s %5d %10.8f %10.5f\n" % (symbol, npt, r0, rmt)) else: print("You need to set -r or -w option.") diff --git a/phonopy/phonon/__init__.py b/phonopy/phonon/__init__.py index e69de29b..4213cbfa 100644 --- a/phonopy/phonon/__init__.py +++ b/phonopy/phonon/__init__.py @@ -0,0 +1,34 @@ +"""Routines of phonon and post-phonon calculations.""" +# Copyright (C) 2021 Atsushi Togo +# All rights reserved. +# +# This file is part of phonopy. +# +# Redistribution and use in source and binary forms, with or without +# modification, are permitted provided that the following conditions +# are met: +# +# * Redistributions of source code must retain the above copyright +# notice, this list of conditions and the following disclaimer. +# +# * Redistributions in binary form must reproduce the above copyright +# notice, this list of conditions and the following disclaimer in +# the documentation and/or other materials provided with the +# distribution. +# +# * Neither the name of the phonopy project nor the names of its +# contributors may be used to endorse or promote products derived +# from this software without specific prior written permission. +# +# THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS +# "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT +# LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS +# FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE +# COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, +# INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, +# BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; +# LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER +# CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT +# LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN +# ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE +# POSSIBILITY OF SUCH DAMAGE. diff --git a/phonopy/phonon/animation.py b/phonopy/phonon/animation.py index 140357a3..8002c083 100644 --- a/phonopy/phonon/animation.py +++ b/phonopy/phonon/animation.py @@ -1,3 +1,4 @@ +"""Convert phonon results to animation formats.""" # Copyright (C) 2011 Atsushi Togo # All rights reserved. # @@ -33,88 +34,74 @@ # POSSIBILITY OF SUCH DAMAGE. import numpy as np -from phonopy.structure.cells import (get_angles, get_cell_parameters, - get_cell_matrix) -from phonopy.structure.atoms import PhonopyAtoms + from phonopy.interface.vasp import write_vasp +from phonopy.structure.atoms import PhonopyAtoms +from phonopy.structure.cells import get_angles, get_cell_matrix, get_cell_parameters from phonopy.units import VaspToTHz -def write_animation(dynamical_matrix, - q_point=None, - anime_type='v_sim', - band_index=None, - amplitude=None, - num_div=None, - shift=None, - factor=None, - filename=None): +def write_animation( + dynamical_matrix, + q_point=None, + anime_type="v_sim", + band_index=None, + amplitude=None, + num_div=None, + shift=None, + factor=None, + filename=None, +): """Write atomic modulations in animation format.""" - animation = Animation(q_point, - dynamical_matrix, - shift=shift) + animation = Animation(q_point, dynamical_matrix, shift=shift) - if anime_type == 'v_sim': + if anime_type == "v_sim": if filename: - fname_out = animation.write_v_sim(amplitude=amplitude, - factor=factor, - filename=filename) + fname_out = animation.write_v_sim( + amplitude=amplitude, factor=factor, filename=filename + ) else: - fname_out = animation.write_v_sim(amplitude=amplitude, - factor=factor) + fname_out = animation.write_v_sim(amplitude=amplitude, factor=factor) - elif anime_type == 'arc' or anime_type is None: + elif anime_type == "arc" or anime_type is None: if filename: - fname_out = animation.write_arc(band_index, - amplitude, - num_div, - filename=filename) + fname_out = animation.write_arc( + band_index, amplitude, num_div, filename=filename + ) else: - fname_out = animation.write_arc(band_index, - amplitude, - num_div) - elif anime_type == 'xyz': + fname_out = animation.write_arc(band_index, amplitude, num_div) + elif anime_type == "xyz": if filename: - fname_out = animation.write_xyz(band_index, - amplitude, - num_div, - factor, - filename=filename) + fname_out = animation.write_xyz( + band_index, amplitude, num_div, factor, filename=filename + ) else: - fname_out = animation.write_xyz(band_index, - amplitude, - num_div, - factor) - elif anime_type == 'jmol': + fname_out = animation.write_xyz(band_index, amplitude, num_div, factor) + elif anime_type == "jmol": if filename: - fname_out = animation.write_xyz_jmol(amplitude=amplitude, - factor=factor, - filename=filename) + fname_out = animation.write_xyz_jmol( + amplitude=amplitude, factor=factor, filename=filename + ) else: - fname_out = animation.write_xyz_jmol(amplitude=amplitude, - factor=factor) - elif anime_type == 'poscar': + fname_out = animation.write_xyz_jmol(amplitude=amplitude, factor=factor) + elif anime_type == "poscar": if filename: - fname_out = animation.write_POSCAR(band_index, - amplitude, - num_div, - filename=filename) + fname_out = animation.write_POSCAR( + band_index, amplitude, num_div, filename=filename + ) else: - fname_out = animation.write_POSCAR(band_index, - amplitude, - num_div) + fname_out = animation.write_POSCAR(band_index, amplitude, num_div) else: - raise RuntimeError( - "Animation format \'%s\' was not found." % anime_type) + raise RuntimeError("Animation format '%s' was not found." % anime_type) return fname_out -class Animation(object): - def __init__(self, - qpoint, - dynamical_matrix, - shift=None): +class Animation: + """Class to convert phonon results to animation formats.""" + + def __init__(self, qpoint, dynamical_matrix, shift=None): + """Init method.""" if qpoint is None: _qpoint = [0, 0, 0] else: @@ -138,14 +125,15 @@ class Animation(object): a, b, c = self._cell_params alpha, beta, gamma = self._angles self._lattice_oriented = get_cell_matrix(a, b, c, alpha, beta, gamma) - self._positions_oriented = \ - self._get_oriented_displacements(np.dot(self._positions, - self._lattice)) + self._positions_oriented = self._get_oriented_displacements( + np.dot(self._positions, self._lattice) + ) # For the orientation, see get_cell_matrix def _get_oriented_displacements(self, vec_cartesian): - return np.dot(np.dot(vec_cartesian, np.linalg.inv(self._lattice)), - self._lattice_oriented) + return np.dot( + np.dot(vec_cartesian, np.linalg.inv(self._lattice)), self._lattice_oriented + ) def _set_displacements(self, band_index): u = [] @@ -154,18 +142,16 @@ class Animation(object): self._displacements = np.array(u).reshape(-1, 3) - def write_v_sim(self, - amplitude=None, - factor=VaspToTHz, - filename="anime.ascii"): + def write_v_sim(self, amplitude=None, factor=VaspToTHz, filename="anime.ascii"): + """Write to file in v_sim format.""" if amplitude is None: _amplitude = 1.0 self._set_cell_oriented() lat = self._lattice_oriented q = self._qpoint - text = "# Phonopy generated file for v_sim 3.6\n" - text += "%15.9f%15.9f%15.9f\n" % (lat[0,0], lat[1,0], lat[1,1]) - text += "%15.9f%15.9f%15.9f\n" % (lat[2,0], lat[2,1], lat[2,2]) + text = "# Phonopy generated file for v_sim 3.6\n" + text += "%15.9f%15.9f%15.9f\n" % (lat[0, 0], lat[1, 0], lat[1, 1]) + text += "%15.9f%15.9f%15.9f\n" % (lat[2, 0], lat[2, 1], lat[2, 2]) for s, p in zip(self._symbols, self._positions_oriented): text += "%15.9f%15.9f%15.9f %2s\n" % (p[0], p[1], p[2], s) @@ -176,24 +162,29 @@ class Animation(object): omega = -np.sqrt(-val) self._set_displacements(i) text += "#metaData: qpt=[%f;%f;%f;%f \\\n" % ( - q[0], q[1], q[2], omega * factor) - for u in (self._get_oriented_displacements(self._displacements) * - _amplitude): + q[0], + q[1], + q[2], + omega * factor, + ) + for u in self._get_oriented_displacements(self._displacements) * _amplitude: text += "#; %f; %f; %f; %f; %f; %f \\\n" % ( - u[0].real, u[1].real, u[2].real, - u[0].imag, u[1].imag, u[2].imag) + u[0].real, + u[1].real, + u[2].real, + u[0].imag, + u[1].imag, + u[2].imag, + ) text += "# ]\n" - w = open(filename, 'w') + w = open(filename, "w") w.write(text) w.close() return filename - def write_arc(self, - band_index, - amplitude=1, - num_div=20, - filename="anime.arc"): + def write_arc(self, band_index, amplitude=1, num_div=20, filename="anime.arc"): + """Write to file in BIOSYM archive 3 format.""" self._set_cell_oriented() self._set_displacements(band_index - 1) displacements = self._get_oriented_displacements(self._displacements) @@ -206,32 +197,47 @@ class Animation(object): text += "PBC=ON\n" for i in range(num_div): - text += " 0.000000\n" + text += " 0.000000\n" # noqa E501 text += "!DATE\n" text += "%-4s%10.4f%10.4f%10.4f%10.4f%10.4f%10.4f\n" % ( - "PBC", a, b, c, alpha, beta, gamma) - positions = (self._positions_oriented + - (displacements * - np.exp(2j * np.pi / num_div * i)).imag * amplitude) + "PBC", + a, + b, + c, + alpha, + beta, + gamma, + ) + positions = ( + self._positions_oriented + + (displacements * np.exp(2j * np.pi / num_div * i)).imag * amplitude + ) for j, p in enumerate(positions): text += "%-5s%15.9f%15.9f%15.9f CORE" % ( - self._symbols[j], p[0], p[1], p[2]) + self._symbols[j], + p[0], + p[1], + p[2], + ) text += "%5s%3s%3s%9.4f%5s\n" % ( - j + 1, self._symbols[j], self._symbols[j], 0.0, j + 1) + j + 1, + self._symbols[j], + self._symbols[j], + 0.0, + j + 1, + ) text += "end\n" text += "end\n" - w = open(filename, 'w') + w = open(filename, "w") w.write(text) w.close() return filename - def write_xyz_jmol(self, - amplitude=10, - factor=VaspToTHz, - filename="anime.xyz_jmol"): + def write_xyz_jmol(self, amplitude=10, factor=VaspToTHz, filename="anime.xyz_jmol"): + """Write to file in jmol xyz format.""" self._set_cell_oriented() text = "" for i, val in enumerate(self._eigenvalues): @@ -240,27 +246,30 @@ class Animation(object): else: freq = -np.sqrt(-val) self._set_displacements(i) - displacements = self._get_oriented_displacements( - self._displacements) * amplitude + displacements = ( + self._get_oriented_displacements(self._displacements) * amplitude + ) text += "%d\n" % len(self._symbols) - text += "q %s , b %d , f %f " % (str(self._qpoint), i+1, freq * factor) + text += "q %s , b %d , f %f " % (str(self._qpoint), i + 1, freq * factor) text += "(generated by Phonopy)\n" - for s, p, u in zip( - self._symbols, self._positions_oriented, displacements): + for s, p, u in zip(self._symbols, self._positions_oriented, displacements): text += "%-3s %22.15f %22.15f %22.15f " % (s, p[0], p[1], p[2]) text += "%15.9f %15.9f %15.9f\n" % (u[0].real, u[1].real, u[2].real) - w = open(filename, 'w') + w = open(filename, "w") w.write(text) w.close() return filename - def write_xyz(self, - band_index, - amplitude=1, - num_div=20, - factor=VaspToTHz, - filename="anime.xyz"): + def write_xyz( + self, + band_index, + amplitude=1, + num_div=20, + factor=VaspToTHz, + filename="anime.xyz", + ): + """Write to file in xyz format.""" self._set_cell_oriented() freq = self._eigenvalues[band_index - 1] self._set_displacements(band_index - 1) @@ -269,36 +278,45 @@ class Animation(object): for i in range(num_div): text += "%d\n" % len(self._symbols) text += "q %s , b %d , f %f , " % ( - str(self._qpoint), band_index, freq * factor) + str(self._qpoint), + band_index, + freq * factor, + ) text += "div %d / %d " % (i, num_div) text += "(generated by Phonopy)\n" - positions = (self._positions_oriented + - (displacements * - np.exp(2j * np.pi / num_div * i)).imag * amplitude) + positions = ( + self._positions_oriented + + (displacements * np.exp(2j * np.pi / num_div * i)).imag * amplitude + ) for j, p in enumerate(positions): text += "%-3s %22.15f %22.15f %22.15f\n" % ( - self._symbols[j], p[0], p[1], p[2]) - w = open(filename, 'w') + self._symbols[j], + p[0], + p[1], + p[2], + ) + w = open(filename, "w") w.write(text) w.close() return filename - def write_POSCAR(self, - band_index, - amplitude=1, - num_div=20, - filename="APOSCAR"): + def write_POSCAR(self, band_index, amplitude=1, num_div=20, filename="APOSCAR"): + """Write snapshots to files in VASP POSCAR format.""" self._set_displacements(band_index - 1) for i in range(num_div): - positions = (np.dot(self._positions, self._lattice) + - (self._displacements * - np.exp(2j * np.pi / num_div * i)).imag * amplitude) - atoms = PhonopyAtoms(cell=self._lattice, - positions=positions, - masses=self._masses, - symbols=self._symbols, - pbc=True) - write_vasp((filename+"-%03d") % i, atoms, direct=True) + positions = ( + np.dot(self._positions, self._lattice) + + (self._displacements * np.exp(2j * np.pi / num_div * i)).imag + * amplitude + ) + atoms = PhonopyAtoms( + cell=self._lattice, + positions=positions, + masses=self._masses, + symbols=self._symbols, + pbc=True, + ) + write_vasp((filename + "-%03d") % i, atoms, direct=True) return filename diff --git a/phonopy/phonon/band_structure.py b/phonopy/phonon/band_structure.py index d80e3233..d09e29b8 100644 --- a/phonopy/phonon/band_structure.py +++ b/phonopy/phonon/band_structure.py @@ -34,14 +34,593 @@ # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. +import gzip import sys import warnings -import gzip -import yaml +from typing import Union + import numpy as np +import yaml + +from phonopy.harmonic.dynamical_matrix import DynamicalMatrix, DynamicalMatrixNAC from phonopy.units import VaspToTHz +class BandStructure: + """Class for phonons of q-poitns along reciprocal space paths. + + Note + ---- + Numbers of qpoints on paths can be different, therefore qpoints of + paths are stored in a list. + + Attributes + ---------- + distances: list of ndarray + Distances in reciprocal space made by summing up distances of + neighboring q-points except for end points. This is useful to plot + the band structure diagram. + Each ndarray corresponding to each q-path has + dtype='double' + shape=(qpoints on a path, ) + qpoitns: list of ndarray + q-points along reciprocal space paths. + Each ndarray corresponding to each q-path has + dtype='double' + shape=(qpoints on a path, 3) + frequencies: list of ndarray + Phonon frequencies. Imaginary frequenies are represented by negative + real numbers. + Each ndarray corresponding to each q-path has + dtype='double' + shape=(qpoints, bands) + eigenvectors: list of ndarray + Phonon eigenvectors. See the data structure at np.linalg.eigh. + Each ndarray corresponding to each q-path has + dtype=complex of "c%d" % (np.dtype('double').itemsize * 2) + shape=(qpoints, bands, bands) + order='C' + group_velocities: list of ndarray + Phonon group velocities. + Each ndarray corresponding to each q-path has + dtype='double' + shape=(qpoints, bands, 3) + path_connections : List of bool, optional + This gives whether each path is connected to the next path or not, + i.e., if False, there is a jump of q-points. Number of elements is + the same at that of paths. Default is None. + labels : List of str, optional + This is only used in graphical plot of band structure and gives + labels of end points of each path. The number of labels is equal + to (2 - np.array(path_connections)).sum(). + + """ + + def __init__( + self, + paths, + dynamical_matrix: Union[DynamicalMatrix, DynamicalMatrixNAC], + with_eigenvectors=False, + is_band_connection=False, + group_velocity=None, + path_connections=None, + labels=None, + is_legacy_plot=False, + factor=VaspToTHz, + ): + """Init method. + + Parameters + ---------- + paths : List of array_like + Sets of qpoints that can be passed to phonopy.set_band_structure(). + Numbers of qpoints can be different. + shape of each array_like : (qpoints, 3) + dynamical_matrix : DynamicalMatrix or DynamicalMatrixNAC + Dynamical matrix calculator. + with_eigenvectors : bool, optional + Flag whether eigenvectors are calculated or not. Default is False. + is_band_connection : bool, optional + Flag whether each band is connected or not. This is achieved by + comparing similarity of eigenvectors of neghboring poins. Sometimes + this fails. Default is False. + group_velocity : GroupVelocity, optional + Group velocity calculator. Default is None. + path_connections : List of bool, optional + This is only used in graphical plot of band structure and gives + whether each path is connected to the next path or not, + i.e., if False, there is a jump of q-points. Number of elements is + the same at that of paths. Default is None. + labels : List of str, optional + This is only used in graphical plot of band structure and gives + labels of end points of each path. The number of labels is equal + to (2 - np.array(path_connections)).sum(). + is_legacy_plot: bool, optional + This makes the old style band structure plot. Default is False. + + """ + self._dynamical_matrix = dynamical_matrix + self._cell = dynamical_matrix.primitive + self._supercell = dynamical_matrix.supercell + self._factor = factor + self._with_eigenvectors = with_eigenvectors + self._is_band_connection = is_band_connection + if is_band_connection: + self._with_eigenvectors = True + self._group_velocity = group_velocity + + self._paths = [np.array(path) for path in paths] + self._is_legacy_plot = is_legacy_plot + self._labels = None + self._path_connections = None + if self._is_legacy_plot: + if labels is not None and len(labels) == len(self._paths) + 1: + self._labels = labels + else: + if path_connections is None: + self._path_connections = [ + True, + ] * len(self._paths) + self._path_connections[-1] = False + else: + self._path_connections = path_connections + if ( + labels is not None + and len(labels) == (2 - np.array(self._path_connections)).sum() + ): # noqa #129 #E501 + self._labels = labels + self._distances = [] + self._distance = 0.0 + self._special_points = [0.0] + self._eigenvalues = None + self._eigenvectors = None + self._frequencies = None + self._group_velocities = None + self._set_band() + + @property + def distances(self): + """Return distances of band segments.""" + return self._distances + + def get_distances(self): + """Return distances of band segments.""" + warnings.warn( + "BandStructure.get_distances() is deprecated." + "Use BandStructure.distances attribute.", + DeprecationWarning, + ) + return self.distances + + @property + def qpoints(self): + """Return qpoints of band segments.""" + return self._paths + + def get_qpoints(self): + """Return qpoints of band segments.""" + warnings.warn( + "BandStructure.get_qpoints() is deprecated." + "Use BandStructure.qpoints attribute.", + DeprecationWarning, + ) + return self.qpoints + + @property + def eigenvectors(self): + """Return phonon eigenvectors of band segments.""" + return self._eigenvectors + + def get_eigenvectors(self): + """Return phonon eigenvectors of band segments.""" + warnings.warn( + "BandStructure.get_eigenvectors() is deprecated." + "Use BandStructure.eigenvectors attribute.", + DeprecationWarning, + ) + return self.eigenvectors + + @property + def frequencies(self): + """Return phonon frequencies of band segments.""" + return self._frequencies + + def get_frequencies(self): + """Return phonon frequencies of band segments.""" + warnings.warn( + "BandStructure.get_frequencies() is deprecated." + "Use BandStructure.frequencies attribute.", + DeprecationWarning, + ) + return self.frequencies + + @property + def group_velocities(self): + """Return phonon group velocities of band segments.""" + return self._group_velocities + + def get_group_velocities(self): + """Return phonon group velocities of band segments.""" + warnings.warn( + "BandStructure.get_group_velocities() is deprecated." + "Use BandStructure.group_velocities attribute.", + DeprecationWarning, + ) + return self.group_velocities + + def get_eigenvalues(self): + """Return phonon eigenvalues of band segments.""" + warnings.warn( + "Bandstructure.get_engenvalues is deprecated.", DeprecationWarning + ) + return self._eigenvalues + + def get_unit_conversion_factor(self): + """Return frequency unit conversion factor of band segments.""" + warnings.warn( + "Bandstructure.get_unit_conversion_factor is deprecated.", + DeprecationWarning, + ) + return self._factor + + @property + def labels(self): + """Return special point symbols.""" + return self._labels + + @property + def path_connections(self): + """Return band segment connections.""" + return self._path_connections + + @property + def is_legacy_plot(self): + """Identify legacy plot or not.""" + return self._is_legacy_plot + + def plot(self, ax): + """Plot band structure. + + Parameters + ---------- + ax : matplotlib.pyplot.axis + + """ + if self._is_legacy_plot: + self._plot_legacy(ax) + else: + self._plot(ax) + + def _plot(self, axs): + if self._is_band_connection: + fmt = "-" + else: + fmt = None + band_plot( + axs, + self._frequencies, + self._distances, + self._path_connections, + self._labels, + fmt=fmt, + ) + + def _plot_legacy(self, axs): + _plot_legacy( + axs, + self._distances, + self._frequencies, + self._labels, + self._special_points, + self._is_band_connection, + ) + + def write_hdf5(self, comment=None, filename="band.hdf5"): + """Write band structure in hdf5 format.""" + import h5py + + with h5py.File(filename, "w") as w: + w.create_dataset("path", data=self._paths) + w.create_dataset("distance", data=self._distances) + w.create_dataset("frequency", data=self._frequencies) + if self._eigenvectors is not None: + w.create_dataset("eigenvector", data=self._eigenvectors) + if self._group_velocities is not None: + w.create_dataset("group_velocity", data=self._group_velocities) + if comment: + for key in comment: + if key not in ( + "path", + "distance", + "frequency", + "eigenvector", + "group_velocity", + ): + w.create_dataset(key, data=np.string_(comment[key])) + + path_labels = [] + if self._labels: + if self._is_legacy_plot: + for i in range(len(self._paths)): + path_labels.append( + [ + np.string_(self._labels[i]), + np.string_(self._labels[i + 1]), + ] + ) + else: + i = 0 + for c in self._path_connections: + path_labels.append( + [ + np.string_(self._labels[i]), + np.string_(self._labels[i + 1]), + ] + ) + if c: + i += 1 + else: + i += 2 + w.create_dataset("label", data=path_labels) + + nq_paths = [] + for qpoints in self._paths: + nq_paths.append(len(qpoints)) + w.create_dataset("nqpoint", data=[np.sum(nq_paths)]) + w.create_dataset("segment_nqpoint", data=nq_paths) + + def write_yaml(self, comment=None, filename=None, compression=None): + """Write band structure in yaml format. + + Parameters + ---------- + comment : dict + Data structure dumped in YAML and the dumped YAML text is put + at the beggining of the file. + filename : str + Default filename is 'band.yaml' when compression=None. + With compression, an extention of filename is added such as + 'band.yaml.xz'. + compression : None, 'gzip', or 'lzma' + None gives usual text file. 'gzip and 'lzma' compresse yaml + text in respective compression methods. + + """ + if filename is not None: + _filename = filename + + if compression is None: + if filename is None: + _filename = "band.yaml" + with open(_filename, "w") as w: + self._write_yaml(w, comment) + elif compression == "gzip": + if filename is None: + _filename = "band.yaml.gz" + with gzip.open(_filename, "wb") as w: + self._write_yaml(w, comment, is_binary=True) + elif compression == "lzma": + try: + import lzma + except ImportError: + raise ( + "Reading a lzma compressed file is not supported " + "by this python version." + ) + if filename is None: + _filename = "band.yaml.xz" + with lzma.open(_filename, "w") as w: + self._write_yaml(w, comment, is_binary=True) + + def _write_yaml(self, w, comment, is_binary=False): + natom = len(self._cell) + rec_lattice = np.linalg.inv(self._cell.cell) # column vecs + nq_paths = [] + for qpoints in self._paths: + nq_paths.append(len(qpoints)) + text = [] + if comment is not None: + text.append(yaml.dump(comment, default_flow_style=False).rstrip()) + text.append("nqpoint: %-7d" % np.sum(nq_paths)) + text.append("npath: %-7d" % len(self._paths)) + text.append("segment_nqpoint:") + text += ["- %d" % nq for nq in nq_paths] + if self._labels: + text.append("labels:") + if self._is_legacy_plot: + for i in range(len(self._paths)): + text.append( + "- [ '%s', '%s' ]" % (self._labels[i], self._labels[i + 1]) + ) + else: + i = 0 + for c in self._path_connections: + text.append( + "- [ '%s', '%s' ]" % (self._labels[i], self._labels[i + 1]) + ) + if c: + i += 1 + else: + i += 2 + text.append("reciprocal_lattice:") + for vec, axis in zip(rec_lattice.T, ("a*", "b*", "c*")): + text.append("- [ %12.8f, %12.8f, %12.8f ] # %2s" % (tuple(vec) + (axis,))) + text.append("natom: %-7d" % (natom)) + text.append(str(self._cell)) + text.append("") + text.append("phonon:") + text.append("") + self._write_lines(w, text, is_binary) + + for i in range(len(self._paths)): + qpoints = self._paths[i] + distances = self._distances[i] + frequencies = self._frequencies[i] + if self._group_velocities is None: + group_velocities = None + else: + group_velocities = self._group_velocities[i] + if self._eigenvectors is None: + eigenvectors = None + else: + eigenvectors = self._eigenvectors[i] + + text = self._get_q_segment_yaml( + qpoints, distances, frequencies, eigenvectors, group_velocities + ) + self._write_lines(w, text, is_binary) + + def _get_q_segment_yaml( + self, qpoints, distances, frequencies, eigenvectors, group_velocities + ): + natom = self._cell.get_number_of_atoms() + text = [] + for j in range(len(qpoints)): + q = qpoints[j] + text.append("- q-position: [ %12.7f, %12.7f, %12.7f ]" % tuple(q)) + text.append(" distance: %12.7f" % distances[j]) + text.append(" band:") + for k, freq in enumerate(frequencies[j]): + text.append(" - # %d" % (k + 1)) + text.append(" frequency: %15.10f" % freq) + + if group_velocities is not None: + gv = group_velocities[j, k] + text.append( + " group_velocity: " "[ %13.7f, %13.7f, %13.7f ]" % tuple(gv) + ) + + if eigenvectors is not None: + text.append(" eigenvector:") + for ll in range(natom): + text.append(" - # atom %d" % (ll + 1)) + for m in (0, 1, 2): + text.append( + " - [ %17.14f, %17.14f ]" + % ( + eigenvectors[j, ll * 3 + m, k].real, + eigenvectors[j, ll * 3 + m, k].imag, + ) + ) + text.append("") + text.append("") + + return text + + def _write_lines(self, w, lines, is_binary): + text = "\n".join(lines) + if is_binary: + if sys.version_info < (3, 0): + w.write(bytes(text)) + else: + w.write(bytes(text, "utf8")) + else: + w.write(text) + + def _set_initial_point(self, qpoint): + self._lastq = qpoint.copy() + + def _shift_point(self, qpoint): + self._distance += np.linalg.norm( + np.dot(qpoint - self._lastq, np.linalg.inv(self._cell.cell).T) + ) + self._lastq = qpoint.copy() + + def _set_band(self): + eigvals = [] + eigvecs = [] + group_velocities = [] + distances = [] + + for path in self._paths: + self._set_initial_point(path[0]) + + ( + distances_on_path, + eigvals_on_path, + eigvecs_on_path, + gv_on_path, + ) = self._solve_dm_on_path(path) + + eigvals.append(np.array(eigvals_on_path)) + if self._with_eigenvectors: + eigvecs.append(np.array(eigvecs_on_path)) + if self._group_velocity is not None: + group_velocities.append(np.array(gv_on_path)) + distances.append(np.array(distances_on_path)) + self._special_points.append(self._distance) + + self._eigenvalues = eigvals + if self._with_eigenvectors: + self._eigenvectors = eigvecs + if self._group_velocity is not None: + self._group_velocities = group_velocities + self._distances = distances + + self._set_frequencies() + + def _solve_dm_on_path(self, path): + is_nac = self._dynamical_matrix.is_nac() + distances_on_path = [] + eigvals_on_path = [] + eigvecs_on_path = [] + gv_on_path = [] + prev_eigvecs = None + + if self._group_velocity is not None: + self._group_velocity.run(path) + gv = self._group_velocity.group_velocities + + for i, q in enumerate(path): + self._shift_point(q) + distances_on_path.append(self._distance) + + if is_nac: + q_direction = None + if (np.abs(q) < 0.0001).all(): # For Gamma point + q_direction = path[0] - path[-1] + self._dynamical_matrix.run(q, q_direction=q_direction) + else: + self._dynamical_matrix.run(q) + dm = self._dynamical_matrix.dynamical_matrix + + if self._with_eigenvectors: + eigvals, eigvecs = np.linalg.eigh(dm) + eigvals = eigvals.real + else: + eigvals = np.linalg.eigvalsh(dm).real + + if self._is_band_connection: + if i == 0: + band_order = range(len(eigvals)) + else: + band_order = estimate_band_connection( + prev_eigvecs, eigvecs, band_order + ) + eigvals_on_path.append(eigvals[band_order]) + eigvecs_on_path.append((eigvecs.T)[band_order].T) + + if self._group_velocity is not None: + gv_on_path.append(gv[i][band_order]) + prev_eigvecs = eigvecs + else: + eigvals_on_path.append(eigvals) + if self._with_eigenvectors: + eigvecs_on_path.append(eigvecs) + if self._group_velocity is not None: + gv_on_path.append(gv[i]) + + return distances_on_path, eigvals_on_path, eigvecs_on_path, gv_on_path + + def _set_frequencies(self): + frequencies = [] + for eigs_path in self._eigenvalues: + frequencies.append( + np.sqrt(abs(eigs_path)) * np.sign(eigs_path) * self._factor + ) + self._frequencies = frequencies + + def estimate_band_connection(prev_eigvecs, eigvecs, prev_band_order): """Connect neighboring qpoints by eigenvector similarity.""" metric = np.abs(np.dot(prev_eigvecs.conjugate().T, eigvecs)) @@ -62,16 +641,18 @@ def estimate_band_connection(prev_eigvecs, eigvecs, prev_band_order): return band_order -def get_band_qpoints_and_path_connections(band_paths, npoints=51, - rec_lattice=None): +def get_band_qpoints_and_path_connections(band_paths, npoints=51, rec_lattice=None): """Return qpoints and connections of paths.""" path_connections = [] for paths in band_paths: - path_connections += [True, ] * (len(paths) - 2) + path_connections += [ + True, + ] * (len(paths) - 2) path_connections.append(False) - return (get_band_qpoints(band_paths, npoints=npoints, - rec_lattice=rec_lattice), - path_connections) + return ( + get_band_qpoints(band_paths, npoints=npoints, rec_lattice=rec_lattice), + path_connections, + ) def get_band_qpoints(band_paths, npoints=51, rec_lattice=None): @@ -151,33 +732,34 @@ def get_band_qpoints_by_seekpath(primitive, npoints, is_const_interval=False): raise ImportError("You need to install seekpath.") band_path = seekpath.get_path(primitive.totuple()) - point_coords = band_path['point_coords'] + point_coords = band_path["point_coords"] qpoints_of_paths = [] if is_const_interval: reclat = np.linalg.inv(primitive.get_cell()) else: reclat = None - band_paths = [[point_coords[path[0]], point_coords[path[1]]] - for path in band_path['path']] + band_paths = [ + [point_coords[path[0]], point_coords[path[1]]] for path in band_path["path"] + ] npts = _get_npts(band_paths, npoints, reclat) - for c, path in enumerate(band_path['path']): + for c, path in enumerate(band_path["path"]): q_s = np.array(point_coords[path[0]]) q_e = np.array(point_coords[path[1]]) band = [q_s + (q_e - q_s) / (npts[c] - 1) * i for i in range(npts[c])] qpoints_of_paths.append(band) - labels, path_connections = _get_labels(band_path['path']) + labels, path_connections = _get_labels(band_path["path"]) return qpoints_of_paths, labels, path_connections -def band_plot(axs, frequencies, distances, path_connections, labels, fmt='r-'): +def band_plot(axs, frequencies, distances, path_connections, labels, fmt="r-"): """Return band structure plot.""" bp = BandPlot(axs) bp.decorate(labels, path_connections, frequencies, distances) bp.plot(distances, frequencies, path_connections, fmt=fmt) -class BandPlot(object): +class BandPlot: """Band structure plotting class. This class adds band structure plots to Matplotlib axes. @@ -205,12 +787,7 @@ class BandPlot(object): self.xscale = None self._decorated = False - def plot(self, - distances, - frequencies, - path_connections, - fmt=None, - label=None): + def plot(self, distances, frequencies, path_connections, fmt=None, label=None): """Plot one band structure. If ``labels`` is given, decoration such as horizontal line at freq=0, @@ -233,7 +810,7 @@ class BandPlot(object): """ if fmt is None: - _fmt = 'r-' + _fmt = "r-" else: _fmt = fmt @@ -242,9 +819,9 @@ class BandPlot(object): count = 0 distances_scaled = [d * self.xscale for d in distances] - for i, (d, f, c) in enumerate(zip(distances_scaled, - frequencies, - path_connections)): + for i, (d, f, c) in enumerate( + zip(distances_scaled, frequencies, path_connections) + ): ax = self._axs[count] if i == 0 and label is not None: curves = ax.plot(d, f, _fmt, linewidth=1) @@ -288,64 +865,70 @@ class BandPlot(object): if not c: lefts.append(i + 1) rights.append(i) - seg_indices = [list(range(lft, rgt + 1)) - for lft, rgt in zip(lefts, rights)] + seg_indices = [list(range(lft, rgt + 1)) for lft, rgt in zip(lefts, rights)] special_points = [] for indices in seg_indices: pts = [distances_scaled[i][0] for i in indices] pts.append(distances_scaled[indices[-1]][-1]) special_points.append(pts) - self._axs[0].set_ylabel('Frequency') + self._axs[0].set_ylabel("Frequency") l_count = 0 for ax, spts in zip(self._axs, special_points): - ax.xaxis.set_ticks_position('both') - ax.yaxis.set_ticks_position('both') - ax.xaxis.set_tick_params(which='both', direction='in') - ax.yaxis.set_tick_params(which='both', direction='in') + ax.xaxis.set_ticks_position("both") + ax.yaxis.set_ticks_position("both") + ax.xaxis.set_tick_params(which="both", direction="in") + ax.yaxis.set_tick_params(which="both", direction="in") ax.set_xlim(spts[0], spts[-1]) ax.set_xticks(spts) if labels is None: - ax.set_xticklabels(['', ] * len(spts)) + ax.set_xticklabels( + [ + "", + ] + * len(spts) + ) else: - ax.set_xticklabels(labels[l_count:(l_count + len(spts))]) + ax.set_xticklabels(labels[l_count : (l_count + len(spts))]) l_count += len(spts) - ax.plot([spts[0], spts[-1]], [0, 0], - linestyle=':', linewidth=0.5, color='b') + ax.plot( + [spts[0], spts[-1]], [0, 0], linestyle=":", linewidth=0.5, color="b" + ) -def _plot_legacy(ax, - all_distances, - all_frequencies, - labels, - special_points, - is_band_connection): +def _plot_legacy( + ax, all_distances, all_frequencies, labels, special_points, is_band_connection +): """Plot band structure in legacy style.""" - ax.xaxis.set_ticks_position('both') - ax.yaxis.set_ticks_position('both') - ax.xaxis.set_tick_params(which='both', direction='in') - ax.yaxis.set_tick_params(which='both', direction='in') + ax.xaxis.set_ticks_position("both") + ax.yaxis.set_ticks_position("both") + ax.xaxis.set_tick_params(which="both", direction="in") + ax.yaxis.set_tick_params(which="both", direction="in") - for distances, frequencies in zip(all_distances, - all_frequencies): + for distances, frequencies in zip(all_distances, all_frequencies): for freqs in frequencies.T: if is_band_connection: - ax.plot(distances, freqs, '-') + ax.plot(distances, freqs, "-") else: - ax.plot(distances, freqs, 'r-') + ax.plot(distances, freqs, "r-") - ax.set_ylabel('Frequency') - ax.set_xlabel('Wave vector') + ax.set_ylabel("Frequency") + ax.set_xlabel("Wave vector") if labels and len(labels) == len(special_points): ax.set_xticks(special_points) ax.set_xticklabels(labels) else: ax.set_xticks(special_points) - ax.set_xticklabels(['', ] * len(special_points)) + ax.set_xticklabels( + [ + "", + ] + * len(special_points) + ) ax.set_xlim(0, all_distances[-1][-1]) - ax.axhline(y=0, linestyle=':', linewidth=0.5, color='b') + ax.axhline(y=0, linestyle=":", linewidth=0.5, color="b") def _get_npts(band_paths, npoints, rec_lattice): @@ -359,10 +942,11 @@ def _get_npts(band_paths, npoints, rec_lattice): length = np.linalg.norm(np.dot(rec_lattice, vector)) path_lengths.append(length) max_length = max(path_lengths) - npts = [np.rint(pl / max_length * npoints).astype(int) - for pl in path_lengths] + npts = [np.rint(pl / max_length * npoints).astype(int) for pl in path_lengths] else: - npts = [npoints, ] * np.sum([len(paths) for paths in band_paths]) + npts = [ + npoints, + ] * np.sum([len(paths) for paths in band_paths]) for i, npt in enumerate(npts): if npt < 2: @@ -386,555 +970,15 @@ def _get_labels(pairs_of_symbols): labels += list(pairs_of_symbols[-1]) for i, l in enumerate(labels): - if 'GAMMA' in l: + if "GAMMA" in l: labels[i] = "$" + l.replace("GAMMA", r"\Gamma") + "$" - elif 'SIGMA' in l: + elif "SIGMA" in l: labels[i] = "$" + l.replace("SIGMA", r"\Sigma") + "$" - elif 'DELTA' in l: + elif "DELTA" in l: labels[i] = "$" + l.replace("DELTA", r"\Delta") + "$" - elif 'LAMBDA' in l: + elif "LAMBDA" in l: labels[i] = "$" + l.replace("LAMBDA", r"\Lambda") + "$" else: labels[i] = r"$\mathrm{%s}$" % l return labels, path_connections - - -class BandStructure(object): - """Class for phonons of q-poitns along reciprocal space paths. - - Note - ---- - Numbers of qpoints on paths can be different, therefore qpoints of - paths are stored in a list. - - Attributes - ---------- - distances: list of ndarray - Distances in reciprocal space made by summing up distances of - neighboring q-points except for end points. This is useful to plot - the band structure diagram. - Each ndarray corresponding to each q-path has - dtype='double' - shape=(qpoints on a path, ) - qpoitns: list of ndarray - q-points along reciprocal space paths. - Each ndarray corresponding to each q-path has - dtype='double' - shape=(qpoints on a path, 3) - frequencies: list of ndarray - Phonon frequencies. Imaginary frequenies are represented by negative - real numbers. - Each ndarray corresponding to each q-path has - dtype='double' - shape=(qpoints, bands) - eigenvectors: list of ndarray - Phonon eigenvectors. See the data structure at np.linalg.eigh. - Each ndarray corresponding to each q-path has - dtype=complex of "c%d" % (np.dtype('double').itemsize * 2) - shape=(qpoints, bands, bands) - order='C' - group_velocities: list of ndarray - Phonon group velocities. - Each ndarray corresponding to each q-path has - dtype='double' - shape=(qpoints, bands, 3) - path_connections : List of bool, optional - This gives whether each path is connected to the next path or not, - i.e., if False, there is a jump of q-points. Number of elements is - the same at that of paths. Default is None. - labels : List of str, optional - This is only used in graphical plot of band structure and gives - labels of end points of each path. The number of labels is equal - to (2 - np.array(path_connections)).sum(). - - """ - - def __init__(self, - paths, - dynamical_matrix, - with_eigenvectors=False, - is_band_connection=False, - group_velocity=None, - path_connections=None, - labels=None, - is_legacy_plot=False, - factor=VaspToTHz): - """Init method. - - Parameters - ---------- - paths : List of array_like - Sets of qpoints that can be passed to phonopy.set_band_structure(). - Numbers of qpoints can be different. - shape of each array_like : (qpoints, 3) - dynamical_matrix : DynamicalMatrix or DynamicalMatrixNAC - Dynamical matrix calculator. - with_eigenvectors : bool, optional - Flag whether eigenvectors are calculated or not. Default is False. - is_band_connection : bool, optional - Flag whether each band is connected or not. This is achieved by - comparing similarity of eigenvectors of neghboring poins. Sometimes - this fails. Default is False. - group_velocity : GroupVelocity, optional - Group velocity calculator. Default is None. - path_connections : List of bool, optional - This is only used in graphical plot of band structure and gives - whether each path is connected to the next path or not, - i.e., if False, there is a jump of q-points. Number of elements is - the same at that of paths. Default is None. - labels : List of str, optional - This is only used in graphical plot of band structure and gives - labels of end points of each path. The number of labels is equal - to (2 - np.array(path_connections)).sum(). - is_legacy_plot: bool, optional - This makes the old style band structure plot. Default is False. - - """ - self._dynamical_matrix = dynamical_matrix - self._cell = dynamical_matrix.primitive - self._supercell = dynamical_matrix.supercell - self._factor = factor - self._with_eigenvectors = with_eigenvectors - self._is_band_connection = is_band_connection - if is_band_connection: - self._with_eigenvectors = True - self._group_velocity = group_velocity - - self._paths = [np.array(path) for path in paths] - self._is_legacy_plot = is_legacy_plot - self._labels = None - self._path_connections = None - if self._is_legacy_plot: - if labels is not None and len(labels) == len(self._paths) + 1: - self._labels = labels - else: - if path_connections is None: - self._path_connections = [True, ] * len(self._paths) - self._path_connections[-1] = False - else: - self._path_connections = path_connections - if (labels is not None and - len(labels) == (2 - np.array(self._path_connections)).sum()): # noqa #129 #E501 - self._labels = labels - self._distances = [] - self._distance = 0. - self._special_points = [0.] - self._eigenvalues = None - self._eigenvectors = None - self._frequencies = None - self._group_velocities = None - self._set_band() - - @property - def distances(self): - """Return distances of band segments.""" - return self._distances - - def get_distances(self): - """Return distances of band segments.""" - warnings.warn("BandStructure.get_distances() is deprecated." - "Use BandStructure.distances attribute.", - DeprecationWarning) - return self.distances - - @property - def qpoints(self): - """Return qpoints of band segments.""" - return self._paths - - def get_qpoints(self): - """Return qpoints of band segments.""" - warnings.warn("BandStructure.get_qpoints() is deprecated." - "Use BandStructure.qpoints attribute.", - DeprecationWarning) - return self.qpoints - - @property - def eigenvectors(self): - """Return phonon eigenvectors of band segments.""" - return self._eigenvectors - - def get_eigenvectors(self): - """Return phonon eigenvectors of band segments.""" - warnings.warn("BandStructure.get_eigenvectors() is deprecated." - "Use BandStructure.eigenvectors attribute.", - DeprecationWarning) - return self.eigenvectors - - @property - def frequencies(self): - """Return phonon frequencies of band segments.""" - return self._frequencies - - def get_frequencies(self): - """Return phonon frequencies of band segments.""" - warnings.warn("BandStructure.get_frequencies() is deprecated." - "Use BandStructure.frequencies attribute.", - DeprecationWarning) - return self.frequencies - - @property - def group_velocities(self): - """Return phonon group velocities of band segments.""" - return self._group_velocities - - def get_group_velocities(self): - """Return phonon group velocities of band segments.""" - warnings.warn("BandStructure.get_group_velocities() is deprecated." - "Use BandStructure.group_velocities attribute.", - DeprecationWarning) - return self.group_velocities - - def get_eigenvalues(self): - """Return phonon eigenvalues of band segments.""" - warnings.warn( - "Bandstructure.get_engenvalues is deprecated.", - DeprecationWarning) - return self._eigenvalues - - def get_unit_conversion_factor(self): - """Return frequency unit conversion factor of band segments.""" - warnings.warn( - "Bandstructure.get_unit_conversion_factor is deprecated.", - DeprecationWarning) - return self._factor - - @property - def labels(self): - """Return special point symbols.""" - return self._labels - - @property - def path_connections(self): - """Return band segment connections.""" - return self._path_connections - - @property - def is_legacy_plot(self): - """Identify legacy plot or not.""" - return self._is_legacy_plot - - def plot(self, ax): - """Plot band structure. - - Parameters - ---------- - ax : matplotlib.pyplot.axis - - """ - if self._is_legacy_plot: - self._plot_legacy(ax) - else: - self._plot(ax) - - def _plot(self, axs): - if self._is_band_connection: - fmt = '-' - else: - fmt = None - band_plot(axs, - self._frequencies, - self._distances, - self._path_connections, - self._labels, - fmt=fmt) - - def _plot_legacy(self, axs): - _plot_legacy(axs, - self._distances, - self._frequencies, - self._labels, - self._special_points, - self._is_band_connection) - - def write_hdf5(self, comment=None, filename="band.hdf5"): - """Write band structure in hdf5 format.""" - import h5py - with h5py.File(filename, 'w') as w: - w.create_dataset('path', data=self._paths) - w.create_dataset('distance', data=self._distances) - w.create_dataset('frequency', data=self._frequencies) - if self._eigenvectors is not None: - w.create_dataset('eigenvector', data=self._eigenvectors) - if self._group_velocities is not None: - w.create_dataset('group_velocity', data=self._group_velocities) - if comment: - for key in comment: - if key not in ('path', - 'distance', - 'frequency', - 'eigenvector', - 'group_velocity'): - w.create_dataset(key, data=np.string_(comment[key])) - - path_labels = [] - if self._labels: - if self._is_legacy_plot: - for i in range(len(self._paths)): - path_labels.append([np.string_(self._labels[i]), - np.string_(self._labels[i + 1])]) - else: - i = 0 - for c in self._path_connections: - path_labels.append([np.string_(self._labels[i]), - np.string_(self._labels[i + 1])]) - if c: - i += 1 - else: - i += 2 - w.create_dataset('label', data=path_labels) - - nq_paths = [] - for qpoints in self._paths: - nq_paths.append(len(qpoints)) - w.create_dataset('nqpoint', data=[np.sum(nq_paths)]) - w.create_dataset('segment_nqpoint', data=nq_paths) - - def write_yaml(self, - comment=None, - filename=None, - compression=None): - """Write band structure in yaml format. - - Parameters - ---------- - comment : dict - Data structure dumped in YAML and the dumped YAML text is put - at the beggining of the file. - filename : str - Default filename is 'band.yaml' when compression=None. - With compression, an extention of filename is added such as - 'band.yaml.xz'. - compression : None, 'gzip', or 'lzma' - None gives usual text file. 'gzip and 'lzma' compresse yaml - text in respective compression methods. - - """ - if filename is not None: - _filename = filename - - if compression is None: - if filename is None: - _filename = "band.yaml" - with open(_filename, 'w') as w: - self._write_yaml(w, comment) - elif compression == 'gzip': - if filename is None: - _filename = "band.yaml.gz" - with gzip.open(_filename, 'wb') as w: - self._write_yaml(w, comment, is_binary=True) - elif compression == 'lzma': - try: - import lzma - except ImportError: - raise("Reading a lzma compressed file is not supported " - "by this python version.") - if filename is None: - _filename = "band.yaml.xz" - with lzma.open(_filename, 'w') as w: - self._write_yaml(w, comment, is_binary=True) - - def _write_yaml(self, w, comment, is_binary=False): - natom = len(self._cell) - rec_lattice = np.linalg.inv(self._cell.cell) # column vecs - nq_paths = [] - for qpoints in self._paths: - nq_paths.append(len(qpoints)) - text = [] - if comment is not None: - text.append(yaml.dump(comment, default_flow_style=False).rstrip()) - text.append("nqpoint: %-7d" % np.sum(nq_paths)) - text.append("npath: %-7d" % len(self._paths)) - text.append("segment_nqpoint:") - text += ["- %d" % nq for nq in nq_paths] - if self._labels: - text.append("labels:") - if self._is_legacy_plot: - for i in range(len(self._paths)): - text.append("- [ \'%s\', \'%s\' ]" % - (self._labels[i], self._labels[i + 1])) - else: - i = 0 - for c in self._path_connections: - text.append("- [ \'%s\', \'%s\' ]" % - (self._labels[i], self._labels[i + 1])) - if c: - i += 1 - else: - i += 2 - text.append("reciprocal_lattice:") - for vec, axis in zip(rec_lattice.T, ('a*', 'b*', 'c*')): - text.append("- [ %12.8f, %12.8f, %12.8f ] # %2s" % - (tuple(vec) + (axis,))) - text.append("natom: %-7d" % (natom)) - text.append(str(self._cell)) - text.append('') - text.append("phonon:") - text.append('') - self._write_lines(w, text, is_binary) - - for i in range(len(self._paths)): - qpoints = self._paths[i] - distances = self._distances[i] - frequencies = self._frequencies[i] - if self._group_velocities is None: - group_velocities = None - else: - group_velocities = self._group_velocities[i] - if self._eigenvectors is None: - eigenvectors = None - else: - eigenvectors = self._eigenvectors[i] - - text = self._get_q_segment_yaml(qpoints, - distances, - frequencies, - eigenvectors, - group_velocities) - self._write_lines(w, text, is_binary) - - def _get_q_segment_yaml(self, - qpoints, - distances, - frequencies, - eigenvectors, - group_velocities): - natom = self._cell.get_number_of_atoms() - text = [] - for j in range(len(qpoints)): - q = qpoints[j] - text.append("- q-position: [ %12.7f, %12.7f, %12.7f ]" % tuple(q)) - text.append(" distance: %12.7f" % distances[j]) - text.append(" band:") - for k, freq in enumerate(frequencies[j]): - text.append(" - # %d" % (k + 1)) - text.append(" frequency: %15.10f" % freq) - - if group_velocities is not None: - gv = group_velocities[j, k] - text.append(" group_velocity: " - "[ %13.7f, %13.7f, %13.7f ]" % tuple(gv)) - - if eigenvectors is not None: - text.append(" eigenvector:") - for ll in range(natom): - text.append(" - # atom %d" % (ll + 1)) - for m in (0, 1, 2): - text.append(" - [ %17.14f, %17.14f ]" % - (eigenvectors[j, ll * 3 + m, k].real, - eigenvectors[j, ll * 3 + m, k].imag)) - text.append('') - text.append('') - - return text - - def _write_lines(self, w, lines, is_binary): - text = "\n".join(lines) - if is_binary: - if sys.version_info < (3, 0): - w.write(bytes(text)) - else: - w.write(bytes(text, 'utf8')) - else: - w.write(text) - - def _set_initial_point(self, qpoint): - self._lastq = qpoint.copy() - - def _shift_point(self, qpoint): - self._distance += np.linalg.norm( - np.dot(qpoint - self._lastq, - np.linalg.inv(self._cell.get_cell()).T)) - self._lastq = qpoint.copy() - - def _set_band(self): - eigvals = [] - eigvecs = [] - group_velocities = [] - distances = [] - - for path in self._paths: - self._set_initial_point(path[0]) - - (distances_on_path, - eigvals_on_path, - eigvecs_on_path, - gv_on_path) = self._solve_dm_on_path(path) - - eigvals.append(np.array(eigvals_on_path)) - if self._with_eigenvectors: - eigvecs.append(np.array(eigvecs_on_path)) - if self._group_velocity is not None: - group_velocities.append(np.array(gv_on_path)) - distances.append(np.array(distances_on_path)) - self._special_points.append(self._distance) - - self._eigenvalues = eigvals - if self._with_eigenvectors: - self._eigenvectors = eigvecs - if self._group_velocity is not None: - self._group_velocities = group_velocities - self._distances = distances - - self._set_frequencies() - - def _solve_dm_on_path(self, path): - is_nac = self._dynamical_matrix.is_nac() - distances_on_path = [] - eigvals_on_path = [] - eigvecs_on_path = [] - gv_on_path = [] - prev_eigvecs = None - - if self._group_velocity is not None: - self._group_velocity.run(path) - gv = self._group_velocity.group_velocities - - for i, q in enumerate(path): - self._shift_point(q) - distances_on_path.append(self._distance) - - if is_nac: - q_direction = None - if (np.abs(q) < 0.0001).all(): # For Gamma point - q_direction = path[0] - path[-1] - self._dynamical_matrix.run(q, q_direction=q_direction) - else: - self._dynamical_matrix.run(q) - dm = self._dynamical_matrix.dynamical_matrix - - if self._with_eigenvectors: - eigvals, eigvecs = np.linalg.eigh(dm) - eigvals = eigvals.real - else: - eigvals = np.linalg.eigvalsh(dm).real - - if self._is_band_connection: - if i == 0: - band_order = range(len(eigvals)) - else: - band_order = estimate_band_connection(prev_eigvecs, - eigvecs, - band_order) - eigvals_on_path.append(eigvals[band_order]) - eigvecs_on_path.append((eigvecs.T)[band_order].T) - - if self._group_velocity is not None: - gv_on_path.append(gv[i][band_order]) - prev_eigvecs = eigvecs - else: - eigvals_on_path.append(eigvals) - if self._with_eigenvectors: - eigvecs_on_path.append(eigvecs) - if self._group_velocity is not None: - gv_on_path.append(gv[i]) - - return distances_on_path, eigvals_on_path, eigvecs_on_path, gv_on_path - - def _set_frequencies(self): - frequencies = [] - for eigs_path in self._eigenvalues: - frequencies.append(np.sqrt(abs(eigs_path)) * np.sign(eigs_path) - * self._factor) - self._frequencies = frequencies diff --git a/phonopy/phonon/character_table.py b/phonopy/phonon/character_table.py index 591e912e..2d533df8 100644 --- a/phonopy/phonon/character_table.py +++ b/phonopy/phonon/character_table.py @@ -36,1359 +36,1034 @@ # from Wikipedia http://en.wikipedia.org/wiki/List_of_character_tables_for_chemically_important_3D_point_groups # noqa E501 character_table = { # C1 (1) - '1': - [{'rotation_list': ('E'), - 'character_table': {'A': (1)}, - 'mapping_table': {'E': (((1, 0, 0), - (0, 1, 0), - (0, 0, 1)),)}}], - + "1": [ + { + "rotation_list": ("E"), + "character_table": {"A": (1)}, + "mapping_table": {"E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),)}, + } + ], # Ci (2) - '-1': - [{'rotation_list': ('E', 'i'), - 'character_table': {'Ag': (1, 1), - 'Au': (1, -1)}, - 'mapping_table': {'E': (((1, 0, 0), - (0, 1, 0), - (0, 0, 1)),), - 'i': (((-1, 0, 0), - (0, -1, 0), - (0, 0, -1)),)}}], - + "-1": [ + { + "rotation_list": ("E", "i"), + "character_table": {"Ag": (1, 1), "Au": (1, -1)}, + "mapping_table": { + "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), + "i": (((-1, 0, 0), (0, -1, 0), (0, 0, -1)),), + }, + } + ], # C2 (3) - '2': - [{'rotation_list': ('E', 'C2'), - 'character_table': {'A': (1, 1), - 'B': (1, -1)}, - 'mapping_table': {'E': (((1, 0, 0), - (0, 1, 0), - (0, 0, 1)),), - 'C2': (((-1, 0, 0), - (0, 1, 0), - (0, 0, -1)),)}}], + "2": [ + { + "rotation_list": ("E", "C2"), + "character_table": {"A": (1, 1), "B": (1, -1)}, + "mapping_table": { + "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), + "C2": (((-1, 0, 0), (0, 1, 0), (0, 0, -1)),), + }, + } + ], # C1v = Cs = C1h (4) - 'm': - [{'rotation_list': ('E', 'sgh'), - 'character_table': {'A\'': (1, 1), - 'A\'\'': (1, -1)}, - 'mapping_table': {'E': (((1, 0, 0), - (0, 1, 0), - (0, 0, 1)),), - 'sgh': (((1, 0, 0), - (0, -1, 0), - (0, 0, 1)),)}}], - + "m": [ + { + "rotation_list": ("E", "sgh"), + "character_table": {"A'": (1, 1), "A''": (1, -1)}, + "mapping_table": { + "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), + "sgh": (((1, 0, 0), (0, -1, 0), (0, 0, 1)),), + }, + } + ], # C2h (5) - '2/m': - [{'rotation_list': ('E', 'C2', 'i', 'sgh'), - 'character_table': {'Ag': (1, 1, 1, 1), - 'Bg': (1, -1, 1, -1), - 'Au': (1, 1, -1, -1), - 'Bu': (1, -1, -1, 1)}, - 'mapping_table': {'E': (((1, 0, 0), - (0, 1, 0), - (0, 0, 1)),), - 'C2': (((-1, 0, 0), - (0, 1, 0), - (0, 0, -1)),), - 'i': (((-1, 0, 0), - (0, -1, 0), - (0, 0, -1)),), - 'sgh': (((1, 0, 0), - (0, -1, 0), - (0, 0, 1)),)}}], - + "2/m": [ + { + "rotation_list": ("E", "C2", "i", "sgh"), + "character_table": { + "Ag": (1, 1, 1, 1), + "Bg": (1, -1, 1, -1), + "Au": (1, 1, -1, -1), + "Bu": (1, -1, -1, 1), + }, + "mapping_table": { + "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), + "C2": (((-1, 0, 0), (0, 1, 0), (0, 0, -1)),), + "i": (((-1, 0, 0), (0, -1, 0), (0, 0, -1)),), + "sgh": (((1, 0, 0), (0, -1, 0), (0, 0, 1)),), + }, + } + ], # D2 (6) - '222': - [{'rotation_list': ('E', 'C2', 'C2x', 'C2y'), - 'character_table': {'A': (1, 1, 1, 1), - 'B1': (1, 1, -1, -1), - 'B2': (1, -1, -1, 1), - 'B3': (1, -1, 1, -1)}, - 'mapping_table': {'E': (((1, 0, 0), - (0, 1, 0), - (0, 0, 1)),), - 'C2': (((-1, 0, 0), - (0, -1, 0), - (0, 0, 1)),), - 'C2y': (((-1, 0, 0), - (0, 1, 0), - (0, 0, -1)),), - 'C2x': (((1, 0, 0), - (0, -1, 0), - (0, 0, -1)),)}}], - + "222": [ + { + "rotation_list": ("E", "C2", "C2x", "C2y"), + "character_table": { + "A": (1, 1, 1, 1), + "B1": (1, 1, -1, -1), + "B2": (1, -1, -1, 1), + "B3": (1, -1, 1, -1), + }, + "mapping_table": { + "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), + "C2": (((-1, 0, 0), (0, -1, 0), (0, 0, 1)),), + "C2y": (((-1, 0, 0), (0, 1, 0), (0, 0, -1)),), + "C2x": (((1, 0, 0), (0, -1, 0), (0, 0, -1)),), + }, + } + ], # C2v (7) - 'mm2': - [{'rotation_list': ('E', 'C2', 'sgvxz', 'sgvyz'), - 'character_table': {'A1': (1, 1, 1, 1), - 'A2': (1, 1, -1, -1), - 'B1': (1, -1, 1, -1), - 'B2': (1, -1, -1, 1)}, - 'mapping_table': {'E': (((1, 0, 0), - (0, 1, 0), - (0, 0, 1)),), - 'C2': (((-1, 0, 0), - (0, -1, 0), - (0, 0, 1)),), - 'sgvxz': (((1, 0, 0), - (0, -1, 0), - (0, 0, 1)),), - 'sgvyz': (((-1, 0, 0), - (0, 1, 0), - (0, 0, 1)),)}}], - + "mm2": [ + { + "rotation_list": ("E", "C2", "sgvxz", "sgvyz"), + "character_table": { + "A1": (1, 1, 1, 1), + "A2": (1, 1, -1, -1), + "B1": (1, -1, 1, -1), + "B2": (1, -1, -1, 1), + }, + "mapping_table": { + "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), + "C2": (((-1, 0, 0), (0, -1, 0), (0, 0, 1)),), + "sgvxz": (((1, 0, 0), (0, -1, 0), (0, 0, 1)),), + "sgvyz": (((-1, 0, 0), (0, 1, 0), (0, 0, 1)),), + }, + } + ], # D2h (8) - 'mmm': - [{'rotation_list': - ('E', 'C2', 'C2x', 'C2y', 'i', 'sgxy', 'sgxz', 'sgyz'), - 'character_table': {'Ag': (1, 1, 1, 1, 1, 1, 1, 1), - 'B1g': (1, 1, -1, -1, 1, 1, -1, -1), - 'B2g': (1, -1, -1, 1, 1, -1, 1, -1), - 'B3g': (1, -1, 1, -1, 1, -1, -1, 1), - 'Au': (1, 1, 1, 1, -1, -1, -1, -1), - 'B1u': (1, 1, -1, -1, -1, -1, 1, 1), - 'B2u': (1, -1, -1, 1, -1, 1, -1, 1), - 'B3u': (1, -1, 1, -1, -1, 1, 1, -1)}, - 'mapping_table': {'E': (((1, 0, 0), - (0, 1, 0), - (0, 0, 1)),), - 'C2': (((-1, 0, 0), - (0, -1, 0), - (0, 0, 1)),), - 'C2y': (((-1, 0, 0), - (0, 1, 0), - (0, 0, -1)),), - 'C2x': (((1, 0, 0), - (0, -1, 0), - (0, 0, -1)),), - 'i': (((-1, 0, 0), - (0, -1, 0), - (0, 0, -1)),), - 'sgxy': (((1, 0, 0), - (0, 1, 0), - (0, 0, -1)),), - 'sgxz': (((1, 0, 0), - (0, -1, 0), - (0, 0, 1)),), - 'sgyz': (((-1, 0, 0), - (0, 1, 0), - (0, 0, 1)),)}}], - + "mmm": [ + { + "rotation_list": ("E", "C2", "C2x", "C2y", "i", "sgxy", "sgxz", "sgyz"), + "character_table": { + "Ag": (1, 1, 1, 1, 1, 1, 1, 1), + "B1g": (1, 1, -1, -1, 1, 1, -1, -1), + "B2g": (1, -1, -1, 1, 1, -1, 1, -1), + "B3g": (1, -1, 1, -1, 1, -1, -1, 1), + "Au": (1, 1, 1, 1, -1, -1, -1, -1), + "B1u": (1, 1, -1, -1, -1, -1, 1, 1), + "B2u": (1, -1, -1, 1, -1, 1, -1, 1), + "B3u": (1, -1, 1, -1, -1, 1, 1, -1), + }, + "mapping_table": { + "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), + "C2": (((-1, 0, 0), (0, -1, 0), (0, 0, 1)),), + "C2y": (((-1, 0, 0), (0, 1, 0), (0, 0, -1)),), + "C2x": (((1, 0, 0), (0, -1, 0), (0, 0, -1)),), + "i": (((-1, 0, 0), (0, -1, 0), (0, 0, -1)),), + "sgxy": (((1, 0, 0), (0, 1, 0), (0, 0, -1)),), + "sgxz": (((1, 0, 0), (0, -1, 0), (0, 0, 1)),), + "sgyz": (((-1, 0, 0), (0, 1, 0), (0, 0, 1)),), + }, + } + ], # C4 (9) - '4': - [{'rotation_list': ('E', 'C4', 'C2'), - 'character_table': {'A': (1, 1, 1), - 'B': (1, -1, 1), - 'E': (2, 0, -2)}, - 'mapping_table': {'E': (((1, 0, 0), - (0, 1, 0), - (0, 0, 1)),), - 'C4': (((0, -1, 0), - (1, 0, 0), - (0, 0, 1)), - ((0, 1, 0), - (-1, 0, 0), - (0, 0, 1)),), - 'C2': (((-1, 0, 0), - (0, -1, 0), - (0, 0, 1)),)}}], - + "4": [ + { + "rotation_list": ("E", "C4", "C2"), + "character_table": {"A": (1, 1, 1), "B": (1, -1, 1), "E": (2, 0, -2)}, + "mapping_table": { + "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), + "C4": ( + ((0, -1, 0), (1, 0, 0), (0, 0, 1)), + ((0, 1, 0), (-1, 0, 0), (0, 0, 1)), + ), + "C2": (((-1, 0, 0), (0, -1, 0), (0, 0, 1)),), + }, + } + ], # S4 (10) - '-4': - [{'rotation_list': ('E', 'S4', 'C2'), - 'character_table': {'A': (1, 1, 1), - 'B': (1, -1, 1), - 'E': (2, 0, -2)}, - 'mapping_table': {'E': (((1, 0, 0), - (0, 1, 0), - (0, 0, 1)),), - 'C2': (((-1, 0, 0), - (0, -1, 0), - (0, 0, 1)),), - 'S4': (((0, 1, 0), - (-1, 0, 0), - (0, 0, -1)), - ((0, -1, 0), - (1, 0, 0), - (0, 0, -1)),)}}], - + "-4": [ + { + "rotation_list": ("E", "S4", "C2"), + "character_table": {"A": (1, 1, 1), "B": (1, -1, 1), "E": (2, 0, -2)}, + "mapping_table": { + "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), + "C2": (((-1, 0, 0), (0, -1, 0), (0, 0, 1)),), + "S4": ( + ((0, 1, 0), (-1, 0, 0), (0, 0, -1)), + ((0, -1, 0), (1, 0, 0), (0, 0, -1)), + ), + }, + } + ], # C4h (11) - '4/m': - [{'rotation_list': ('E', 'C4', 'C2', 'i', 'S4', 'sgh'), - 'character_table': {'Ag': (1, 1, 1, 1, 1, 1), - 'Bg': (1, -1, 1, 1, -1, 1), - 'Eg': (2, 0, -2, 2, 0, -2), - 'Au': (1, 1, 1, -1, -1, -1), - 'Bu': (1, -1, 1, -1, 1, -1), - 'Eu': (2, 0, -2, -2, 0, 2)}, - 'mapping_table': {'E': (((1, 0, 0), - (0, 1, 0), - (0, 0, 1)),), - 'C4': (((0, -1, 0), - (1, 0, 0), - (0, 0, 1)), - ((0, 1, 0), - (-1, 0, 0), - (0, 0, 1)),), - 'C2': (((-1, 0, 0), - (0, -1, 0), - (0, 0, 1)),), - 'i': (((-1, 0, 0), - (0, -1, 0), - (0, 0, -1)),), - 'S4': (((0, 1, 0), - (-1, 0, 0), - (0, 0, -1),), - ((0, -1, 0), - (1, 0, 0), - (0, 0, -1)),), - 'sgh': (((1, 0, 0), - (0, 1, 0), - (0, 0, -1)),)}}], - + "4/m": [ + { + "rotation_list": ("E", "C4", "C2", "i", "S4", "sgh"), + "character_table": { + "Ag": (1, 1, 1, 1, 1, 1), + "Bg": (1, -1, 1, 1, -1, 1), + "Eg": (2, 0, -2, 2, 0, -2), + "Au": (1, 1, 1, -1, -1, -1), + "Bu": (1, -1, 1, -1, 1, -1), + "Eu": (2, 0, -2, -2, 0, 2), + }, + "mapping_table": { + "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), + "C4": ( + ((0, -1, 0), (1, 0, 0), (0, 0, 1)), + ((0, 1, 0), (-1, 0, 0), (0, 0, 1)), + ), + "C2": (((-1, 0, 0), (0, -1, 0), (0, 0, 1)),), + "i": (((-1, 0, 0), (0, -1, 0), (0, 0, -1)),), + "S4": ( + ( + (0, 1, 0), + (-1, 0, 0), + (0, 0, -1), + ), + ((0, -1, 0), (1, 0, 0), (0, 0, -1)), + ), + "sgh": (((1, 0, 0), (0, 1, 0), (0, 0, -1)),), + }, + } + ], # D4 (12) - '422': - [{'rotation_list': ('E', 'C4', 'C2', 'C2\'', 'C2\'\''), - 'character_table': {'A1': (1, 1, 1, 1, 1), - 'A2': (1, 1, 1, -1, -1), - 'B1': (1, -1, 1, 1, -1), - 'B2': (1, -1, 1, -1, 1), - 'E': (2, 0, -2, 0, 0)}, - 'mapping_table': {'E': (((1, 0, 0), - (0, 1, 0), - (0, 0, 1)),), - 'C4': (((0, -1, 0), - (1, 0, 0), - (0, 0, 1)), - ((0, 1, 0), - (-1, 0, 0), - (0, 0, 1)),), - 'C2': (((-1, 0, 0), - (0, -1, 0), - (0, 0, 1)),), - 'C2\'': (((1, 0, 0), - (0, -1, 0), - (0, 0, -1)), - ((-1, 0, 0), - (0, 1, 0), - (0, 0, -1)),), - 'C2\'\'': (((0, 1, 0), - (1, 0, 0), - (0, 0, -1)), - ((0, -1, 0), - (-1, 0, 0), - (0, 0, -1)),)}}], - + "422": [ + { + "rotation_list": ("E", "C4", "C2", "C2'", "C2''"), + "character_table": { + "A1": (1, 1, 1, 1, 1), + "A2": (1, 1, 1, -1, -1), + "B1": (1, -1, 1, 1, -1), + "B2": (1, -1, 1, -1, 1), + "E": (2, 0, -2, 0, 0), + }, + "mapping_table": { + "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), + "C4": ( + ((0, -1, 0), (1, 0, 0), (0, 0, 1)), + ((0, 1, 0), (-1, 0, 0), (0, 0, 1)), + ), + "C2": (((-1, 0, 0), (0, -1, 0), (0, 0, 1)),), + "C2'": ( + ((1, 0, 0), (0, -1, 0), (0, 0, -1)), + ((-1, 0, 0), (0, 1, 0), (0, 0, -1)), + ), + "C2''": ( + ((0, 1, 0), (1, 0, 0), (0, 0, -1)), + ((0, -1, 0), (-1, 0, 0), (0, 0, -1)), + ), + }, + } + ], # C4v (13) - '4mm': - [{'rotation_list': ('E', 'C4', 'C2', 'sgv', 'sgd'), - 'character_table': {'A1': (1, 1, 1, 1, 1), - 'A2': (1, 1, 1, -1, -1), - 'B1': (1, -1, 1, 1, -1), - 'B2': (1, -1, 1, -1, 1), - 'E': (2, 0, -2, 0, 0)}, - 'mapping_table': {'E': (((1, 0, 0), - (0, 1, 0), - (0, 0, 1)),), - 'C4': (((0, -1, 0), - (1, 0, 0), - (0, 0, 1)), - ((0, 1, 0), - (-1, 0, 0), - (0, 0, 1)),), - 'C2': (((-1, 0, 0), - (0, -1, 0), - (0, 0, 1)),), - 'sgv': (((-1, 0, 0), - (0, 1, 0), - (0, 0, 1)), - ((1, 0, 0), - (0, -1, 0), - (0, 0, 1)),), - 'sgd': (((0, 1, 0), - (1, 0, 0), - (0, 0, 1)), - ((0, -1, 0), - (-1, 0, 0), - (0, 0, 1)),)}}], - + "4mm": [ + { + "rotation_list": ("E", "C4", "C2", "sgv", "sgd"), + "character_table": { + "A1": (1, 1, 1, 1, 1), + "A2": (1, 1, 1, -1, -1), + "B1": (1, -1, 1, 1, -1), + "B2": (1, -1, 1, -1, 1), + "E": (2, 0, -2, 0, 0), + }, + "mapping_table": { + "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), + "C4": ( + ((0, -1, 0), (1, 0, 0), (0, 0, 1)), + ((0, 1, 0), (-1, 0, 0), (0, 0, 1)), + ), + "C2": (((-1, 0, 0), (0, -1, 0), (0, 0, 1)),), + "sgv": ( + ((-1, 0, 0), (0, 1, 0), (0, 0, 1)), + ((1, 0, 0), (0, -1, 0), (0, 0, 1)), + ), + "sgd": ( + ((0, 1, 0), (1, 0, 0), (0, 0, 1)), + ((0, -1, 0), (-1, 0, 0), (0, 0, 1)), + ), + }, + } + ], # D2d (14) - '-42m': - [{'rotation_list': ('E', 'S4', 'C2z', 'C2\'', 'sgd'), - 'character_table': {'A1': (1, 1, 1, 1, 1), - 'A2': (1, 1, 1, -1, -1), - 'B1': (1, -1, 1, 1, -1), - 'B2': (1, -1, 1, -1, 1), - 'E': (2, 0, -2, 0, 0)}, - 'mapping_table': {'E': (((1, 0, 0), - (0, 1, 0), - (0, 0, 1)),), - 'S4': (((0, 1, 0), - (-1, 0, 0), - (0, 0, -1)), - ((0, -1, 0), - (1, 0, 0), - (0, 0, -1)),), - 'C2z': (((-1, 0, 0), - (0, -1, 0), - (0, 0, 1)),), - 'C2\'': (((-1, 0, 0), - (0, 1, 0), - (0, 0, -1)), - ((1, 0, 0), - (0, -1, 0), - (0, 0, -1)),), - 'sgd': (((0, -1, 0), - (-1, 0, 0), - (0, 0, 1)), - ((0, 1, 0), - (1, 0, 0), - (0, 0, 1)),)}}, - {'rotation_list': ('E', 'S4', 'C2z', 'C2\'\'', 'sgv'), - 'character_table': {'A1': (1, 1, 1, 1, 1), - 'A2': (1, 1, 1, -1, -1), - 'B1': (1, -1, 1, 1, -1), - 'B2': (1, -1, 1, -1, 1), - 'E': (2, 0, -2, 0, 0)}, - 'mapping_table': {'E': (((1, 0, 0), - (0, 1, 0), - (0, 0, 1)),), - 'S4': (((0, 1, 0), - (-1, 0, 0), - (0, 0, -1)), - ((0, -1, 0), - (1, 0, 0), - (0, 0, -1)),), - 'C2z': (((-1, 0, 0), - (0, -1, 0), - (0, 0, 1)),), - 'C2\'\'': (((0, 1, 0), - (1, 0, 0), - (0, 0, -1)), - ((0, -1, 0), - (-1, 0, 0), - (0, 0, -1)),), - 'sgv': (((-1, 0, 0), - (0, 1, 0), - (0, 0, 1)), - ((1, 0, 0), - (0, -1, 0), - (0, 0, 1)),)}}], - + "-42m": [ + { + "rotation_list": ("E", "S4", "C2z", "C2'", "sgd"), + "character_table": { + "A1": (1, 1, 1, 1, 1), + "A2": (1, 1, 1, -1, -1), + "B1": (1, -1, 1, 1, -1), + "B2": (1, -1, 1, -1, 1), + "E": (2, 0, -2, 0, 0), + }, + "mapping_table": { + "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), + "S4": ( + ((0, 1, 0), (-1, 0, 0), (0, 0, -1)), + ((0, -1, 0), (1, 0, 0), (0, 0, -1)), + ), + "C2z": (((-1, 0, 0), (0, -1, 0), (0, 0, 1)),), + "C2'": ( + ((-1, 0, 0), (0, 1, 0), (0, 0, -1)), + ((1, 0, 0), (0, -1, 0), (0, 0, -1)), + ), + "sgd": ( + ((0, -1, 0), (-1, 0, 0), (0, 0, 1)), + ((0, 1, 0), (1, 0, 0), (0, 0, 1)), + ), + }, + }, + { + "rotation_list": ("E", "S4", "C2z", "C2''", "sgv"), + "character_table": { + "A1": (1, 1, 1, 1, 1), + "A2": (1, 1, 1, -1, -1), + "B1": (1, -1, 1, 1, -1), + "B2": (1, -1, 1, -1, 1), + "E": (2, 0, -2, 0, 0), + }, + "mapping_table": { + "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), + "S4": ( + ((0, 1, 0), (-1, 0, 0), (0, 0, -1)), + ((0, -1, 0), (1, 0, 0), (0, 0, -1)), + ), + "C2z": (((-1, 0, 0), (0, -1, 0), (0, 0, 1)),), + "C2''": ( + ((0, 1, 0), (1, 0, 0), (0, 0, -1)), + ((0, -1, 0), (-1, 0, 0), (0, 0, -1)), + ), + "sgv": ( + ((-1, 0, 0), (0, 1, 0), (0, 0, 1)), + ((1, 0, 0), (0, -1, 0), (0, 0, 1)), + ), + }, + }, + ], # D4h (15) - '4/mmm': - [{'rotation_list': ('E', 'C4', 'C2', 'C2\'', 'C2\'\'', 'i', - 'S4', 'sgh', 'sgv', 'sgd'), - 'character_table': {'A1g': (1, 1, 1, 1, 1, 1, 1, 1, 1, 1), - 'A2g': (1, 1, 1, -1, -1, 1, 1, 1, -1, -1), - 'B1g': (1, -1, 1, 1, -1, 1, -1, 1, 1, -1), - 'B2g': (1, -1, 1, -1, 1, 1, -1, 1, -1, 1), - 'Eg': (2, 0, -2, 0, 0, 2, 0, -2, 0, 0), - 'A1u': (1, 1, 1, 1, 1, -1, -1, -1, -1, -1), - 'A2u': (1, 1, 1, -1, -1, -1, -1, -1, 1, 1), - 'B1u': (1, -1, 1, 1, -1, -1, 1, -1, -1, 1), - 'B2u': (1, -1, 1, -1, 1, -1, 1, -1, 1, -1), - 'Eu': (2, 0, -2, 0, 0, -2, 0, 2, 0, 0)}, - 'mapping_table': {'E': (((1, 0, 0), - (0, 1, 0), - (0, 0, 1)),), - 'C4': (((0, -1, 0), - (1, 0, 0), - (0, 0, 1)), - ((0, 1, 0), - (-1, 0, 0), - (0, 0, 1)),), - 'C2': (((-1, 0, 0), - (0, -1, 0), - (0, 0, 1)),), - 'C2\'': (((1, 0, 0), - (0, -1, 0), - (0, 0, -1)), - ((-1, 0, 0), - (0, 1, 0), - (0, 0, -1)),), - 'C2\'\'': (((0, 1, 0), - (1, 0, 0), - (0, 0, -1)), - ((0, -1, 0), - (-1, 0, 0), - (0, 0, -1)),), - 'i': (((-1, 0, 0), - (0, -1, 0), - (0, 0, -1)),), - 'S4': (((0, 1, 0), - (-1, 0, 0), - (0, 0, -1)), - ((0, -1, 0), - (1, 0, 0), - (0, 0, -1)),), - 'sgh': (((1, 0, 0), - (0, 1, 0), - (0, 0, -1)),), - 'sgv': (((-1, 0, 0), - (0, 1, 0), - (0, 0, 1)), - ((1, 0, 0), - (0, -1, 0), - (0, 0, 1)),), - 'sgd': (((0, 1, 0), - (1, 0, 0), - (0, 0, 1)), - ((0, -1, 0), - (-1, 0, 0), - (0, 0, 1)),)}}], - + "4/mmm": [ + { + "rotation_list": ( + "E", + "C4", + "C2", + "C2'", + "C2''", + "i", + "S4", + "sgh", + "sgv", + "sgd", + ), + "character_table": { + "A1g": (1, 1, 1, 1, 1, 1, 1, 1, 1, 1), + "A2g": (1, 1, 1, -1, -1, 1, 1, 1, -1, -1), + "B1g": (1, -1, 1, 1, -1, 1, -1, 1, 1, -1), + "B2g": (1, -1, 1, -1, 1, 1, -1, 1, -1, 1), + "Eg": (2, 0, -2, 0, 0, 2, 0, -2, 0, 0), + "A1u": (1, 1, 1, 1, 1, -1, -1, -1, -1, -1), + "A2u": (1, 1, 1, -1, -1, -1, -1, -1, 1, 1), + "B1u": (1, -1, 1, 1, -1, -1, 1, -1, -1, 1), + "B2u": (1, -1, 1, -1, 1, -1, 1, -1, 1, -1), + "Eu": (2, 0, -2, 0, 0, -2, 0, 2, 0, 0), + }, + "mapping_table": { + "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), + "C4": ( + ((0, -1, 0), (1, 0, 0), (0, 0, 1)), + ((0, 1, 0), (-1, 0, 0), (0, 0, 1)), + ), + "C2": (((-1, 0, 0), (0, -1, 0), (0, 0, 1)),), + "C2'": ( + ((1, 0, 0), (0, -1, 0), (0, 0, -1)), + ((-1, 0, 0), (0, 1, 0), (0, 0, -1)), + ), + "C2''": ( + ((0, 1, 0), (1, 0, 0), (0, 0, -1)), + ((0, -1, 0), (-1, 0, 0), (0, 0, -1)), + ), + "i": (((-1, 0, 0), (0, -1, 0), (0, 0, -1)),), + "S4": ( + ((0, 1, 0), (-1, 0, 0), (0, 0, -1)), + ((0, -1, 0), (1, 0, 0), (0, 0, -1)), + ), + "sgh": (((1, 0, 0), (0, 1, 0), (0, 0, -1)),), + "sgv": ( + ((-1, 0, 0), (0, 1, 0), (0, 0, 1)), + ((1, 0, 0), (0, -1, 0), (0, 0, 1)), + ), + "sgd": ( + ((0, 1, 0), (1, 0, 0), (0, 0, 1)), + ((0, -1, 0), (-1, 0, 0), (0, 0, 1)), + ), + }, + } + ], # C3 (16) - '3': - [{'rotation_list': ('E', 'C3'), - 'character_table': {'A': (1, 1), - 'E': (2, -1)}, - 'mapping_table': {'E': (((1, 0, 0), - (0, 1, 0), - (0, 0, 1)),), - 'C3': (((0, -1, 0), - (1, -1, 0), - (0, 0, 1)), - ((-1, 1, 0), - (-1, 0, 0), - (0, 0, 1)),)}}], - + "3": [ + { + "rotation_list": ("E", "C3"), + "character_table": {"A": (1, 1), "E": (2, -1)}, + "mapping_table": { + "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), + "C3": ( + ((0, -1, 0), (1, -1, 0), (0, 0, 1)), + ((-1, 1, 0), (-1, 0, 0), (0, 0, 1)), + ), + }, + } + ], # S6 (17) - '-3': - [{'rotation_list': ('E', 'C3', 'i', 'S6'), - 'character_table': {'Ag': (1, 1, 1, 1), - 'Eg': (2, -1, 2, -1), - 'Au': (1, 1, -1, -1), - 'Eu': (2, -1, -2, 1)}, - 'mapping_table': {'E': (((1, 0, 0), - (0, 1, 0), - (0, 0, 1)),), - 'C3': (((0, -1, 0), - (1, -1, 0), - (0, 0, 1)), - ((-1, 1, 0), - (-1, 0, 0), - (0, 0, 1)),), - 'i': (((-1, 0, 0), - (0, -1, 0), - (0, 0, -1)),), - 'S6': (((0, 1, 0), - (-1, 1, 0), - (0, 0, -1)), - ((1, -1, 0), - (1, 0, 0), - (0, 0, -1)))}}], - + "-3": [ + { + "rotation_list": ("E", "C3", "i", "S6"), + "character_table": { + "Ag": (1, 1, 1, 1), + "Eg": (2, -1, 2, -1), + "Au": (1, 1, -1, -1), + "Eu": (2, -1, -2, 1), + }, + "mapping_table": { + "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), + "C3": ( + ((0, -1, 0), (1, -1, 0), (0, 0, 1)), + ((-1, 1, 0), (-1, 0, 0), (0, 0, 1)), + ), + "i": (((-1, 0, 0), (0, -1, 0), (0, 0, -1)),), + "S6": ( + ((0, 1, 0), (-1, 1, 0), (0, 0, -1)), + ((1, -1, 0), (1, 0, 0), (0, 0, -1)), + ), + }, + } + ], # D3 (18) - '32': - [{'rotation_list': ('E', 'C3', 'C2\''), - 'character_table': {'A1': (1, 1, 1), - 'A2': (1, 1, -1), - 'E': (2, -1, 0)}, - 'mapping_table': {'E': (((1, 0, 0), - (0, 1, 0), - (0, 0, 1)),), - 'C3': (((0, -1, 0), - (1, -1, 0), - (0, 0, 1)), - ((-1, 1, 0), - (-1, 0, 0), - (0, 0, 1)),), - 'C2\'': (((0, 1, 0), - (1, 0, 0), - (0, 0, -1)), - ((1, -1, 0), - (0, -1, 0), - (0, 0, -1)), - ((-1, 0, 0), - (-1, 1, 0), - (0, 0, -1)),)}}], - + "32": [ + { + "rotation_list": ("E", "C3", "C2'"), + "character_table": {"A1": (1, 1, 1), "A2": (1, 1, -1), "E": (2, -1, 0)}, + "mapping_table": { + "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), + "C3": ( + ((0, -1, 0), (1, -1, 0), (0, 0, 1)), + ((-1, 1, 0), (-1, 0, 0), (0, 0, 1)), + ), + "C2'": ( + ((0, 1, 0), (1, 0, 0), (0, 0, -1)), + ((1, -1, 0), (0, -1, 0), (0, 0, -1)), + ((-1, 0, 0), (-1, 1, 0), (0, 0, -1)), + ), + }, + } + ], # C3v (19) - '3m': - [{'rotation_list': ('E', 'C3', 'sgv'), - 'character_table': {'A1': (1, 1, 1), - 'A2': (1, 1, -1), - 'E': (2, -1, 0)}, - 'mapping_table': {'E': (((1, 0, 0), - (0, 1, 0), - (0, 0, 1)),), - 'C3': (((0, -1, 0), - (1, -1, 0), - (0, 0, 1)), - ((-1, 1, 0), - (-1, 0, 0), - (0, 0, 1)),), - 'sgv': (((0, -1, 0), - (-1, 0, 0), - (0, 0, 1)), - ((-1, 1, 0), - (0, 1, 0), - (0, 0, 1)), - ((1, 0, 0), - (1, -1, 0), - (0, 0, 1)),)}}], - + "3m": [ + { + "rotation_list": ("E", "C3", "sgv"), + "character_table": {"A1": (1, 1, 1), "A2": (1, 1, -1), "E": (2, -1, 0)}, + "mapping_table": { + "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), + "C3": ( + ((0, -1, 0), (1, -1, 0), (0, 0, 1)), + ((-1, 1, 0), (-1, 0, 0), (0, 0, 1)), + ), + "sgv": ( + ((0, -1, 0), (-1, 0, 0), (0, 0, 1)), + ((-1, 1, 0), (0, 1, 0), (0, 0, 1)), + ((1, 0, 0), (1, -1, 0), (0, 0, 1)), + ), + }, + } + ], # D3d (20) - '-3m': - [{'rotation_list': ('E', 'C3', 'C2\'', 'i', 'S6', 'sgd'), - 'character_table': {'A1g': (1, 1, 1, 1, 1, 1), - 'A2g': (1, 1, -1, 1, 1, -1), - 'Eg': (2, -1, 0, 2, -1, 0), - 'A1u': (1, 1, 1, -1, -1, -1), - 'A2u': (1, 1, -1, -1, -1, 1), - 'Eu': (2, -1, 0, -2, 1, 0)}, - 'mapping_table': {'E': (((1, 0, 0), - (0, 1, 0), - (0, 0, 1)),), - 'C3': (((0, -1, 0), - (1, -1, 0), - (0, 0, 1)), - ((-1, 1, 0), - (-1, 0, 0), - (0, 0, 1)),), - 'C2\'': (((0, 1, 0), - (1, 0, 0), - (0, 0, -1)), - ((1, -1, 0), - (0, -1, 0), - (0, 0, -1)), - ((-1, 0, 0), - (-1, 1, 0), - (0, 0, -1)),), - 'i': (((-1, 0, 0), - (0, -1, 0), - (0, 0, -1)),), - 'S6': (((0, 1, 0), - (-1, 1, 0), - (0, 0, -1)), - ((1, -1, 0), - (1, 0, 0), - (0, 0, -1)),), - 'sgd': (((0, -1, 0), - (-1, 0, 0), - (0, 0, 1)), - ((-1, 1, 0), - (0, 1, 0), - (0, 0, 1)), - ((1, 0, 0), - (1, -1, 0), - (0, 0, 1)),)}}, - {'rotation_list': ('E', 'C3', 'C2\'', 'i', 'S6', 'sgd'), - 'character_table': {'A1g': (1, 1, 1, 1, 1, 1), - 'A2g': (1, 1, -1, 1, 1, -1), - 'Eg': (2, -1, 0, 2, -1, 0), - 'A1u': (1, 1, 1, -1, -1, -1), - 'A2u': (1, 1, -1, -1, -1, 1), - 'Eu': (2, -1, 0, -2, 1, 0)}, - 'mapping_table': {'E': (((1, 0, 0), - (0, 1, 0), - (0, 0, 1)),), - 'C3': (((0, -1, 0), - (1, -1, 0), - (0, 0, 1)), - ((-1, 1, 0), - (-1, 0, 0), - (0, 0, 1)),), - 'C2\'': (((0, -1, 0), - (-1, 0, 0), - (0, 0, -1)), - ((-1, 1, 0), - (0, 1, 0), - (0, 0, -1)), - ((1, 0, 0), - (1, -1, 0), - (0, 0, -1)),), - 'i': (((-1, 0, 0), - (0, -1, 0), - (0, 0, -1)),), - 'S6': (((0, 1, 0), - (-1, 1, 0), - (0, 0, -1)), - ((1, -1, 0), - (1, 0, 0), - (0, 0, -1)),), - 'sgd': (((0, 1, 0), - (1, 0, 0), - (0, 0, 1)), - ((1, -1, 0), - (0, -1, 0), - (0, 0, 1)), - ((-1, 0, 0), - (-1, 1, 0), - (0, 0, 1)),)}}], - + "-3m": [ + { + "rotation_list": ("E", "C3", "C2'", "i", "S6", "sgd"), + "character_table": { + "A1g": (1, 1, 1, 1, 1, 1), + "A2g": (1, 1, -1, 1, 1, -1), + "Eg": (2, -1, 0, 2, -1, 0), + "A1u": (1, 1, 1, -1, -1, -1), + "A2u": (1, 1, -1, -1, -1, 1), + "Eu": (2, -1, 0, -2, 1, 0), + }, + "mapping_table": { + "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), + "C3": ( + ((0, -1, 0), (1, -1, 0), (0, 0, 1)), + ((-1, 1, 0), (-1, 0, 0), (0, 0, 1)), + ), + "C2'": ( + ((0, 1, 0), (1, 0, 0), (0, 0, -1)), + ((1, -1, 0), (0, -1, 0), (0, 0, -1)), + ((-1, 0, 0), (-1, 1, 0), (0, 0, -1)), + ), + "i": (((-1, 0, 0), (0, -1, 0), (0, 0, -1)),), + "S6": ( + ((0, 1, 0), (-1, 1, 0), (0, 0, -1)), + ((1, -1, 0), (1, 0, 0), (0, 0, -1)), + ), + "sgd": ( + ((0, -1, 0), (-1, 0, 0), (0, 0, 1)), + ((-1, 1, 0), (0, 1, 0), (0, 0, 1)), + ((1, 0, 0), (1, -1, 0), (0, 0, 1)), + ), + }, + }, + { + "rotation_list": ("E", "C3", "C2'", "i", "S6", "sgd"), + "character_table": { + "A1g": (1, 1, 1, 1, 1, 1), + "A2g": (1, 1, -1, 1, 1, -1), + "Eg": (2, -1, 0, 2, -1, 0), + "A1u": (1, 1, 1, -1, -1, -1), + "A2u": (1, 1, -1, -1, -1, 1), + "Eu": (2, -1, 0, -2, 1, 0), + }, + "mapping_table": { + "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), + "C3": ( + ((0, -1, 0), (1, -1, 0), (0, 0, 1)), + ((-1, 1, 0), (-1, 0, 0), (0, 0, 1)), + ), + "C2'": ( + ((0, -1, 0), (-1, 0, 0), (0, 0, -1)), + ((-1, 1, 0), (0, 1, 0), (0, 0, -1)), + ((1, 0, 0), (1, -1, 0), (0, 0, -1)), + ), + "i": (((-1, 0, 0), (0, -1, 0), (0, 0, -1)),), + "S6": ( + ((0, 1, 0), (-1, 1, 0), (0, 0, -1)), + ((1, -1, 0), (1, 0, 0), (0, 0, -1)), + ), + "sgd": ( + ((0, 1, 0), (1, 0, 0), (0, 0, 1)), + ((1, -1, 0), (0, -1, 0), (0, 0, 1)), + ((-1, 0, 0), (-1, 1, 0), (0, 0, 1)), + ), + }, + }, + ], # C6 (21) - '6': - [{'rotation_list': ('E', 'C6', 'C3', 'C2'), - 'character_table': {'A': (1, 1, 1, 1), - 'B': (1, -1, 1, -1), - 'E1': (2, 1, -1, -2), - 'E2': (2, -1, -1, 2)}, - 'mapping_table': {'E': (((1, 0, 0), - (0, 1, 0), - (0, 0, 1)),), - 'C6': (((1, -1, 0), - (1, 0, 0), - (0, 0, 1)), - ((0, 1, 0), - (-1, 1, 0), - (0, 0, 1)),), - 'C3': (((0, -1, 0), - (1, -1, 0), - (0, 0, 1)), - ((-1, 1, 0), - (-1, 0, 0), - (0, 0, 1)),), - 'C2': (((-1, 0, 0), - (0, -1, 0), - (0, 0, 1)),)}}], - + "6": [ + { + "rotation_list": ("E", "C6", "C3", "C2"), + "character_table": { + "A": (1, 1, 1, 1), + "B": (1, -1, 1, -1), + "E1": (2, 1, -1, -2), + "E2": (2, -1, -1, 2), + }, + "mapping_table": { + "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), + "C6": ( + ((1, -1, 0), (1, 0, 0), (0, 0, 1)), + ((0, 1, 0), (-1, 1, 0), (0, 0, 1)), + ), + "C3": ( + ((0, -1, 0), (1, -1, 0), (0, 0, 1)), + ((-1, 1, 0), (-1, 0, 0), (0, 0, 1)), + ), + "C2": (((-1, 0, 0), (0, -1, 0), (0, 0, 1)),), + }, + } + ], # C3h (22) - '-6': - [{'rotation_list': ('E', 'C3', 'sgh', 'S3'), - 'character_table': {'A\'': (1, 1, 1, 1), - 'E\'': (2, -1, 2, -1), - 'A\'\'': (1, 1, -1, -1), - 'E\'\'': (2, -1, -2, 1)}, - 'mapping_table': {'E': (((1, 0, 0), - (0, 1, 0), - (0, 0, 1)),), - 'C3': (((0, -1, 0), - (1, -1, 0), - (0, 0, 1)), - ((-1, 1, 0), - (-1, 0, 0), - (0, 0, 1)),), - 'sgh': (((1, 0, 0), - (0, 1, 0), - (0, 0, -1)),), - 'S3': (((-1, 1, 0), - (-1, 0, 0), - (0, 0, -1)), - ((0, -1, 0), - (1, -1, 0), - (0, 0, -1)),)}}], - + "-6": [ + { + "rotation_list": ("E", "C3", "sgh", "S3"), + "character_table": { + "A'": (1, 1, 1, 1), + "E'": (2, -1, 2, -1), + "A''": (1, 1, -1, -1), + "E''": (2, -1, -2, 1), + }, + "mapping_table": { + "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), + "C3": ( + ((0, -1, 0), (1, -1, 0), (0, 0, 1)), + ((-1, 1, 0), (-1, 0, 0), (0, 0, 1)), + ), + "sgh": (((1, 0, 0), (0, 1, 0), (0, 0, -1)),), + "S3": ( + ((-1, 1, 0), (-1, 0, 0), (0, 0, -1)), + ((0, -1, 0), (1, -1, 0), (0, 0, -1)), + ), + }, + } + ], # C6h (23) - '6/m': - [{'rotation_list': ('E', 'C6', 'C3', 'C2', 'i', 'S3', 'S6', 'sgh'), - 'character_table': {'Ag': (1, 1, 1, 1, 1, 1, 1, 1), - 'Bg': (1, -1, 1, -1, 1, -1, 1, -1), - 'E1g': (2, 1, -1, -2, 2, 1, -1, -2), - 'E2g': (2, -1, -1, 2, 2, -1, -1, 2), - 'Au': (1, 1, 1, 1, -1, -1, -1, -1), - 'Bu': (1, -1, 1, -1, -1, 1, -1, 1), - 'E1u': (2, 1, -1, -2, -2, -1, 1, 2), - 'E2u': (2, -1, -1, 2, -2, 1, 1, -2)}, - 'mapping_table': {'E': (((1, 0, 0), - (0, 1, 0), - (0, 0, 1)),), - 'C6': (((1, -1, 0), - (1, 0, 0), - (0, 0, 1)), - ((0, 1, 0), - (-1, 1, 0), - (0, 0, 1)),), - 'C3': (((0, -1, 0), - (1, -1, 0), - (0, 0, 1)), - ((-1, 1, 0), - (-1, 0, 0), - (0, 0, 1)),), - 'C2': (((-1, 0, 0), - (0, -1, 0), - (0, 0, 1)),), - 'i': (((-1, 0, 0), - (0, -1, 0), - (0, 0, -1)),), - 'S3': (((-1, 1, 0), - (-1, 0, 0), - (0, 0, -1)), - ((0, -1, 0), - (1, -1, 0), - (0, 0, -1)),), - 'S6': (((0, 1, 0), - (-1, 1, 0), - (0, 0, -1)), - ((1, -1, 0), - (1, 0, 0), - (0, 0, -1)),), - 'sgh': (((1, 0, 0), - (0, 1, 0), - (0, 0, -1)),)}}], - + "6/m": [ + { + "rotation_list": ("E", "C6", "C3", "C2", "i", "S3", "S6", "sgh"), + "character_table": { + "Ag": (1, 1, 1, 1, 1, 1, 1, 1), + "Bg": (1, -1, 1, -1, 1, -1, 1, -1), + "E1g": (2, 1, -1, -2, 2, 1, -1, -2), + "E2g": (2, -1, -1, 2, 2, -1, -1, 2), + "Au": (1, 1, 1, 1, -1, -1, -1, -1), + "Bu": (1, -1, 1, -1, -1, 1, -1, 1), + "E1u": (2, 1, -1, -2, -2, -1, 1, 2), + "E2u": (2, -1, -1, 2, -2, 1, 1, -2), + }, + "mapping_table": { + "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), + "C6": ( + ((1, -1, 0), (1, 0, 0), (0, 0, 1)), + ((0, 1, 0), (-1, 1, 0), (0, 0, 1)), + ), + "C3": ( + ((0, -1, 0), (1, -1, 0), (0, 0, 1)), + ((-1, 1, 0), (-1, 0, 0), (0, 0, 1)), + ), + "C2": (((-1, 0, 0), (0, -1, 0), (0, 0, 1)),), + "i": (((-1, 0, 0), (0, -1, 0), (0, 0, -1)),), + "S3": ( + ((-1, 1, 0), (-1, 0, 0), (0, 0, -1)), + ((0, -1, 0), (1, -1, 0), (0, 0, -1)), + ), + "S6": ( + ((0, 1, 0), (-1, 1, 0), (0, 0, -1)), + ((1, -1, 0), (1, 0, 0), (0, 0, -1)), + ), + "sgh": (((1, 0, 0), (0, 1, 0), (0, 0, -1)),), + }, + } + ], # D6 (24) - '622': - [{'rotation_list': ('E', 'C6', 'C3', 'C2', 'C2\'', 'C2\'\''), - 'character_table': {'A1': (1, 1, 1, 1, 1, 1), - 'A2': (1, 1, 1, 1, -1, -1), - 'B1': (1, -1, 1, -1, 1, -1), - 'B2': (1, -1, 1, -1, -1, 1), - 'E1': (2, 1, -1, -2, 0, 0), - 'E2': (2, -1, -1, 2, 0, 0)}, - 'mapping_table': {'E': (((1, 0, 0), - (0, 1, 0), - (0, 0, 1)),), - 'C6': (((1, -1, 0), - (1, 0, 0), - (0, 0, 1)), - ((0, 1, 0), - (-1, 1, 0), - (0, 0, 1)),), - 'C3': (((0, -1, 0), - (1, -1, 0), - (0, 0, 1)), - ((-1, 1, 0), - (-1, 0, 0), - (0, 0, 1)),), - 'C2': (((-1, 0, 0), - (0, -1, 0), - (0, 0, 1)),), - 'C2\'': (((0, 1, 0), - (1, 0, 0), - (0, 0, -1)), - ((1, -1, 0), - (0, -1, 0), - (0, 0, -1)), - ((-1, 0, 0), - (-1, 1, 0), - (0, 0, -1)),), - 'C2\'\'': (((0, -1, 0), - (-1, 0, 0), - (0, 0, -1)), - ((-1, 1, 0), - (0, 1, 0), - (0, 0, -1)), - ((1, 0, 0), - (1, -1, 0), - (0, 0, -1)),)}}], - + "622": [ + { + "rotation_list": ("E", "C6", "C3", "C2", "C2'", "C2''"), + "character_table": { + "A1": (1, 1, 1, 1, 1, 1), + "A2": (1, 1, 1, 1, -1, -1), + "B1": (1, -1, 1, -1, 1, -1), + "B2": (1, -1, 1, -1, -1, 1), + "E1": (2, 1, -1, -2, 0, 0), + "E2": (2, -1, -1, 2, 0, 0), + }, + "mapping_table": { + "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), + "C6": ( + ((1, -1, 0), (1, 0, 0), (0, 0, 1)), + ((0, 1, 0), (-1, 1, 0), (0, 0, 1)), + ), + "C3": ( + ((0, -1, 0), (1, -1, 0), (0, 0, 1)), + ((-1, 1, 0), (-1, 0, 0), (0, 0, 1)), + ), + "C2": (((-1, 0, 0), (0, -1, 0), (0, 0, 1)),), + "C2'": ( + ((0, 1, 0), (1, 0, 0), (0, 0, -1)), + ((1, -1, 0), (0, -1, 0), (0, 0, -1)), + ((-1, 0, 0), (-1, 1, 0), (0, 0, -1)), + ), + "C2''": ( + ((0, -1, 0), (-1, 0, 0), (0, 0, -1)), + ((-1, 1, 0), (0, 1, 0), (0, 0, -1)), + ((1, 0, 0), (1, -1, 0), (0, 0, -1)), + ), + }, + } + ], # C6v (25) - '6mm': - [{'rotation_list': ('E', 'C6', 'C3', 'C2', 'sgv', 'sgd'), - 'character_table': {'A1': (1, 1, 1, 1, 1, 1), - 'A2': (1, 1, 1, 1, -1, -1), - 'B1': (1, -1, 1, -1, 1, -1), - 'B2': (1, -1, 1, -1, -1, 1), - 'E1': (2, 1, -1, -2, 0, 0), - 'E2': (2, -1, -1, 2, 0, 0)}, - 'mapping_table': {'E': (((1, 0, 0), - (0, 1, 0), - (0, 0, 1)),), - 'C6': (((1, -1, 0), - (1, 0, 0), - (0, 0, 1)), - ((0, 1, 0), - (-1, 1, 0), - (0, 0, 1)),), - 'C3': (((0, -1, 0), - (1, -1, 0), - (0, 0, 1)), - ((-1, 1, 0), - (-1, 0, 0), - (0, 0, 1)),), - 'C2': (((-1, 0, 0), - (0, -1, 0), - (0, 0, 1)),), - 'sgv': (((0, -1, 0), - (-1, 0, 0), - (0, 0, 1)), - ((-1, 1, 0), - (0, 1, 0), - (0, 0, 1)), - ((1, 0, 0), - (1, -1, 0), - (0, 0, 1)),), - 'sgd': (((0, 1, 0), - (1, 0, 0), - (0, 0, 1)), - ((1, -1, 0), - (0, -1, 0), - (0, 0, 1)), - ((-1, 0, 0), - (-1, 1, 0), - (0, 0, 1)),)}}], - + "6mm": [ + { + "rotation_list": ("E", "C6", "C3", "C2", "sgv", "sgd"), + "character_table": { + "A1": (1, 1, 1, 1, 1, 1), + "A2": (1, 1, 1, 1, -1, -1), + "B1": (1, -1, 1, -1, 1, -1), + "B2": (1, -1, 1, -1, -1, 1), + "E1": (2, 1, -1, -2, 0, 0), + "E2": (2, -1, -1, 2, 0, 0), + }, + "mapping_table": { + "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), + "C6": ( + ((1, -1, 0), (1, 0, 0), (0, 0, 1)), + ((0, 1, 0), (-1, 1, 0), (0, 0, 1)), + ), + "C3": ( + ((0, -1, 0), (1, -1, 0), (0, 0, 1)), + ((-1, 1, 0), (-1, 0, 0), (0, 0, 1)), + ), + "C2": (((-1, 0, 0), (0, -1, 0), (0, 0, 1)),), + "sgv": ( + ((0, -1, 0), (-1, 0, 0), (0, 0, 1)), + ((-1, 1, 0), (0, 1, 0), (0, 0, 1)), + ((1, 0, 0), (1, -1, 0), (0, 0, 1)), + ), + "sgd": ( + ((0, 1, 0), (1, 0, 0), (0, 0, 1)), + ((1, -1, 0), (0, -1, 0), (0, 0, 1)), + ((-1, 0, 0), (-1, 1, 0), (0, 0, 1)), + ), + }, + } + ], # D3h (26) - '-6m2': - [{'rotation_list': ('E', 'C3', 'C\'2', 'sgh', 'S3', 'sgv'), - 'character_table': {'A1\'': (1, 1, 1, 1, 1, 1), - 'A2\'': (1, 1, -1, 1, 1, -1), - 'E\'': (2, -1, 0, 2, -1, 0), - 'A1\'\'': (1, 1, 1, -1, -1, -1), - 'A2\'\'': (1, 1, -1, -1, -1, 1), - 'E\'\'': (2, -1, 0, -2, 1, 0)}, - 'mapping_table': {'E': (((1, 0, 0), - (0, 1, 0), - (0, 0, 1)),), - 'C3': (((0, -1, 0), - (1, -1, 0), - (0, 0, 1)), - ((-1, 1, 0), - (-1, 0, 0), - (0, 0, 1)),), - 'C\'2': (((0, -1, 0), - (-1, 0, 0), - (0, 0, -1)), - ((1, 0, 0), - (1, -1, 0), - (0, 0, -1)), - ((-1, 1, 0), - (0, 1, 0), - (0, 0, -1)),), - 'sgh': (((1, 0, 0), - (0, 1, 0), - (0, 0, -1)),), - 'S3': (((0, -1, 0), - (1, -1, 0), - (0, 0, -1)), - ((-1, 1, 0), - (-1, 0, 0), - (0, 0, -1)),), - 'sgv': (((0, -1, 0), - (-1, 0, 0), - (0, 0, 1)), - ((1, 0, 0), - (1, -1, 0), - (0, 0, 1)), - ((-1, 1, 0), - (0, 1, 0), - (0, 0, 1)),)}}], - + "-6m2": [ + { + "rotation_list": ("E", "C3", "C'2", "sgh", "S3", "sgv"), + "character_table": { + "A1'": (1, 1, 1, 1, 1, 1), + "A2'": (1, 1, -1, 1, 1, -1), + "E'": (2, -1, 0, 2, -1, 0), + "A1''": (1, 1, 1, -1, -1, -1), + "A2''": (1, 1, -1, -1, -1, 1), + "E''": (2, -1, 0, -2, 1, 0), + }, + "mapping_table": { + "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), + "C3": ( + ((0, -1, 0), (1, -1, 0), (0, 0, 1)), + ((-1, 1, 0), (-1, 0, 0), (0, 0, 1)), + ), + "C'2": ( + ((0, -1, 0), (-1, 0, 0), (0, 0, -1)), + ((1, 0, 0), (1, -1, 0), (0, 0, -1)), + ((-1, 1, 0), (0, 1, 0), (0, 0, -1)), + ), + "sgh": (((1, 0, 0), (0, 1, 0), (0, 0, -1)),), + "S3": ( + ((0, -1, 0), (1, -1, 0), (0, 0, -1)), + ((-1, 1, 0), (-1, 0, 0), (0, 0, -1)), + ), + "sgv": ( + ((0, -1, 0), (-1, 0, 0), (0, 0, 1)), + ((1, 0, 0), (1, -1, 0), (0, 0, 1)), + ((-1, 1, 0), (0, 1, 0), (0, 0, 1)), + ), + }, + } + ], # D6h (27) - '6/mmm': - [{'rotation_list': ('E', 'C6', 'C3', 'C2', 'C2\'', 'C2\'\'', - 'i', 'S3', 'S6', 'sgh', 'sgd', 'sgv'), - 'character_table': {'A1g': (1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1), - 'A2g': (1, 1, 1, 1, -1, -1, 1, 1, 1, 1, -1, -1), - 'B1g': (1, -1, 1, -1, 1, -1, 1, -1, 1, -1, 1, -1), - 'B2g': (1, -1, 1, -1, -1, 1, 1, -1, 1, -1, -1, 1), - 'E1g': (2, 1, -1, -2, 0, 0, 2, 1, -1, -2, 0, 0), - 'E2g': (2, -1, -1, 2, 0, 0, 2, -1, -1, 2, 0, 0), - 'A1u': (1, 1, 1, 1, 1, 1, -1, -1, -1, -1, -1, -1), - 'A2u': (1, 1, 1, 1, -1, -1, -1, -1, -1, -1, 1, 1), - 'B1u': (1, -1, 1, -1, 1, -1, -1, 1, -1, 1, -1, 1), - 'B2u': (1, -1, 1, -1, -1, 1, -1, 1, -1, 1, 1, -1), - 'E1u': (2, 1, -1, -2, 0, 0, -2, -1, 1, 2, 0, 0), - 'E2u': (2, -1, -1, 2, 0, 0, -2, 1, 1, -2, 0, 0)}, - 'mapping_table': {'E': (((1, 0, 0), - (0, 1, 0), - (0, 0, 1)),), - 'C6': (((1, -1, 0), - (1, 0, 0), - (0, 0, 1)), - ((0, 1, 0), - (-1, 1, 0), - (0, 0, 1)),), - 'C3': (((0, -1, 0), - (1, -1, 0), - (0, 0, 1)), - ((-1, 1, 0), - (-1, 0, 0), - (0, 0, 1)),), - 'C2': (((-1, 0, 0), - (0, -1, 0), - (0, 0, 1)),), - 'C2\'': (((0, 1, 0), - (1, 0, 0), - (0, 0, -1)), - ((1, -1, 0), - (0, -1, 0), - (0, 0, -1)), - ((-1, 0, 0), - (-1, 1, 0), - (0, 0, -1)),), - 'C2\'\'': (((0, -1, 0), - (-1, 0, 0), - (0, 0, -1)), - ((-1, 1, 0), - (0, 1, 0), - (0, 0, -1)), - ((1, 0, 0), - (1, -1, 0), - (0, 0, -1)),), - 'i': (((-1, 0, 0), - (0, -1, 0), - (0, 0, -1)),), - 'S3': (((-1, 1, 0), - (-1, 0, 0), - (0, 0, -1)), - ((0, -1, 0), - (1, -1, 0), - (0, 0, -1)),), - 'S6': (((0, 1, 0), - (-1, 1, 0), - (0, 0, -1)), - ((1, -1, 0), - (1, 0, 0), - (0, 0, -1)),), - 'sgh': (((1, 0, 0), - (0, 1, 0), - (0, 0, -1)),), - 'sgv': (((0, 1, 0), - (1, 0, 0), - (0, 0, 1)), - ((1, -1, 0), - (0, -1, 0), - (0, 0, 1)), - ((-1, 0, 0), - (-1, 1, 0), - (0, 0, 1)),), - 'sgd': (((0, -1, 0), - (-1, 0, 0), - (0, 0, 1)), - ((-1, 1, 0), - (0, 1, 0), - (0, 0, 1)), - ((1, 0, 0), - (1, -1, 0), - (0, 0, 1)),)}}], - + "6/mmm": [ + { + "rotation_list": ( + "E", + "C6", + "C3", + "C2", + "C2'", + "C2''", + "i", + "S3", + "S6", + "sgh", + "sgd", + "sgv", + ), + "character_table": { + "A1g": (1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1), + "A2g": (1, 1, 1, 1, -1, -1, 1, 1, 1, 1, -1, -1), + "B1g": (1, -1, 1, -1, 1, -1, 1, -1, 1, -1, 1, -1), + "B2g": (1, -1, 1, -1, -1, 1, 1, -1, 1, -1, -1, 1), + "E1g": (2, 1, -1, -2, 0, 0, 2, 1, -1, -2, 0, 0), + "E2g": (2, -1, -1, 2, 0, 0, 2, -1, -1, 2, 0, 0), + "A1u": (1, 1, 1, 1, 1, 1, -1, -1, -1, -1, -1, -1), + "A2u": (1, 1, 1, 1, -1, -1, -1, -1, -1, -1, 1, 1), + "B1u": (1, -1, 1, -1, 1, -1, -1, 1, -1, 1, -1, 1), + "B2u": (1, -1, 1, -1, -1, 1, -1, 1, -1, 1, 1, -1), + "E1u": (2, 1, -1, -2, 0, 0, -2, -1, 1, 2, 0, 0), + "E2u": (2, -1, -1, 2, 0, 0, -2, 1, 1, -2, 0, 0), + }, + "mapping_table": { + "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), + "C6": ( + ((1, -1, 0), (1, 0, 0), (0, 0, 1)), + ((0, 1, 0), (-1, 1, 0), (0, 0, 1)), + ), + "C3": ( + ((0, -1, 0), (1, -1, 0), (0, 0, 1)), + ((-1, 1, 0), (-1, 0, 0), (0, 0, 1)), + ), + "C2": (((-1, 0, 0), (0, -1, 0), (0, 0, 1)),), + "C2'": ( + ((0, 1, 0), (1, 0, 0), (0, 0, -1)), + ((1, -1, 0), (0, -1, 0), (0, 0, -1)), + ((-1, 0, 0), (-1, 1, 0), (0, 0, -1)), + ), + "C2''": ( + ((0, -1, 0), (-1, 0, 0), (0, 0, -1)), + ((-1, 1, 0), (0, 1, 0), (0, 0, -1)), + ((1, 0, 0), (1, -1, 0), (0, 0, -1)), + ), + "i": (((-1, 0, 0), (0, -1, 0), (0, 0, -1)),), + "S3": ( + ((-1, 1, 0), (-1, 0, 0), (0, 0, -1)), + ((0, -1, 0), (1, -1, 0), (0, 0, -1)), + ), + "S6": ( + ((0, 1, 0), (-1, 1, 0), (0, 0, -1)), + ((1, -1, 0), (1, 0, 0), (0, 0, -1)), + ), + "sgh": (((1, 0, 0), (0, 1, 0), (0, 0, -1)),), + "sgv": ( + ((0, 1, 0), (1, 0, 0), (0, 0, 1)), + ((1, -1, 0), (0, -1, 0), (0, 0, 1)), + ((-1, 0, 0), (-1, 1, 0), (0, 0, 1)), + ), + "sgd": ( + ((0, -1, 0), (-1, 0, 0), (0, 0, 1)), + ((-1, 1, 0), (0, 1, 0), (0, 0, 1)), + ((1, 0, 0), (1, -1, 0), (0, 0, 1)), + ), + }, + } + ], # T (28) - '23': - [{'rotation_list': ('E', 'C3', 'C2'), - 'character_table': {'A': (1, 1, 1), - 'E': (2, -1, 2), - 'T': (3, 0, -1)}, - 'mapping_table': {'E': (((1, 0, 0), - (0, 1, 0), - (0, 0, 1)),), - 'C3': (((0, 0, 1), - (1, 0, 0), - (0, 1, 0)), - ((0, 0, 1), - (-1, 0, 0), - (0, -1, 0)), - ((0, 0, -1), - (-1, 0, 0), - (0, 1, 0)), - ((0, 0, -1), - (1, 0, 0), - (0, -1, 0)), - ((0, 1, 0), - (0, 0, 1), - (1, 0, 0)), - ((0, -1, 0), - (0, 0, 1), - (-1, 0, 0)), - ((0, 1, 0), - (0, 0, -1), - (-1, 0, 0)), - ((0, -1, 0), - (0, 0, -1), - (1, 0, 0)),), - 'C2': (((-1, 0, 0), - (0, -1, 0), - (0, 0, 1)), - ((-1, 0, 0), - (0, 1, 0), - (0, 0, -1)), - ((1, 0, 0), - (0, -1, 0), - (0, 0, -1)),)}}], - + "23": [ + { + "rotation_list": ("E", "C3", "C2"), + "character_table": {"A": (1, 1, 1), "E": (2, -1, 2), "T": (3, 0, -1)}, + "mapping_table": { + "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), + "C3": ( + ((0, 0, 1), (1, 0, 0), (0, 1, 0)), + ((0, 0, 1), (-1, 0, 0), (0, -1, 0)), + ((0, 0, -1), (-1, 0, 0), (0, 1, 0)), + ((0, 0, -1), (1, 0, 0), (0, -1, 0)), + ((0, 1, 0), (0, 0, 1), (1, 0, 0)), + ((0, -1, 0), (0, 0, 1), (-1, 0, 0)), + ((0, 1, 0), (0, 0, -1), (-1, 0, 0)), + ((0, -1, 0), (0, 0, -1), (1, 0, 0)), + ), + "C2": ( + ((-1, 0, 0), (0, -1, 0), (0, 0, 1)), + ((-1, 0, 0), (0, 1, 0), (0, 0, -1)), + ((1, 0, 0), (0, -1, 0), (0, 0, -1)), + ), + }, + } + ], # Th (29) - 'm-3': - [{'rotation_list': ('E', 'C3', 'C2', 'i', 'S6', 'sgh'), - 'character_table': {'Ag': (1, 1, 1, 1, 1, 1), - 'Au': (1, 1, 1, -1, -1, -1), - 'Eg': (2, -1, 2, 2, -1, 2), - 'Eu': (2, -1, 2, -2, 1, -2), - 'Tg': (3, 0, -1, 3, 0, -1), - 'Tu': (3, 0, -1, -3, 0, 1)}, - 'mapping_table': {'E': (((1, 0, 0), - (0, 1, 0), - (0, 0, 1)),), - 'C3': (((0, 0, 1), - (1, 0, 0), - (0, 1, 0)), - ((0, 0, 1), - (-1, 0, 0), - (0, -1, 0)), - ((0, 0, -1), - (-1, 0, 0), - (0, 1, 0)), - ((0, 0, -1), - (1, 0, 0), - (0, -1, 0)), - ((0, 1, 0), - (0, 0, 1), - (1, 0, 0)), - ((0, -1, 0), - (0, 0, 1), - (-1, 0, 0)), - ((0, 1, 0), - (0, 0, -1), - (-1, 0, 0)), - ((0, -1, 0), - (0, 0, -1), - (1, 0, 0)),), - 'C2': (((-1, 0, 0), - (0, -1, 0), - (0, 0, 1)), - ((-1, 0, 0), - (0, 1, 0), - (0, 0, -1)), - ((1, 0, 0), - (0, -1, 0), - (0, 0, -1)),), - 'i': (((-1, 0, 0), - (0, -1, 0), - (0, 0, -1)),), - 'S6': (((0, 0, -1), - (-1, 0, 0), - (0, -1, 0)), - ((0, 0, -1), - (1, 0, 0), - (0, 1, 0)), - ((0, 0, 1), - (1, 0, 0), - (0, -1, 0)), - ((0, 0, 1), - (-1, 0, 0), - (0, 1, 0)), - ((0, -1, 0), - (0, 0, -1), - (-1, 0, 0)), - ((0, 1, 0), - (0, 0, -1), - (1, 0, 0)), - ((0, -1, 0), - (0, 0, 1), - (1, 0, 0)), - ((0, 1, 0), - (0, 0, 1), - (-1, 0, 0)),), - 'sgh': (((1, 0, 0), - (0, 1, 0), - (0, 0, -1)), - ((1, 0, 0), - (0, -1, 0), - (0, 0, 1)), - ((-1, 0, 0), - (0, 1, 0), - (0, 0, 1)),)}}], - + "m-3": [ + { + "rotation_list": ("E", "C3", "C2", "i", "S6", "sgh"), + "character_table": { + "Ag": (1, 1, 1, 1, 1, 1), + "Au": (1, 1, 1, -1, -1, -1), + "Eg": (2, -1, 2, 2, -1, 2), + "Eu": (2, -1, 2, -2, 1, -2), + "Tg": (3, 0, -1, 3, 0, -1), + "Tu": (3, 0, -1, -3, 0, 1), + }, + "mapping_table": { + "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), + "C3": ( + ((0, 0, 1), (1, 0, 0), (0, 1, 0)), + ((0, 0, 1), (-1, 0, 0), (0, -1, 0)), + ((0, 0, -1), (-1, 0, 0), (0, 1, 0)), + ((0, 0, -1), (1, 0, 0), (0, -1, 0)), + ((0, 1, 0), (0, 0, 1), (1, 0, 0)), + ((0, -1, 0), (0, 0, 1), (-1, 0, 0)), + ((0, 1, 0), (0, 0, -1), (-1, 0, 0)), + ((0, -1, 0), (0, 0, -1), (1, 0, 0)), + ), + "C2": ( + ((-1, 0, 0), (0, -1, 0), (0, 0, 1)), + ((-1, 0, 0), (0, 1, 0), (0, 0, -1)), + ((1, 0, 0), (0, -1, 0), (0, 0, -1)), + ), + "i": (((-1, 0, 0), (0, -1, 0), (0, 0, -1)),), + "S6": ( + ((0, 0, -1), (-1, 0, 0), (0, -1, 0)), + ((0, 0, -1), (1, 0, 0), (0, 1, 0)), + ((0, 0, 1), (1, 0, 0), (0, -1, 0)), + ((0, 0, 1), (-1, 0, 0), (0, 1, 0)), + ((0, -1, 0), (0, 0, -1), (-1, 0, 0)), + ((0, 1, 0), (0, 0, -1), (1, 0, 0)), + ((0, -1, 0), (0, 0, 1), (1, 0, 0)), + ((0, 1, 0), (0, 0, 1), (-1, 0, 0)), + ), + "sgh": ( + ((1, 0, 0), (0, 1, 0), (0, 0, -1)), + ((1, 0, 0), (0, -1, 0), (0, 0, 1)), + ((-1, 0, 0), (0, 1, 0), (0, 0, 1)), + ), + }, + } + ], # O (30) - '432': - [{'rotation_list': ('E', 'C4', 'C2', 'C3', 'C2\''), - 'character_table': {'A1': (1, 1, 1, 1, 1), - 'A2': (1, -1, 1, 1, -1), - 'E': (2, 0, 2, -1, 0), - 'T1': (3, 1, -1, 0, -1), - 'T2': (3, -1, -1, 0, 1)}, - 'mapping_table': {'E': (((1, 0, 0), - (0, 1, 0), - (0, 0, 1)),), - 'C4': (((0, 1, 0), - (-1, 0, 0), - (0, 0, 1)), - ((0, -1, 0), - (1, 0, 0), - (0, 0, 1)), - ((1, 0, 0), - (0, 0, 1), - (0, -1, 0)), - ((1, 0, 0), - (0, 0, -1), - (0, 1, 0)), - ((0, 0, 1), - (0, 1, 0), - (-1, 0, 0)), - ((0, 0, -1), - (0, 1, 0), - (1, 0, 0)),), - 'C2': (((-1, 0, 0), - (0, -1, 0), - (0, 0, 1)), - ((-1, 0, 0), - (0, 1, 0), - (0, 0, -1)), - ((1, 0, 0), - (0, -1, 0), - (0, 0, -1)),), - 'C3': (((0, 0, 1), - (1, 0, 0), - (0, 1, 0)), - ((0, 0, 1), - (-1, 0, 0), - (0, -1, 0)), - ((0, 0, -1), - (-1, 0, 0), - (0, 1, 0)), - ((0, 0, -1), - (1, 0, 0), - (0, -1, 0)), - ((0, 1, 0), - (0, 0, 1), - (1, 0, 0)), - ((0, -1, 0), - (0, 0, 1), - (-1, 0, 0)), - ((0, 1, 0), - (0, 0, -1), - (-1, 0, 0)), - ((0, -1, 0), - (0, 0, -1), - (1, 0, 0)),), - 'C2\'': (((0, -1, 0), - (-1, 0, 0), - (0, 0, -1)), - ((0, 1, 0), - (1, 0, 0), - (0, 0, -1)), - ((-1, 0, 0), - (0, 0, 1), - (0, 1, 0)), - ((-1, 0, 0), - (0, 0, -1), - (0, -1, 0)), - ((0, 0, 1), - (0, -1, 0), - (1, 0, 0)), - ((0, 0, -1), - (0, -1, 0), - (-1, 0, 0)),)}}], - + "432": [ + { + "rotation_list": ("E", "C4", "C2", "C3", "C2'"), + "character_table": { + "A1": (1, 1, 1, 1, 1), + "A2": (1, -1, 1, 1, -1), + "E": (2, 0, 2, -1, 0), + "T1": (3, 1, -1, 0, -1), + "T2": (3, -1, -1, 0, 1), + }, + "mapping_table": { + "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), + "C4": ( + ((0, 1, 0), (-1, 0, 0), (0, 0, 1)), + ((0, -1, 0), (1, 0, 0), (0, 0, 1)), + ((1, 0, 0), (0, 0, 1), (0, -1, 0)), + ((1, 0, 0), (0, 0, -1), (0, 1, 0)), + ((0, 0, 1), (0, 1, 0), (-1, 0, 0)), + ((0, 0, -1), (0, 1, 0), (1, 0, 0)), + ), + "C2": ( + ((-1, 0, 0), (0, -1, 0), (0, 0, 1)), + ((-1, 0, 0), (0, 1, 0), (0, 0, -1)), + ((1, 0, 0), (0, -1, 0), (0, 0, -1)), + ), + "C3": ( + ((0, 0, 1), (1, 0, 0), (0, 1, 0)), + ((0, 0, 1), (-1, 0, 0), (0, -1, 0)), + ((0, 0, -1), (-1, 0, 0), (0, 1, 0)), + ((0, 0, -1), (1, 0, 0), (0, -1, 0)), + ((0, 1, 0), (0, 0, 1), (1, 0, 0)), + ((0, -1, 0), (0, 0, 1), (-1, 0, 0)), + ((0, 1, 0), (0, 0, -1), (-1, 0, 0)), + ((0, -1, 0), (0, 0, -1), (1, 0, 0)), + ), + "C2'": ( + ((0, -1, 0), (-1, 0, 0), (0, 0, -1)), + ((0, 1, 0), (1, 0, 0), (0, 0, -1)), + ((-1, 0, 0), (0, 0, 1), (0, 1, 0)), + ((-1, 0, 0), (0, 0, -1), (0, -1, 0)), + ((0, 0, 1), (0, -1, 0), (1, 0, 0)), + ((0, 0, -1), (0, -1, 0), (-1, 0, 0)), + ), + }, + } + ], # Td (31) - '-43m': - [{'rotation_list': ('E', 'C3', 'C2', 'S4', 'sgd'), - 'character_table': {'A1': (1, 1, 1, 1, 1), - 'A2': (1, 1, 1, -1, -1), - 'E': (2, -1, 2, 0, 0), - 'T1': (3, 0, -1, 1, -1), - 'T2': (3, 0, -1, -1, 1)}, - 'mapping_table': {'E': (((1, 0, 0), - (0, 1, 0), - (0, 0, 1)),), - 'C3': (((0, 0, 1), - (1, 0, 0), - (0, 1, 0)), - ((0, 1, 0), - (0, 0, 1), - (1, 0, 0)), - ((0, 0, -1), - (1, 0, 0), - (0, -1, 0)), - ((0, -1, 0), - (0, 0, -1), - (1, 0, 0)), - ((0, 0, -1), - (-1, 0, 0), - (0, 1, 0)), - ((0, 1, 0), - (0, 0, -1), - (-1, 0, 0)), - ((0, 0, 1), - (-1, 0, 0), - (0, -1, 0)), - ((0, -1, 0), - (0, 0, 1), - (-1, 0, 0)),), - 'C2': (((-1, 0, 0), - (0, -1, 0), - (0, 0, 1)), - ((1, 0, 0), - (0, -1, 0), - (0, 0, -1)), - ((-1, 0, 0), - (0, 1, 0), - (0, 0, -1)),), - 'S4': (((0, 1, 0), - (-1, 0, 0), - (0, 0, -1)), - ((0, -1, 0), - (1, 0, 0), - (0, 0, -1)), - ((-1, 0, 0), - (0, 0, 1), - (0, -1, 0)), - ((-1, 0, 0), - (0, 0, -1), - (0, 1, 0)), - ((0, 0, -1), - (0, -1, 0), - (1, 0, 0)), - ((0, 0, 1), - (0, -1, 0), - (-1, 0, 0)),), - 'sgd': (((0, -1, 0), - (-1, 0, 0), - (0, 0, 1)), - ((1, 0, 0), - (0, 0, -1), - (0, -1, 0)), - ((0, 0, -1), - (0, 1, 0), - (-1, 0, 0)), - ((0, 1, 0), - (1, 0, 0), - (0, 0, 1)), - ((1, 0, 0), - (0, 0, 1), - (0, 1, 0)), - ((0, 0, 1), - (0, 1, 0), - (1, 0, 0)),)}}], - + "-43m": [ + { + "rotation_list": ("E", "C3", "C2", "S4", "sgd"), + "character_table": { + "A1": (1, 1, 1, 1, 1), + "A2": (1, 1, 1, -1, -1), + "E": (2, -1, 2, 0, 0), + "T1": (3, 0, -1, 1, -1), + "T2": (3, 0, -1, -1, 1), + }, + "mapping_table": { + "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), + "C3": ( + ((0, 0, 1), (1, 0, 0), (0, 1, 0)), + ((0, 1, 0), (0, 0, 1), (1, 0, 0)), + ((0, 0, -1), (1, 0, 0), (0, -1, 0)), + ((0, -1, 0), (0, 0, -1), (1, 0, 0)), + ((0, 0, -1), (-1, 0, 0), (0, 1, 0)), + ((0, 1, 0), (0, 0, -1), (-1, 0, 0)), + ((0, 0, 1), (-1, 0, 0), (0, -1, 0)), + ((0, -1, 0), (0, 0, 1), (-1, 0, 0)), + ), + "C2": ( + ((-1, 0, 0), (0, -1, 0), (0, 0, 1)), + ((1, 0, 0), (0, -1, 0), (0, 0, -1)), + ((-1, 0, 0), (0, 1, 0), (0, 0, -1)), + ), + "S4": ( + ((0, 1, 0), (-1, 0, 0), (0, 0, -1)), + ((0, -1, 0), (1, 0, 0), (0, 0, -1)), + ((-1, 0, 0), (0, 0, 1), (0, -1, 0)), + ((-1, 0, 0), (0, 0, -1), (0, 1, 0)), + ((0, 0, -1), (0, -1, 0), (1, 0, 0)), + ((0, 0, 1), (0, -1, 0), (-1, 0, 0)), + ), + "sgd": ( + ((0, -1, 0), (-1, 0, 0), (0, 0, 1)), + ((1, 0, 0), (0, 0, -1), (0, -1, 0)), + ((0, 0, -1), (0, 1, 0), (-1, 0, 0)), + ((0, 1, 0), (1, 0, 0), (0, 0, 1)), + ((1, 0, 0), (0, 0, 1), (0, 1, 0)), + ((0, 0, 1), (0, 1, 0), (1, 0, 0)), + ), + }, + } + ], # Oh (32) - 'm-3m': - [{'rotation_list': ('E', 'C3', 'C2', 'C4', 'C4^2', 'i', - 'S4', 'S6', 'sgh', 'sgd'), - 'character_table': {'A1g': (1, 1, 1, 1, 1, 1, 1, 1, 1, 1), - 'A2g': (1, 1, -1, -1, 1, 1, -1, 1, 1, -1), - 'Eg': (2, -1, 0, 0, 2, 2, 0, -1, 2, 0), - 'T1g': (3, 0, -1, 1, -1, 3, 1, 0, -1, -1), - 'T2g': (3, 0, 1, -1, -1, 3, -1, 0, -1, 1), - 'A1u': (1, 1, 1, 1, 1, -1, -1, -1, -1, -1), - 'A2u': (1, 1, -1, -1, 1, -1, 1, -1, -1, 1), - 'Eu': (2, -1, 0, 0, 2, -2, 0, 1, -2, 0), - 'T1u': (3, 0, -1, 1, -1, -3, -1, 0, 1, 1), - 'T2u': (3, 0, 1, -1, -1, -3, 1, 0, 1, -1)}, - 'mapping_table': {'E': (((1, 0, 0), - (0, 1, 0), - (0, 0, 1)),), - 'C3': (((0, 0, 1), - (1, 0, 0), - (0, 1, 0)), - ((0, 1, 0), - (0, 0, 1), - (1, 0, 0)), - ((0, 0, -1), - (1, 0, 0), - (0, -1, 0)), - ((0, -1, 0), - (0, 0, -1), - (1, 0, 0)), - ((0, 0, -1), - (-1, 0, 0), - (0, 1, 0)), - ((0, 1, 0), - (0, 0, -1), - (-1, 0, 0)), - ((0, 0, 1), - (-1, 0, 0), - (0, -1, 0)), - ((0, -1, 0), - (0, 0, 1), - (-1, 0, 0)),), - 'C2': (((0, 1, 0), - (1, 0, 0), - (0, 0, -1)), - ((-1, 0, 0), - (0, 0, 1), - (0, 1, 0)), - ((0, 0, 1), - (0, -1, 0), - (1, 0, 0)), - ((0, -1, 0), - (-1, 0, 0), - (0, 0, -1)), - ((-1, 0, 0), - (0, 0, -1), - (0, -1, 0)), - ((0, 0, -1), - (0, -1, 0), - (-1, 0, 0)),), - 'C4': (((0, -1, 0), - (1, 0, 0), - (0, 0, 1)), - ((0, 1, 0), - (-1, 0, 0), - (0, 0, 1)), - ((1, 0, 0), - (0, 0, -1), - (0, 1, 0)), - ((1, 0, 0), - (0, 0, 1), - (0, -1, 0)), - ((0, 0, 1), - (0, 1, 0), - (-1, 0, 0)), - ((0, 0, -1), - (0, 1, 0), - (1, 0, 0)),), - 'C4^2': (((-1, 0, 0), - (0, -1, 0), - (0, 0, 1)), - ((1, 0, 0), - (0, -1, 0), - (0, 0, -1)), - ((-1, 0, 0), - (0, 1, 0), - (0, 0, -1)),), - 'i': (((-1, 0, 0), - (0, -1, 0), - (0, 0, -1)),), - 'S4': (((0, 1, 0), - (-1, 0, 0), - (0, 0, -1)), - ((0, -1, 0), - (1, 0, 0), - (0, 0, -1)), - ((-1, 0, 0), - (0, 0, 1), - (0, -1, 0)), - ((-1, 0, 0), - (0, 0, -1), - (0, 1, 0)), - ((0, 0, -1), - (0, -1, 0), - (1, 0, 0)), - ((0, 0, 1), - (0, -1, 0), - (-1, 0, 0)),), - 'S6': (((0, 0, -1), - (-1, 0, 0), - (0, -1, 0)), - ((0, -1, 0), - (0, 0, -1), - (-1, 0, 0)), - ((0, 0, 1), - (-1, 0, 0), - (0, 1, 0)), - ((0, 1, 0), - (0, 0, 1), - (-1, 0, 0)), - ((0, 0, 1), - (1, 0, 0), - (0, -1, 0)), - ((0, -1, 0), - (0, 0, 1), - (1, 0, 0)), - ((0, 0, -1), - (1, 0, 0), - (0, 1, 0)), - ((0, 1, 0), - (0, 0, -1), - (1, 0, 0)),), - 'sgh': (((1, 0, 0), - (0, 1, 0), - (0, 0, -1)), - ((-1, 0, 0), - (0, 1, 0), - (0, 0, 1)), - ((1, 0, 0), - (0, -1, 0), - (0, 0, 1)),), - 'sgd': (((0, -1, 0), - (-1, 0, 0), - (0, 0, 1)), - ((1, 0, 0), - (0, 0, -1), - (0, -1, 0)), - ((0, 0, -1), - (0, 1, 0), - (-1, 0, 0)), - ((0, 1, 0), - (1, 0, 0), - (0, 0, 1)), - ((1, 0, 0), - (0, 0, 1), - (0, 1, 0)), - ((0, 0, 1), - (0, 1, 0), - (1, 0, 0)),)}}], + "m-3m": [ + { + "rotation_list": ( + "E", + "C3", + "C2", + "C4", + "C4^2", + "i", + "S4", + "S6", + "sgh", + "sgd", + ), + "character_table": { + "A1g": (1, 1, 1, 1, 1, 1, 1, 1, 1, 1), + "A2g": (1, 1, -1, -1, 1, 1, -1, 1, 1, -1), + "Eg": (2, -1, 0, 0, 2, 2, 0, -1, 2, 0), + "T1g": (3, 0, -1, 1, -1, 3, 1, 0, -1, -1), + "T2g": (3, 0, 1, -1, -1, 3, -1, 0, -1, 1), + "A1u": (1, 1, 1, 1, 1, -1, -1, -1, -1, -1), + "A2u": (1, 1, -1, -1, 1, -1, 1, -1, -1, 1), + "Eu": (2, -1, 0, 0, 2, -2, 0, 1, -2, 0), + "T1u": (3, 0, -1, 1, -1, -3, -1, 0, 1, 1), + "T2u": (3, 0, 1, -1, -1, -3, 1, 0, 1, -1), + }, + "mapping_table": { + "E": (((1, 0, 0), (0, 1, 0), (0, 0, 1)),), + "C3": ( + ((0, 0, 1), (1, 0, 0), (0, 1, 0)), + ((0, 1, 0), (0, 0, 1), (1, 0, 0)), + ((0, 0, -1), (1, 0, 0), (0, -1, 0)), + ((0, -1, 0), (0, 0, -1), (1, 0, 0)), + ((0, 0, -1), (-1, 0, 0), (0, 1, 0)), + ((0, 1, 0), (0, 0, -1), (-1, 0, 0)), + ((0, 0, 1), (-1, 0, 0), (0, -1, 0)), + ((0, -1, 0), (0, 0, 1), (-1, 0, 0)), + ), + "C2": ( + ((0, 1, 0), (1, 0, 0), (0, 0, -1)), + ((-1, 0, 0), (0, 0, 1), (0, 1, 0)), + ((0, 0, 1), (0, -1, 0), (1, 0, 0)), + ((0, -1, 0), (-1, 0, 0), (0, 0, -1)), + ((-1, 0, 0), (0, 0, -1), (0, -1, 0)), + ((0, 0, -1), (0, -1, 0), (-1, 0, 0)), + ), + "C4": ( + ((0, -1, 0), (1, 0, 0), (0, 0, 1)), + ((0, 1, 0), (-1, 0, 0), (0, 0, 1)), + ((1, 0, 0), (0, 0, -1), (0, 1, 0)), + ((1, 0, 0), (0, 0, 1), (0, -1, 0)), + ((0, 0, 1), (0, 1, 0), (-1, 0, 0)), + ((0, 0, -1), (0, 1, 0), (1, 0, 0)), + ), + "C4^2": ( + ((-1, 0, 0), (0, -1, 0), (0, 0, 1)), + ((1, 0, 0), (0, -1, 0), (0, 0, -1)), + ((-1, 0, 0), (0, 1, 0), (0, 0, -1)), + ), + "i": (((-1, 0, 0), (0, -1, 0), (0, 0, -1)),), + "S4": ( + ((0, 1, 0), (-1, 0, 0), (0, 0, -1)), + ((0, -1, 0), (1, 0, 0), (0, 0, -1)), + ((-1, 0, 0), (0, 0, 1), (0, -1, 0)), + ((-1, 0, 0), (0, 0, -1), (0, 1, 0)), + ((0, 0, -1), (0, -1, 0), (1, 0, 0)), + ((0, 0, 1), (0, -1, 0), (-1, 0, 0)), + ), + "S6": ( + ((0, 0, -1), (-1, 0, 0), (0, -1, 0)), + ((0, -1, 0), (0, 0, -1), (-1, 0, 0)), + ((0, 0, 1), (-1, 0, 0), (0, 1, 0)), + ((0, 1, 0), (0, 0, 1), (-1, 0, 0)), + ((0, 0, 1), (1, 0, 0), (0, -1, 0)), + ((0, -1, 0), (0, 0, 1), (1, 0, 0)), + ((0, 0, -1), (1, 0, 0), (0, 1, 0)), + ((0, 1, 0), (0, 0, -1), (1, 0, 0)), + ), + "sgh": ( + ((1, 0, 0), (0, 1, 0), (0, 0, -1)), + ((-1, 0, 0), (0, 1, 0), (0, 0, 1)), + ((1, 0, 0), (0, -1, 0), (0, 0, 1)), + ), + "sgd": ( + ((0, -1, 0), (-1, 0, 0), (0, 0, 1)), + ((1, 0, 0), (0, 0, -1), (0, -1, 0)), + ((0, 0, -1), (0, 1, 0), (-1, 0, 0)), + ((0, 1, 0), (1, 0, 0), (0, 0, 1)), + ((1, 0, 0), (0, 0, 1), (0, 1, 0)), + ((0, 0, 1), (0, 1, 0), (1, 0, 0)), + ), + }, + } + ], } diff --git a/phonopy/phonon/degeneracy.py b/phonopy/phonon/degeneracy.py index 01401ded..9bde4798 100644 --- a/phonopy/phonon/degeneracy.py +++ b/phonopy/phonon/degeneracy.py @@ -1,3 +1,4 @@ +"""Utility routines to handle degeneracy.""" # Copyright (C) 2014 Atsushi Togo # All rights reserved. # @@ -32,10 +33,39 @@ # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. +from typing import Union + import numpy as np +from phonopy.harmonic.derivative_dynmat import DerivativeOfDynamicalMatrix +from phonopy.harmonic.dynamical_matrix import DynamicalMatrix, DynamicalMatrixNAC + def degenerate_sets(freqs, cutoff=1e-4): + """Find degenerate bands from frequencies. + + Parameters + ---------- + freqs : ndarray + A list of values. + shape=(values,) + cutoff : float, optional + Equivalent of values is defined by this value, i.e., + abs(val1 - val2) < cutoff + Default is 1e-4. + + Returns + ------- + indices : list of list + Indices of equivalent values are grouped as a list and those groups are + stored in a list. + + Example + ------- + In : degenerate_sets(np.array([1.5, 2.1, 2.1, 3.4, 8])) + Out: [[0], [1, 2], [3], [4]] + + """ indices = [] done = [] for i in range(len(freqs)): @@ -53,12 +83,15 @@ def degenerate_sets(freqs, cutoff=1e-4): return indices -def get_eigenvectors(q, - dm, - ddm, - perturbation=None, - derivative_order=None, - nac_q_direction=None): +def get_eigenvectors( + q, + dm: Union[DynamicalMatrix, DynamicalMatrixNAC], + ddm: DerivativeOfDynamicalMatrix, + perturbation=None, + derivative_order=None, + nac_q_direction=None, +): + """Return degenerated eigenvalues and rotated eigenvalues.""" if nac_q_direction is not None and (np.abs(q) < 1e-5).all(): dm.run(q, q_direction=nac_q_direction) else: @@ -77,6 +110,20 @@ def get_eigenvectors(q, def rotate_eigenvectors(eigvals, eigvecs, dD): + """Rotate eigenvectors among degenerated band. + + Parameters + ---------- + eigvals : + Eigenvalues. + shape=(num_band, ) + eigvecs : + Eigenvectors. + shape=(num_atom * 3, num_band) + dD : + q-point derivative of dynamical matrix. + + """ rot_eigvecs = np.zeros_like(eigvecs) eigvals_dD = np.zeros_like(eigvals) for deg in degenerate_sets(eigvals): @@ -86,10 +133,17 @@ def rotate_eigenvectors(eigvals, eigvecs, dD): return rot_eigvecs, eigvals_dD -def _get_dD(q, ddm, perturbation): +def _get_dD(q, ddm: DerivativeOfDynamicalMatrix, perturbation): + """Return q-vector derivative of dynamical matrix. + + Returns + ------- + shape=(3, num_band, num_band). + + """ ddm.run(q) ddm_vals = ddm.get_derivative_of_dynamical_matrix() - dD = np.zeros(ddm_vals.shape[1:], dtype=ddm_vals.dtype, order='C') + dD = np.zeros(ddm_vals.shape[1:], dtype=ddm_vals.dtype, order="C") if len(ddm_vals) == 3: for i in range(3): dD += perturbation[i] * ddm_vals[i] diff --git a/phonopy/phonon/dos.py b/phonopy/phonon/dos.py index 6a4804a0..1a6a2e24 100644 --- a/phonopy/phonon/dos.py +++ b/phonopy/phonon/dos.py @@ -1,3 +1,4 @@ +"""Calculation of density of states.""" # Copyright (C) 2011 Atsushi Togo # All rights reserved. # @@ -33,230 +34,93 @@ # POSSIBILITY OF SUCH DAMAGE. import sys +import warnings + import numpy as np + +from phonopy.phonon.mesh import Mesh from phonopy.phonon.tetrahedron_mesh import TetrahedronMesh from phonopy.structure.tetrahedron_method import TetrahedronMethod -def get_pdos_indices(symmetry): - mapping = symmetry.get_map_atoms() - return [list(np.where(mapping == i)[0]) - for i in symmetry.get_independent_atoms()] +class NormalDistribution: + """Class to represent normal distribution.""" - -def write_total_dos(frequency_points, - total_dos, - comment=None, - filename="total_dos.dat"): - with open(filename, 'w') as fp: - if comment is not None: - fp.write("# %s\n" % comment) - - for freq, dos in zip(frequency_points, total_dos): - fp.write("%20.10f%20.10f\n" % (freq, dos)) - - -def write_partial_dos(frequency_points, - partial_dos, - comment=None, - filename="partial_dos.dat"): - with open(filename, 'w') as fp: - if comment is not None: - fp.write("# %s\n" % comment) - - for freq, pdos in zip(frequency_points, partial_dos.T): - fp.write("%20.10f" % freq) - fp.write(("%20.10f" * len(pdos)) % tuple(pdos)) - fp.write("\n") - - -def plot_total_dos(ax, - frequency_points, - total_dos, - freq_Debye=None, - Debye_fit_coef=None, - xlabel=None, - ylabel=None, - draw_grid=True, - flip_xy=False): - ax.xaxis.set_ticks_position('both') - ax.yaxis.set_ticks_position('both') - ax.xaxis.set_tick_params(which='both', direction='in') - ax.yaxis.set_tick_params(which='both', direction='in') - - if freq_Debye is not None: - freq_pitch = frequency_points[1] - frequency_points[0] - num_points = int(freq_Debye / freq_pitch) - freqs = np.linspace(0, freq_Debye, num_points + 1) - - if flip_xy: - ax.plot(total_dos, frequency_points, 'r-', linewidth=1) - if freq_Debye: - ax.plot(np.append(Debye_fit_coef * freqs**2, 0), - np.append(freqs, freq_Debye), 'b-', linewidth=1) - else: - ax.plot(frequency_points, total_dos, 'r-', linewidth=1) - if freq_Debye: - ax.plot(np.append(freqs, freq_Debye), - np.append(Debye_fit_coef * freqs**2, 0), 'b-', linewidth=1) - - if xlabel: - ax.set_xlabel(xlabel) - if ylabel: - ax.set_ylabel(ylabel) - - ax.grid(draw_grid) - - -def plot_partial_dos(ax, - frequency_points, - partial_dos, - indices=None, - legend=None, - xlabel=None, - ylabel=None, - draw_grid=True, - flip_xy=False): - ax.xaxis.set_ticks_position('both') - ax.yaxis.set_ticks_position('both') - ax.xaxis.set_tick_params(which='both', direction='in') - ax.yaxis.set_tick_params(which='both', direction='in') - - plots = [] - num_pdos = len(partial_dos) - - if indices is None: - indices = [] - for i in range(num_pdos): - indices.append([i]) - - for set_for_sum in indices: - pdos_sum = np.zeros_like(frequency_points) - for i in set_for_sum: - if i > num_pdos - 1: - print("Index number \'%d\' is specified," % (i + 1)) - print("but it is not allowed to be larger than the number of " - "atoms.") - raise ValueError - if i < 0: - print("Index number \'%d\' is specified, but it must be " - "positive." % (i + 1)) - raise ValueError - pdos_sum += partial_dos[i] - if flip_xy: - plots.append(ax.plot(pdos_sum, frequency_points, linewidth=1)) - else: - plots.append(ax.plot(frequency_points, pdos_sum, linewidth=1)) - - if legend is not None: - ax.legend(legend) - - if xlabel: - ax.set_xlabel(xlabel) - if ylabel: - ax.set_ylabel(ylabel) - - ax.grid(draw_grid) - - -class NormalDistribution(object): def __init__(self, sigma): + """Init method.""" self._sigma = sigma def calc(self, x): - return 1.0 / np.sqrt(2 * np.pi) / self._sigma * \ - np.exp(-x**2 / 2.0 / self._sigma**2) + """Return normal distribution.""" + return ( + 1.0 + / np.sqrt(2 * np.pi) + / self._sigma + * np.exp(-(x ** 2) / 2.0 / self._sigma ** 2) + ) -class CauchyDistribution(object): +class CauchyDistribution: + """Class to represent Cauchy distribution.""" + def __init__(self, gamma): + """Init method.""" self._gamma = gamma def calc(self, x): - return self._gamma / np.pi / (x**2 + self._gamma**2) + """Return Cauchy distribution.""" + return self._gamma / np.pi / (x ** 2 + self._gamma ** 2) -def run_tetrahedron_method_dos(mesh, - frequency_points, - frequencies, - grid_address, - grid_mapping_table, - relative_grid_address, - coef=None): # for each grid point - try: - import phonopy._phonopy as phonoc - except ImportError: - import sys - print("Phonopy C-extension has to be built properly.") - sys.exit(1) +class Dos: + """Base class to calculate density of states.""" - if coef is None: - _coef = np.ones((frequencies.shape[0], 1, frequencies.shape[1]), - dtype='double') - else: - _coef = np.array(coef, dtype='double', order='C') - arr_shape = frequencies.shape + (len(frequency_points), _coef.shape[1]) - dos = np.zeros(arr_shape, dtype='double') - - phonoc.tetrahedron_method_dos( - dos, - np.array(mesh, dtype='int_'), - frequency_points, - frequencies, - _coef, - np.array(grid_address, dtype='int_', order='C'), - np.array(grid_mapping_table, dtype='int_', order='C'), - relative_grid_address) - if coef is None: - return dos[:, :, :, 0].sum(axis=0).sum(axis=0) / np.prod(mesh) - else: - return dos.sum(axis=0).sum(axis=0) / np.prod(mesh) - - -class Dos(object): - def __init__(self, mesh_object, sigma=None, use_tetrahedron_method=False): + def __init__(self, mesh_object: Mesh, sigma=None, use_tetrahedron_method=False): + """Init method.""" self._mesh_object = mesh_object self._frequencies = mesh_object.frequencies self._weights = mesh_object.weights + self._tetrahedron_mesh = None if use_tetrahedron_method and sigma is None: self._tetrahedron_mesh = TetrahedronMesh( mesh_object.dynamical_matrix.primitive, self._frequencies, mesh_object.mesh_numbers, - np.array(mesh_object.grid_address, dtype='int_'), - np.array(mesh_object.grid_mapping_table, dtype='int_'), - mesh_object.ir_grid_points) - else: - self._tetrahedron_mesh = None - + np.array(mesh_object.grid_address, dtype="int_"), + np.array(mesh_object.grid_mapping_table, dtype="int_"), + mesh_object.ir_grid_points, + ) self._frequency_points = None self._sigma = sigma self.set_draw_area() - self.set_smearing_function('Normal') + self.set_smearing_function("Normal") @property def frequency_points(self): + """Return frequency points.""" return self._frequency_points def set_smearing_function(self, function_name): + """Set function form for smearing method. + + Parameters + ---------- + function_name : str + 'Normal': smearing is done by normal distribution. + 'Cauchy': smearing is done by Cauchy distribution. + """ - function_name == - 'Normal': smearing is done by normal distribution. - 'Cauchy': smearing is done by Cauchy distribution. - """ - if function_name == 'Cauchy': + if function_name == "Cauchy": self._smearing_function = CauchyDistribution(self._sigma) else: self._smearing_function = NormalDistribution(self._sigma) def set_sigma(self, sigma): + """Set sigma.""" self._sigma = sigma - def set_draw_area(self, - freq_min=None, - freq_max=None, - freq_pitch=None): - + def set_draw_area(self, freq_min=None, freq_max=None, freq_pitch=None): + """Set frequency points.""" f_min = self._frequencies.min() f_max = self._frequencies.max() @@ -277,50 +141,67 @@ class Dos(object): f_delta = (f_max - f_min) / 200.0 else: f_delta = freq_pitch - self._frequency_points = np.arange(f_min, - f_max + f_delta * 0.1, - f_delta) + self._frequency_points = np.arange(f_min, f_max + f_delta * 0.1, f_delta) class TotalDos(Dos): - def __init__(self, mesh_object, sigma=None, use_tetrahedron_method=False): - Dos.__init__(self, - mesh_object, - sigma=sigma, - use_tetrahedron_method=use_tetrahedron_method) + """Class to calculate total DOS.""" + + def __init__(self, mesh_object: Mesh, sigma=None, use_tetrahedron_method=False): + """Init method.""" + super().__init__( + mesh_object, + sigma=sigma, + use_tetrahedron_method=use_tetrahedron_method, + ) self._dos = None self._freq_Debye = None self._Debye_fit_coef = None self._openmp_thm = True def run(self): + """Calculate total DOS.""" if self._tetrahedron_mesh is None: - self._dos = np.array([self._get_density_of_states_at_freq(f) - for f in self._frequency_points]) + self._dos = np.array( + [self._get_density_of_states_at_freq(f) for f in self._frequency_points] + ) else: if self._openmp_thm: self._run_tetrahedron_method_dos() else: self._dos = np.zeros_like(self._frequency_points) thm = self._tetrahedron_mesh - thm.set(value='I', frequency_points=self._frequency_points) + thm.set(value="I", frequency_points=self._frequency_points) for i, iw in enumerate(thm): self._dos += np.sum(iw * self._weights[i], axis=1) @property def dos(self): + """Return total DOS.""" return self._dos def get_dos(self): + """Return frequency points and total DOS. + + Returns + ------- + tuple + (frequency_points, total_dos) + """ - Return freqs and total dos - """ + warnings.warn( + "TotalDos.get_dos() is deprecated. " + "Use frequency_points and dos attributes instead.", + DeprecationWarning, + ) return self._frequency_points, self._dos def get_Debye_frequency(self): + """Return a kind of Debye frequency.""" return self._freq_Debye def set_Debye_frequency(self, num_atoms, freq_max_fit=None): + """Calculate a kind of Debye frequency.""" try: from scipy.optimize import curve_fit except ImportError: @@ -328,7 +209,7 @@ class TotalDos(Dos): sys.exit(1) def Debye_dos(freq, a): - return a * freq**2 + return a * freq ** 2 freq_min = self._frequency_points.min() freq_max = self._frequency_points.max() @@ -336,58 +217,57 @@ class TotalDos(Dos): if freq_max_fit is None: N_fit = int(len(self._frequency_points) / 4.0) # Hard coded else: - N_fit = int(freq_max_fit / (freq_max - freq_min) * - len(self._frequency_points)) - popt, pcov = curve_fit(Debye_dos, - self._frequency_points[0:N_fit], - self._dos[0:N_fit]) + N_fit = int( + freq_max_fit / (freq_max - freq_min) * len(self._frequency_points) + ) + popt, pcov = curve_fit( + Debye_dos, self._frequency_points[0:N_fit], self._dos[0:N_fit] + ) a2 = popt[0] - self._freq_Debye = (3 * 3 * num_atoms / a2)**(1.0 / 3) + self._freq_Debye = (3 * 3 * num_atoms / a2) ** (1.0 / 3) self._Debye_fit_coef = a2 - def plot(self, - ax, - xlabel=None, - ylabel=None, - draw_grid=True, - flip_xy=False): + def plot(self, ax, xlabel=None, ylabel=None, draw_grid=True, flip_xy=False): + """Plot total DOS.""" if flip_xy: - _xlabel = 'Density of states' - _ylabel = 'Frequency' + _xlabel = "Density of states" + _ylabel = "Frequency" else: - _xlabel = 'Frequency' - _ylabel = 'Density of states' + _xlabel = "Frequency" + _ylabel = "Density of states" if xlabel is not None: _xlabel = xlabel if ylabel is not None: _ylabel = ylabel - plot_total_dos(ax, - self._frequency_points, - self._dos, - freq_Debye=self._freq_Debye, - Debye_fit_coef=self._Debye_fit_coef, - xlabel=_xlabel, - ylabel=_ylabel, - draw_grid=draw_grid, - flip_xy=flip_xy) + plot_total_dos( + ax, + self._frequency_points, + self._dos, + freq_Debye=self._freq_Debye, + Debye_fit_coef=self._Debye_fit_coef, + xlabel=_xlabel, + ylabel=_ylabel, + draw_grid=draw_grid, + flip_xy=flip_xy, + ) def write(self, filename="total_dos.dat"): + """Write total DOS to total_dos.dat.""" if self._tetrahedron_mesh is None: comment = "Sigma = %f" % self._sigma else: comment = "Tetrahedron method" - write_total_dos(self._frequency_points, - self._dos, - comment=comment, - filename=filename) + write_total_dos( + self._frequency_points, self._dos, comment=comment, filename=filename + ) def _run_tetrahedron_method_dos(self): mesh_numbers = self._mesh_object.mesh_numbers cell = self._mesh_object.dynamical_matrix.primitive - reciprocal_lattice = np.linalg.inv(cell.get_cell()) + reciprocal_lattice = np.linalg.inv(cell.cell) tm = TetrahedronMethod(reciprocal_lattice, mesh=mesh_numbers) self._dos = run_tetrahedron_method_dos( mesh_numbers, @@ -395,41 +275,48 @@ class TotalDos(Dos): self._frequencies, self._mesh_object.grid_address, self._mesh_object.grid_mapping_table, - tm.get_tetrahedra()) + tm.get_tetrahedra(), + ) def _get_density_of_states_at_freq(self, f): - return np.sum(np.dot( - self._weights, self._smearing_function.calc(self._frequencies - f)) + return np.sum( + np.dot(self._weights, self._smearing_function.calc(self._frequencies - f)) ) / np.sum(self._weights) -class PartialDos(Dos): - def __init__(self, - mesh_object, - sigma=None, - use_tetrahedron_method=False, - direction=None, - xyz_projection=False): - Dos.__init__(self, - mesh_object, - sigma=sigma, - use_tetrahedron_method=use_tetrahedron_method) +class ProjectedDos(Dos): + """Class to calculate projected DOS.""" + + def __init__( + self, + mesh_object: Mesh, + sigma=None, + use_tetrahedron_method=False, + direction=None, + xyz_projection=False, + ): + """Init method.""" + super().__init__( + mesh_object, + sigma=sigma, + use_tetrahedron_method=use_tetrahedron_method, + ) self._eigenvectors = self._mesh_object.eigenvectors - self._partial_dos = None + self._projected_dos = None if xyz_projection: self._eigvecs2 = np.abs(self._eigenvectors) ** 2 else: num_atom = self._frequencies.shape[1] // 3 - i_x = np.arange(num_atom, dtype='int') * 3 - i_y = np.arange(num_atom, dtype='int') * 3 + 1 - i_z = np.arange(num_atom, dtype='int') * 3 + 2 + i_x = np.arange(num_atom, dtype="int") * 3 + i_y = np.arange(num_atom, dtype="int") * 3 + 1 + i_z = np.arange(num_atom, dtype="int") * 3 + 2 if direction is None: self._eigvecs2 = np.abs(self._eigenvectors[:, i_x, :]) ** 2 self._eigvecs2 += np.abs(self._eigenvectors[:, i_y, :]) ** 2 self._eigvecs2 += np.abs(self._eigenvectors[:, i_z, :]) ** 2 else: - d = np.array(direction, dtype='double') + d = np.array(direction, dtype="double") d /= np.linalg.norm(direction) proj_eigvecs = self._eigenvectors[:, i_x, :] * d[0] proj_eigvecs += self._eigenvectors[:, i_y, :] * d[1] @@ -440,13 +327,21 @@ class PartialDos(Dos): @property def partial_dos(self): - return self._partial_dos + """Return partial DOS.""" + warnings.warn( + "PartialDos.partial_dos attribute is deprecated. " + "Use projected_dos attribute instead.", + DeprecationWarning, + ) + return self._projected_dos @property def projected_dos(self): - return self._partial_dos + """Return projected DOS.""" + return self._projected_dos def run(self): + """Calculate projected DOS.""" if self._tetrahedron_mesh is None: self._run_smearing_method() else: @@ -456,79 +351,97 @@ class PartialDos(Dos): self._run_tetrahedron_method() def get_partial_dos(self): - """ - frequency_points: Sampling frequencies - partial_dos: [atom_index, frequency_points_index] - """ - return self._frequency_points, self._partial_dos + """Return partial DOS. - def plot(self, - ax, - indices=None, - legend=None, - xlabel=None, - ylabel=None, - draw_grid=True, - flip_xy=False): + Returns + ------- + tuple + frequency_points: Sampling frequencies + projected_dos: [atom_index, frequency_points_index] + """ + warnings.warn( + "ProjectedDos.get_partial_dos() is deprecated. " + "Use frequency_points and projected_dos attributes instead.", + DeprecationWarning, + ) + return self._frequency_points, self._projected_dos + + def plot( + self, + ax, + indices=None, + legend=None, + xlabel=None, + ylabel=None, + draw_grid=True, + flip_xy=False, + ): + """Plot projected DOS.""" if flip_xy: - _xlabel = 'Partial density of states' - _ylabel = 'Frequency' + _xlabel = "Partial density of states" + _ylabel = "Frequency" else: - _xlabel = 'Frequency' - _ylabel = 'Partial density of states' + _xlabel = "Frequency" + _ylabel = "Partial density of states" if xlabel is not None: _xlabel = xlabel if ylabel is not None: _ylabel = ylabel - plot_partial_dos(ax, - self._frequency_points, - self._partial_dos, - indices=indices, - legend=legend, - xlabel=_xlabel, - ylabel=_ylabel, - draw_grid=draw_grid, - flip_xy=flip_xy) + plot_projected_dos( + ax, + self._frequency_points, + self._projected_dos, + indices=indices, + legend=legend, + xlabel=_xlabel, + ylabel=_ylabel, + draw_grid=draw_grid, + flip_xy=flip_xy, + ) - def write(self, filename="partial_dos.dat"): + def write(self, filename="projected_dos.dat"): + """Write projected DOS to projected_dos.dat.""" if self._tetrahedron_mesh is None: comment = "Sigma = %f" % self._sigma else: comment = "Tetrahedron method" - write_partial_dos(self._frequency_points, - self._partial_dos, - comment=comment, - filename=filename) + write_projected_dos( + self._frequency_points, + self._projected_dos, + comment=comment, + filename=filename, + ) def _run_smearing_method(self): num_pdos = self._eigvecs2.shape[1] num_freqs = len(self._frequency_points) - self._partial_dos = np.zeros((num_pdos, num_freqs), dtype='double') + self._projected_dos = np.zeros((num_pdos, num_freqs), dtype="double") weights = self._weights / float(np.sum(self._weights)) for i, freq in enumerate(self._frequency_points): amplitudes = self._smearing_function.calc(self._frequencies - freq) - for j in range(self._partial_dos.shape[0]): - self._partial_dos[j, i] = np.dot( - weights, self._eigvecs2[:, j, :] * amplitudes).sum() + for j in range(self._projected_dos.shape[0]): + self._projected_dos[j, i] = np.dot( + weights, self._eigvecs2[:, j, :] * amplitudes + ).sum() def _run_tetrahedron_method(self): num_pdos = self._eigvecs2.shape[1] num_freqs = len(self._frequency_points) - self._partial_dos = np.zeros((num_pdos, num_freqs), dtype='double') + self._projected_dos = np.zeros((num_pdos, num_freqs), dtype="double") thm = self._tetrahedron_mesh - thm.set(value='I', frequency_points=self._frequency_points) + thm.set(value="I", frequency_points=self._frequency_points) for i, iw in enumerate(thm): w = self._weights[i] - self._partial_dos += np.dot(iw * w, self._eigvecs2[i].T).T + self._projected_dos += np.dot(iw * w, self._eigvecs2[i].T).T def _run_tetrahedron_method_dos(self): mesh_numbers = self._mesh_object.mesh_numbers cell = self._mesh_object.dynamical_matrix.primitive - reciprocal_lattice = np.linalg.inv(cell.get_cell()) + reciprocal_lattice = np.linalg.inv(cell.cell) tm = TetrahedronMethod(reciprocal_lattice, mesh=mesh_numbers) pdos = run_tetrahedron_method_dos( mesh_numbers, @@ -537,5 +450,250 @@ class PartialDos(Dos): self._mesh_object.grid_address, self._mesh_object.grid_mapping_table, tm.get_tetrahedra(), - coef=self._eigvecs2) - self._partial_dos = pdos.T + coef=self._eigvecs2, + ) + self._projected_dos = pdos.T + + +class PartialDos(ProjectedDos): + """Class to calculate partial DOS.""" + + def __init__( + self, + mesh_object: Mesh, + sigma=None, + use_tetrahedron_method=False, + direction=None, + xyz_projection=False, + ): + """Init method.""" + warnings.warn( + "PartialDos class is deprecated. Use ProjectedDOS instead.", + DeprecationWarning, + ) + super().__init__( + mesh_object, + sigma=sigma, + use_tetrahedron_method=use_tetrahedron_method, + direction=direction, + xyz_projection=xyz_projection, + ) + + +def get_pdos_indices(symmetry): + """Return atomic indieces grouped by symmetry.""" + mapping = symmetry.get_map_atoms() + return [list(np.where(mapping == i)[0]) for i in symmetry.get_independent_atoms()] + + +def write_total_dos( + frequency_points, total_dos, comment=None, filename="total_dos.dat" +): + """Write total_dos.dat.""" + with open(filename, "w") as fp: + if comment is not None: + fp.write("# %s\n" % comment) + + for freq, dos in zip(frequency_points, total_dos): + fp.write("%20.10f%20.10f\n" % (freq, dos)) + + +def write_partial_dos( + frequency_points, partial_dos, comment=None, filename="partial_dos.dat" +): + """Write partial_dos.dat.""" + warnings.warn( + "write_partial_dos() is deprecated. Use write_projected_dos() instead.", + DeprecationWarning, + ) + write_projected_dos( + frequency_points, partial_dos, comment=comment, filename=filename + ) + + +def write_projected_dos( + frequency_points, projected_dos, comment=None, filename="projected_dos.dat" +): + """Write projected_dos.dat.""" + with open(filename, "w") as fp: + if comment is not None: + fp.write("# %s\n" % comment) + + for freq, pdos in zip(frequency_points, projected_dos.T): + fp.write("%20.10f" % freq) + fp.write(("%20.10f" * len(pdos)) % tuple(pdos)) + fp.write("\n") + + +def plot_total_dos( + ax, + frequency_points, + total_dos, + freq_Debye=None, + Debye_fit_coef=None, + xlabel=None, + ylabel=None, + draw_grid=True, + flip_xy=False, +): + """Plot total DOS.""" + ax.xaxis.set_ticks_position("both") + ax.yaxis.set_ticks_position("both") + ax.xaxis.set_tick_params(which="both", direction="in") + ax.yaxis.set_tick_params(which="both", direction="in") + + if freq_Debye is not None: + freq_pitch = frequency_points[1] - frequency_points[0] + num_points = int(freq_Debye / freq_pitch) + freqs = np.linspace(0, freq_Debye, num_points + 1) + + if flip_xy: + ax.plot(total_dos, frequency_points, "r-", linewidth=1) + if freq_Debye: + ax.plot( + np.append(Debye_fit_coef * freqs ** 2, 0), + np.append(freqs, freq_Debye), + "b-", + linewidth=1, + ) + else: + ax.plot(frequency_points, total_dos, "r-", linewidth=1) + if freq_Debye: + ax.plot( + np.append(freqs, freq_Debye), + np.append(Debye_fit_coef * freqs ** 2, 0), + "b-", + linewidth=1, + ) + + if xlabel: + ax.set_xlabel(xlabel) + if ylabel: + ax.set_ylabel(ylabel) + + ax.grid(draw_grid) + + +def plot_partial_dos( + ax, + frequency_points, + partial_dos, + indices=None, + legend=None, + xlabel=None, + ylabel=None, + draw_grid=True, + flip_xy=False, +): + """Plot partial DOS.""" + warnings.warn( + "plot_partial_dos() is deprecated. Use plot_projected_dos() instead.", + DeprecationWarning, + ) + plot_projected_dos( + ax, + frequency_points, + partial_dos, + indices=indices, + legend=legend, + xlabel=xlabel, + ylabel=ylabel, + draw_grid=draw_grid, + flip_xy=flip_xy, + ) + + +def plot_projected_dos( + ax, + frequency_points, + projected_dos, + indices=None, + legend=None, + xlabel=None, + ylabel=None, + draw_grid=True, + flip_xy=False, +): + """Plot projected DOS.""" + ax.xaxis.set_ticks_position("both") + ax.yaxis.set_ticks_position("both") + ax.xaxis.set_tick_params(which="both", direction="in") + ax.yaxis.set_tick_params(which="both", direction="in") + + plots = [] + num_pdos = len(projected_dos) + + if indices is None: + indices = [] + for i in range(num_pdos): + indices.append([i]) + + for set_for_sum in indices: + pdos_sum = np.zeros_like(frequency_points) + for i in set_for_sum: + if i > num_pdos - 1: + print("Index number '%d' is specified," % (i + 1)) + print("but it is not allowed to be larger than the number of " "atoms.") + raise ValueError + if i < 0: + print( + "Index number '%d' is specified, but it must be " + "positive." % (i + 1) + ) + raise ValueError + pdos_sum += projected_dos[i] + if flip_xy: + plots.append(ax.plot(pdos_sum, frequency_points, linewidth=1)) + else: + plots.append(ax.plot(frequency_points, pdos_sum, linewidth=1)) + + if legend is not None: + ax.legend(legend) + + if xlabel: + ax.set_xlabel(xlabel) + if ylabel: + ax.set_ylabel(ylabel) + + ax.grid(draw_grid) + + +def run_tetrahedron_method_dos( + mesh, + frequency_points, + frequencies, + grid_address, + grid_mapping_table, + relative_grid_address, + coef=None, +): + """Return (P)DOS calculated by tetrahedron method in C.""" + try: + import phonopy._phonopy as phonoc + except ImportError: + import sys + + print("Phonopy C-extension has to be built properly.") + sys.exit(1) + + if coef is None: + _coef = np.ones((frequencies.shape[0], 1, frequencies.shape[1]), dtype="double") + else: + _coef = np.array(coef, dtype="double", order="C") + arr_shape = frequencies.shape + (len(frequency_points), _coef.shape[1]) + dos = np.zeros(arr_shape, dtype="double") + + phonoc.tetrahedron_method_dos( + dos, + np.array(mesh, dtype="int_"), + frequency_points, + frequencies, + _coef, + np.array(grid_address, dtype="int_", order="C"), + np.array(grid_mapping_table, dtype="int_", order="C"), + relative_grid_address, + ) + if coef is None: + return dos[:, :, :, 0].sum(axis=0).sum(axis=0) / np.prod(mesh) + else: + return dos.sum(axis=0).sum(axis=0) / np.prod(mesh) diff --git a/phonopy/phonon/group_velocity.py b/phonopy/phonon/group_velocity.py index d676dd9c..cff9268f 100644 --- a/phonopy/phonon/group_velocity.py +++ b/phonopy/phonon/group_velocity.py @@ -1,3 +1,4 @@ +"""Group velocity calculation.""" # Copyright (C) 2013 Atsushi Togo # All rights reserved. # @@ -33,40 +34,20 @@ # POSSIBILITY OF SUCH DAMAGE. import warnings -import textwrap +from typing import Optional, Union + import numpy as np -from phonopy.units import VaspToTHz + from phonopy.harmonic.derivative_dynmat import DerivativeOfDynamicalMatrix +from phonopy.harmonic.dynamical_matrix import DynamicalMatrix, DynamicalMatrixNAC from phonopy.harmonic.force_constants import similarity_transformation from phonopy.phonon.degeneracy import degenerate_sets +from phonopy.structure.symmetry import Symmetry +from phonopy.units import VaspToTHz -def get_group_velocity(q, # q-point - dynamical_matrix, - q_length=None, # finite distance in q - symmetry=None, - frequency_factor_to_THz=VaspToTHz): - """Returns group velocity at a q-point.""" - gv = GroupVelocity(dynamical_matrix, - q_length=q_length, - symmetry=symmetry, - frequency_factor_to_THz=frequency_factor_to_THz) - gv.run([q]) - return gv.group_velocity[0] - - -def delta_dynamical_matrix(q, - delta_q, - dynmat): - dynmat.run(q - delta_q) - dm1 = dynmat.dynamical_matrix - dynmat.run(q + delta_q) - dm2 = dynmat.dynamical_matrix - return dm2 - dm1 - - -class GroupVelocity(object): - r"""Class to calculate group velocities of phonons +class GroupVelocity: + r"""Class to calculate group velocities of phonons. d omega ---- ------- = \ / omega @@ -82,21 +63,24 @@ class GroupVelocity(object): ---------- group_velocity : ndarray Group velocities at q-points. - shape=(q-points, 3), dtype='double', order='C' + shape=(q-points, num_band, 3), dtype='double', order='C' q_length : float Distance in reciprocal space used to calculate finite difference of dynamcial matrix. """ + Default_q_length = 1e-5 - def __init__(self, - dynamical_matrix, - q_length=None, - symmetry=None, - frequency_factor_to_THz=VaspToTHz, - cutoff_frequency=1e-4): - """ + def __init__( + self, + dynamical_matrix: Union[DynamicalMatrix, DynamicalMatrixNAC], + q_length=None, + symmetry: Optional[Symmetry] = None, + frequency_factor_to_THz=VaspToTHz, + cutoff_frequency=1e-4, + ): + """Init method. dynamical_matrix : DynamicalMatrix or DynamicalMatrixNAC Dynamical matrix class instance. @@ -118,21 +102,23 @@ class GroupVelocity(object): self._reciprocal_lattice_inv = primitive.cell self._reciprocal_lattice = np.linalg.inv(self._reciprocal_lattice_inv) self._q_length = q_length - if self._dynmat.is_nac() and self._dynmat.nac_method == 'gonze': + if self._dynmat.is_nac() and self._dynmat.nac_method == "gonze": if self._q_length is None: self._q_length = self.Default_q_length + + self._ddm: Optional[DerivativeOfDynamicalMatrix] if self._q_length is None: self._ddm = DerivativeOfDynamicalMatrix(dynamical_matrix) else: self._ddm = None + self._symmetry = symmetry self._factor = frequency_factor_to_THz self._cutoff_frequency = cutoff_frequency - self._directions = np.array([[1, 2, 3], - [1, 0, 0], - [0, 1, 0], - [0, 0, 1]], dtype='double') + self._directions = np.array( + [[1, 2, 3], [1, 0, 0], [0, 1, 0], [0, 0, 1]], dtype="double" + ) self._directions[0] /= np.linalg.norm(self._directions[0]) self._q_points = None @@ -152,43 +138,57 @@ class GroupVelocity(object): Direction in fractional coordinates of reciprocal space. """ - self._q_points = q_points self._perturbation = perturbation if perturbation is None: # Give an random direction to break symmetry self._directions[0] = np.array([1, 2, 3]) else: - self._directions[0] = np.dot( - self._reciprocal_lattice, perturbation) + self._directions[0] = np.dot(self._reciprocal_lattice, perturbation) self._directions[0] /= np.linalg.norm(self._directions[0]) gv = [self._calculate_group_velocity_at_q(q) for q in self._q_points] - self._group_velocities = np.array(gv, dtype='double', order='C') + self._group_velocities = np.array(gv, dtype="double", order="C") @property def q_length(self): + """Setter an getter of q_length.""" return self._q_length - def get_q_length(self): - return self.q_length - @q_length.setter def q_length(self, q_length): self._q_length = q_length + def get_q_length(self): + """Return q_length.""" + warnings.warn( + "GroupVelocity.get_q_length() is deprecated. " + "Use q_length attribute instead.", + DeprecationWarning, + ) + return self.q_length + def set_q_length(self, q_length): + """Set q_length.""" + warnings.warn( + "GroupVelocity.set_q_length() is deprecated. " + "Use q_length attribute instead.", + DeprecationWarning, + ) self.q_length = q_length @property def group_velocities(self): + """Return group velocities.""" return self._group_velocities def get_group_velocity(self): + """Return group velocities.""" warnings.warn( "GroupVelocity.get_group_velocity() is deprecated. " - "Use the attribute group_velocities.", - DeprecationWarning) + "Use group_velocities attribute instead.", + DeprecationWarning, + ) return self.group_velocities def _calculate_group_velocity_at_q(self, q): @@ -197,13 +197,13 @@ class GroupVelocity(object): eigvals, eigvecs = np.linalg.eigh(dm) eigvals = eigvals.real freqs = np.sqrt(abs(eigvals)) * np.sign(eigvals) * self._factor - gv = np.zeros((len(freqs), 3), dtype='double', order='C') + gv = np.zeros((len(freqs), 3), dtype="double", order="C") deg_sets = degenerate_sets(freqs) ddms = self._get_dD(np.array(q)) pos = 0 for deg in deg_sets: - gv[pos:pos+len(deg)] = self._perturb_D(ddms, eigvecs[:, deg]) + gv[pos : pos + len(deg)] = self._perturb_D(ddms, eigvecs[:, deg]) pos += len(deg) for i, f in enumerate(freqs): @@ -222,7 +222,6 @@ class GroupVelocity(object): def _symmetrize_group_velocity(self, gv, q): """Symmetrize obtained group velocities using site symmetries.""" - rotations = [] for r in self._symmetry.reciprocal_operations: q_in_BZ = q - np.rint(q) @@ -238,38 +237,35 @@ class GroupVelocity(object): return gv_sym / len(rotations) def _get_dD(self, q): - """Compute derivative or finite difference of dynamcial matrices""" - + """Compute derivative or finite difference of dynamcial matrices.""" if self._q_length is None: return self._get_dD_analytical(q) else: return self._get_dD_FD(q) def _get_dD_FD(self, q): - """Compute finite difference of dynamcial matrices""" - + """Compute finite difference of dynamcial matrices.""" ddm = [] for dqc in self._directions * self._q_length: dq = np.dot(self._reciprocal_lattice_inv, dqc) - ddm.append(delta_dynamical_matrix(q, dq, self._dynmat) / - self._q_length / 2) + ddm.append( + _delta_dynamical_matrix(q, dq, self._dynmat) / self._q_length / 2 + ) return np.array(ddm) def _get_dD_analytical(self, q): - """Compute derivative of dynamcial matrices""" - + """Compute derivative of dynamcial matrices.""" self._ddm.run(q) ddm = self._ddm.get_derivative_of_dynamical_matrix() - dtype = "c%d" % (np.dtype('double').itemsize * 2) - ddm_dirs = np.zeros((len(self._directions),) + ddm.shape[1:], - dtype=dtype) + dtype = "c%d" % (np.dtype("double").itemsize * 2) + ddm_dirs = np.zeros((len(self._directions),) + ddm.shape[1:], dtype=dtype) for i, dq in enumerate(self._directions): for j in range(3): ddm_dirs[i] += dq[j] * ddm[j] return ddm_dirs def _perturb_D(self, ddms, eigsets): - """Treat degeneracy + """Treat degeneracy. Group velocities are calculated using analytical continuation using specified directions (self._directions) in reciprocal space. @@ -281,15 +277,39 @@ class GroupVelocity(object): List of phonon eigenvectors of degenerate bands. """ - - eigvals, eigvecs = np.linalg.eigh( - np.dot(eigsets.T.conj(), np.dot(ddms[0], eigsets))) + _, eigvecs = np.linalg.eigh(np.dot(eigsets.T.conj(), np.dot(ddms[0], eigsets))) gv = [] rot_eigsets = np.dot(eigsets, eigvecs) for ddm in ddms[1:]: gv.append( - np.diag(np.dot(rot_eigsets.T.conj(), - np.dot(ddm, rot_eigsets))).real) + np.diag(np.dot(rot_eigsets.T.conj(), np.dot(ddm, rot_eigsets))).real + ) return np.transpose(gv) + + +def get_group_velocity( + q, # q-point + dynamical_matrix, + q_length=None, # finite distance in q + symmetry=None, + frequency_factor_to_THz=VaspToTHz, +): + """Return group velocity at a q-point.""" + gv = GroupVelocity( + dynamical_matrix, + q_length=q_length, + symmetry=symmetry, + frequency_factor_to_THz=frequency_factor_to_THz, + ) + gv.run([q]) + return gv.group_velocity[0] + + +def _delta_dynamical_matrix(q, delta_q, dynmat): + dynmat.run(q - delta_q) + dm1 = dynmat.dynamical_matrix + dynmat.run(q + delta_q) + dm2 = dynmat.dynamical_matrix + return dm2 - dm1 diff --git a/phonopy/phonon/irreps.py b/phonopy/phonon/irreps.py index e2c4c910..2faf3c56 100644 --- a/phonopy/phonon/irreps.py +++ b/phonopy/phonon/irreps.py @@ -1,3 +1,4 @@ +"""Calculate irreducible representation from eigenvectors.""" # Copyright (C) 2011 Atsushi Togo # All rights reserved. # @@ -32,32 +33,51 @@ # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. +from typing import Union + import numpy as np -from phonopy.structure.symmetry import Symmetry -from phonopy.harmonic.force_constants import similarity_transformation -from phonopy.phonon.degeneracy import degenerate_sets as get_degenerate_sets -from phonopy.units import VaspToTHz + from phonopy.harmonic.derivative_dynmat import DerivativeOfDynamicalMatrix +from phonopy.harmonic.dynamical_matrix import DynamicalMatrix, DynamicalMatrixNAC +from phonopy.harmonic.force_constants import similarity_transformation from phonopy.phonon.character_table import character_table +from phonopy.phonon.degeneracy import degenerate_sets as get_degenerate_sets +from phonopy.structure.symmetry import Symmetry +from phonopy.units import VaspToTHz -class IrReps(object): - def __init__(self, - dynamical_matrix, - q, - is_little_cogroup=False, - nac_q_direction=None, - factor=VaspToTHz, - symprec=1e-5, - degeneracy_tolerance=1e-5, - log_level=0): +class IrReps: + """Class to calculate irreducible representations from eigenvectors. + + Methods and terminologies used in this class may be easily found + in textbooks such as + - Group theory with applications in chemical physics by Patrick Jacobs + - Symmetry and condensed matter physics by M. El-Batanouny and F. Wooten + + """ + + def __init__( + self, + dynamical_matrix: Union[DynamicalMatrix, DynamicalMatrixNAC], + q, + is_little_cogroup=False, + nac_q_direction=None, + factor=VaspToTHz, + symprec=1e-5, + degeneracy_tolerance=None, + log_level=0, + ): + """Init method.""" self._is_little_cogroup = is_little_cogroup self._nac_q_direction = nac_q_direction self._factor = factor self._log_level = log_level self._q = np.array(q) - self._degeneracy_tolerance = degeneracy_tolerance + if degeneracy_tolerance is None: + self._degeneracy_tolerance = 1e-5 + else: + self._degeneracy_tolerance = degeneracy_tolerance self._symprec = symprec self._primitive = dynamical_matrix.primitive self._dynamical_matrix = dynamical_matrix @@ -65,25 +85,30 @@ class IrReps(object): self._character_table = None def run(self): + """Calculate irreps.""" self._set_eigenvectors(self._dynamical_matrix) - self._symmetry_dataset = Symmetry(self._primitive, - symprec=self._symprec).get_dataset() + self._symmetry_dataset = Symmetry( + self._primitive, symprec=self._symprec + ).dataset if not self._is_primitive_cell(): - print('') + print("") print("Non-primitve cell is used.") - print("Your unit cell may be transformed to a primitive cell " - "by PRIMITIVE_AXIS tag.") + print( + "Your unit cell may be transformed to a primitive cell " + "by PRIMITIVE_AXIS tag." + ) return False - (self._rotations_at_q, - self._translations_at_q) = self._get_rotations_at_q() + (self._rotations_at_q, self._translations_at_q) = self._get_rotations_at_q() self._g = len(self._rotations_at_q) - (self._pointgroup_symbol, - self._transformation_matrix, - self._conventional_rotations) = self._get_conventional_rotations() + ( + self._pointgroup_symbol, + self._transformation_matrix, + self._conventional_rotations, + ) = self._get_conventional_rotations() self._ground_matrices = self._get_ground_matrix() self._degenerate_sets = self._get_degenerate_sets() @@ -92,8 +117,10 @@ class IrReps(object): self._ir_labels = None - if (self._pointgroup_symbol in character_table.keys() and - character_table[self._pointgroup_symbol] is not None): + if ( + self._pointgroup_symbol in character_table.keys() + and character_table[self._pointgroup_symbol] is not None + ): self._rotation_symbols = self._get_rotation_symbols() if (abs(self._q) < self._symprec).all() and self._rotation_symbols: self._ir_labels = self._get_ir_labels() @@ -109,47 +136,61 @@ class IrReps(object): return True def _get_degenerate_sets(self): - deg_sets = get_degenerate_sets(self._freqs, - cutoff=self._degeneracy_tolerance) + deg_sets = get_degenerate_sets(self._freqs, cutoff=self._degeneracy_tolerance) self._ddm.run(self._q) return deg_sets def get_band_indices(self): + """Return band indices. + + Returns + ------- + See docstring of ``degenerate_sets``. + + """ return self._degenerate_sets def get_characters(self): + """Return characters of irreps.""" return self._characters def get_eigenvectors(self): + """Return eigenvectors.""" return self._eigvecs def get_irreps(self): + """Return irreps.""" return self._irreps def get_ground_matrices(self): + """Return ground matrices.""" return self._ground_matrices def get_rotation_symbols(self): + """Return symbols assigned to rotation matrices.""" return self._rotation_symbols def get_rotations(self): + """Return rotation matrices.""" return self._conventional_rotations def get_projection_operators(self, idx_irrep, i=None, j=None): + """Return projection operators.""" if i is None or j is None: return self._get_character_projection_operators(idx_irrep) else: return self._get_projection_operators(idx_irrep, i, j) def show(self, show_irreps=False): + """Show irreps.""" self._show(show_irreps) def write_yaml(self, show_irreps=False): + """Write irreps in yaml file.""" self._write_yaml(show_irreps) def _set_eigenvectors(self, dm): - if (self._nac_q_direction is not None and - (np.abs(self._q) < 1e-5).all()): + if self._nac_q_direction is not None and (np.abs(self._q) < 1e-5).all(): dm.run(self._q, q_direction=self._nac_q_direction) else: dm.run(self._q) @@ -159,8 +200,9 @@ class IrReps(object): def _get_rotations_at_q(self): rotations_at_q = [] trans_at_q = [] - for r, t in zip(self._symmetry_dataset['rotations'], - self._symmetry_dataset['translations']): + for r, t in zip( + self._symmetry_dataset["rotations"], self._symmetry_dataset["translations"] + ): # Using r is used instead of np.linalg.inv(r) diff = np.dot(self._q, r) - self._q @@ -176,14 +218,13 @@ class IrReps(object): def _get_conventional_rotations(self): rotations = self._rotations_at_q.copy() - pointgroup_symbol = self._symmetry_dataset['pointgroup'] - transformation_matrix = self._symmetry_dataset['transformation_matrix'] + pointgroup_symbol = self._symmetry_dataset["pointgroup"] + transformation_matrix = self._symmetry_dataset["transformation_matrix"] conventional_rotations = self._transform_rotations( - transformation_matrix, rotations) + transformation_matrix, rotations + ) - return (pointgroup_symbol, - transformation_matrix, - conventional_rotations) + return (pointgroup_symbol, transformation_matrix, conventional_rotations) def _transform_rotations(self, tmat, rotations): trans_rots = [] @@ -197,10 +238,9 @@ class IrReps(object): def _get_ground_matrix(self): matrices = [] - for (r, t) in zip(self._rotations_at_q, - self._translations_at_q): + for (r, t) in zip(self._rotations_at_q, self._translations_at_q): - lat = self._primitive.get_cell().T + lat = self._primitive.cell.T r_cart = similarity_transformation(lat, r) perm_mat = self._get_modified_permutation_matrix(r, t) @@ -217,8 +257,8 @@ class IrReps(object): return np.array(characters), np.array(irrep_dims) def _get_modified_permutation_matrix(self, r, t): - num_atom = self._primitive.get_number_of_atoms() - pos = self._primitive.get_scaled_positions() + num_atom = len(self._primitive) + pos = self._primitive.scaled_positions matrix = np.zeros((num_atom, num_atom), dtype=complex) for i, p1 in enumerate(pos): p_rot = np.dot(r, p1) + t @@ -232,8 +272,7 @@ class IrReps(object): # considering internal atomic positions, so # the phase factors of eigenvectors are shifted in # _get_irreps(). - phase_factor = np.dot( - self._q, np.dot(np.linalg.inv(r), p2 - p_rot)) + phase_factor = np.dot(self._q, np.dot(np.linalg.inv(r), p2 - p_rot)) # This phase factor comes from non-pure-translation of # each symmetry opration. @@ -247,8 +286,12 @@ class IrReps(object): def _get_irreps(self): eigvecs = [] phases = np.kron( - [np.exp(2j * np.pi * np.dot(self._q, pos)) - for pos in self._primitive.get_scaled_positions()], [1, 1, 1]) + [ + np.exp(2j * np.pi * np.dot(self._q, pos)) + for pos in self._primitive.scaled_positions + ], + [1, 1, 1], + ) for vec in self._eigvecs.T: eigvecs.append(vec * phases) @@ -278,20 +321,33 @@ class IrReps(object): def _get_character_projection_operators(self, idx_irrep): dim = self._irrep_dims[idx_irrep] chars = self._characters[idx_irrep] - return np.sum([mat * char.conj() - for mat, char in zip(self._ground_matrices, chars)], - axis=0) * dim / self._g + return ( + np.sum( + [mat * char.conj() for mat, char in zip(self._ground_matrices, chars)], + axis=0, + ) + * dim + / self._g + ) def _get_projection_operators(self, idx_irrep, i, j): dim = self._irrep_dims[idx_irrep] - return np.sum([mat * r[i, j].conj() for mat, r - in zip(self._ground_matrices, self._irreps[idx_irrep])], - axis=0) * dim / self._g + return ( + np.sum( + [ + mat * r[i, j].conj() + for mat, r in zip(self._ground_matrices, self._irreps[idx_irrep]) + ], + axis=0, + ) + * dim + / self._g + ) def _get_rotation_symbols(self): ptg_symbol = self._pointgroup_symbol for ct in character_table[ptg_symbol]: - mapping_table = ct['mapping_table'] + mapping_table = ct["mapping_table"] rotation_symbols = [] for r in self._conventional_rotations: rotation_symbols.append(_get_rotation_symbol(r, mapping_table)) @@ -307,21 +363,21 @@ class IrReps(object): def _get_ir_labels(self): ir_labels = [] - rot_list = self._character_table['rotation_list'] - char_table = self._character_table['character_table'] + rot_list = self._character_table["rotation_list"] + char_table = self._character_table["character_table"] for chars, deg_set in zip(self._characters, self._degenerate_sets): chars_ordered = np.zeros(len(rot_list), dtype=complex) for rs, ch in zip(self._rotation_symbols, chars): chars_ordered[rot_list.index(rs)] += ch for i, rl in enumerate(rot_list): - chars_ordered[i] /= len( - self._character_table['mapping_table'][rl]) + chars_ordered[i] /= len(self._character_table["mapping_table"][rl]) found = False for ct_label in char_table.keys(): - if (abs(chars_ordered - np.array(char_table[ct_label])) < - self._symprec).all(): + if ( + abs(chars_ordered - np.array(char_table[ct_label])) < self._symprec + ).all(): ir_labels.append(ct_label) found = True break @@ -342,8 +398,8 @@ class IrReps(object): def _is_primitive_cell(self): num_identity = 0 - for r in self._symmetry_dataset['rotations']: - if (r - np.eye(3, dtype='intc') == 0).all(): + for r in self._symmetry_dataset["rotations"]: + if (r - np.eye(3, dtype="intc") == 0).all(): num_identity += 1 if num_identity > 1: return False @@ -351,39 +407,41 @@ class IrReps(object): return True def _show(self, show_irreps): - print('') + print("") print("-------------------------------") print(" Irreducible representations") print("-------------------------------") print("q-point: %s" % self._q) print("Point group: %s" % self._pointgroup_symbol) - print('') + print("") if (np.abs(self._q) < self._symprec).all(): width = 6 print("Original rotation matrices:") - print('') + print("") _print_rotations(self._rotations_at_q, width=width) else: width = 4 print("Original symmetry operations:") - print('') - _print_rotations(self._rotations_at_q, - translations=self._translations_at_q, - width=width) + print("") + _print_rotations( + self._rotations_at_q, translations=self._translations_at_q, width=width + ) print("Transformation matrix:") - print('') + print("") for v in self._transformation_matrix: print("%6.3f %6.3f %6.3f" % tuple(v)) - print('') + print("") print("Rotation matrices by transformation matrix:") - print('') - _print_rotations(self._conventional_rotations, - rotation_symbols=self._rotation_symbols, - width=width) + print("") + _print_rotations( + self._conventional_rotations, + rotation_symbols=self._rotation_symbols, + width=width, + ) print("Character table:") - print('') + print("") for i, deg_set in enumerate(self._degenerate_sets): text = "%3d (%8.3f): " % (deg_set[0] + 1, self._freqs[deg_set[0]]) if self._ir_labels is None: @@ -394,23 +452,24 @@ class IrReps(object): else: print("%s%s" % (text, self._ir_labels[i])) _print_characters(self._characters[i]) - print('') + print("") if show_irreps: self._show_irreps() def _show_irreps(self): print("IR representations:") - print('') + print("") - for i, (deg_set, irrep_Rs) in enumerate(zip(self._degenerate_sets, - self._irreps)): + for i, (deg_set, irrep_Rs) in enumerate( + zip(self._degenerate_sets, self._irreps) + ): print("%3d (%8.3f):" % (deg_set[0] + 1, self._freqs[deg_set[0]])) - print('') + print("") for j, irrep_R in enumerate(irrep_Rs): for k, irrep_Rk in enumerate(irrep_R): text = " " - for l, irrep_Rkl in enumerate(irrep_Rk): + for ll, irrep_Rkl in enumerate(irrep_Rk): if irrep_Rkl.real > 0: sign_r = " " else: @@ -426,21 +485,24 @@ class IrReps(object): else: str_index = " " - if l > 0: - str_index = '' + if ll > 0: + str_index = "" text += "%s (%s%5.3f %s%5.3fi) " % ( str_index, - sign_r, abs(irrep_Rkl.real), - sign_i, abs(irrep_Rkl.imag)) + sign_r, + abs(irrep_Rkl.real), + sign_i, + abs(irrep_Rkl.imag), + ) print(text) if len(irrep_R) > 1: - print('') + print("") if len(irrep_R) == 1: - print('') + print("") def _write_yaml(self, show_irreps): - w = open("irreps.yaml", 'w') + w = open("irreps.yaml", "w") w.write("q-position: [ %12.7f, %12.7f, %12.7f ]\n" % tuple(self._q)) w.write("point_group: %s\n" % self._pointgroup_symbol) w.write("transformation_matrix:\n") @@ -487,30 +549,39 @@ class IrReps(object): w.write("\n") w.write("irreps:\n") for i, (deg_set, irrep_Rs) in enumerate( - zip(self._degenerate_sets, self._irreps)): + zip(self._degenerate_sets, self._irreps) + ): w.write("- # %d\n" % (i + 1)) for j, irrep_R in enumerate(irrep_Rs): if self._rotation_symbols: symbol = self._rotation_symbols[j] else: - symbol = '' + symbol = "" if len(deg_set) > 1: w.write(" - # %d %s\n" % (j + 1, symbol)) for k, v in enumerate(irrep_R): w.write(" - [ ") for x in v[:-1]: w.write("%10.7f, %10.7f, " % (x.real, x.imag)) - w.write("%10.7f, %10.7f ] # (" % - (v[-1].real, v[-1].imag)) + w.write("%10.7f, %10.7f ] # (" % (v[-1].real, v[-1].imag)) - w.write(("%5.0f" * len(v)) % - tuple((np.angle(v) / np.pi * 180) % 360)) + w.write( + ("%5.0f" * len(v)) + % tuple((np.angle(v) / np.pi * 180) % 360) + ) w.write(")\n") else: x = irrep_R[0][0] - w.write(" - [ [ %10.7f, %10.7f ] ] # (%3.0f) %d %s\n" % - (x.real, x.imag, - (np.angle(x) / np.pi * 180) % 360, j + 1, symbol)) + w.write( + " - [ [ %10.7f, %10.7f ] ] # (%3.0f) %d %s\n" + % ( + x.real, + x.imag, + (np.angle(x) / np.pi * 180) % 360, + j + 1, + symbol, + ) + ) pass @@ -543,20 +614,19 @@ def _print_characters(characters, width=6): text = "" -def _get_rotation_text(rotations, - translations, - rotation_symbols, - width, - num_rest, - i): +def _get_rotation_text(rotations, translations, rotation_symbols, width, num_rest, i): lines = [] if rotation_symbols is None: if translations is None: - lines.append((" %2d " * num_rest) % - tuple(np.arange(i * width, i * width + num_rest) + 1)) + lines.append( + (" %2d " * num_rest) + % tuple(np.arange(i * width, i * width + num_rest) + 1) + ) else: - lines.append((" %2d " * num_rest) % - tuple(np.arange(i * width, i * width + num_rest) + 1)) + lines.append( + (" %2d " * num_rest) + % tuple(np.arange(i * width, i * width + num_rest) + 1) + ) else: text = "" for k in range(num_rest): @@ -588,29 +658,24 @@ def _get_rotation_text(rotations, if translations is not None: text += "%5.2f " % translations[i * width + k][j] lines.append(text) - lines.append('') + lines.append("") return "\n".join(lines) -def _print_rotations(rotations, - translations=None, - rotation_symbols=None, - width=6): +def _print_rotations(rotations, translations=None, rotation_symbols=None, width=6): for i in range(len(rotations) // width): - print(_get_rotation_text(rotations, - translations, - rotation_symbols, - width, - width, - i)) + print( + _get_rotation_text( + rotations, translations, rotation_symbols, width, width, i + ) + ) num_rest = len(rotations) % width if num_rest > 0: i = len(rotations) // width - print(_get_rotation_text(rotations, - translations, - rotation_symbols, - width, - num_rest, - i)) + print( + _get_rotation_text( + rotations, translations, rotation_symbols, width, num_rest, i + ) + ) diff --git a/phonopy/phonon/mesh.py b/phonopy/phonon/mesh.py index f4618d67..a253c74a 100644 --- a/phonopy/phonon/mesh.py +++ b/phonopy/phonon/mesh.py @@ -1,3 +1,4 @@ +"""Phonon calculation on sampling mesh.""" # Copyright (C) 2011 Atsushi Togo # All rights reserved. # @@ -32,13 +33,17 @@ # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. +import warnings + import numpy as np -from phonopy.units import VaspToTHz + +from phonopy.harmonic.dynamical_matrix import DynamicalMatrix from phonopy.structure.grid_points import GridPoints +from phonopy.units import VaspToTHz -class MeshBase(object): - """Base class of Mesh and IterMesh classes +class MeshBase: + """Base class of Mesh and IterMesh classes. Attributes ---------- @@ -71,30 +76,34 @@ class MeshBase(object): """ - def __init__(self, - dynamical_matrix, - mesh, - shift=None, - is_time_reversal=True, - is_mesh_symmetry=True, - with_eigenvectors=False, - is_gamma_center=False, - rotations=None, # Point group operations in real space - factor=VaspToTHz): - self._mesh = np.array(mesh, dtype='intc') + def __init__( + self, + dynamical_matrix: DynamicalMatrix, + mesh, + shift=None, + is_time_reversal=True, + is_mesh_symmetry=True, + with_eigenvectors=False, + is_gamma_center=False, + rotations=None, # Point group operations in real space + factor=VaspToTHz, + ): + """Init method.""" + self._mesh = np.array(mesh, dtype="intc") self._with_eigenvectors = with_eigenvectors self._factor = factor self._cell = dynamical_matrix.primitive self._dynamical_matrix = dynamical_matrix - self._gp = GridPoints(self._mesh, - np.linalg.inv(self._cell.cell), - q_mesh_shift=shift, - is_gamma_center=is_gamma_center, - is_time_reversal=(is_time_reversal and - is_mesh_symmetry), - rotations=rotations, - is_mesh_symmetry=is_mesh_symmetry) + self._gp = GridPoints( + self._mesh, + np.linalg.inv(self._cell.cell), + q_mesh_shift=shift, + is_gamma_center=is_gamma_center, + is_time_reversal=(is_time_reversal and is_mesh_symmetry), + rotations=rotations, + is_mesh_symmetry=is_mesh_symmetry, + ) self._qpoints = self._gp.qpoints self._weights = self._gp.weights @@ -106,60 +115,106 @@ class MeshBase(object): @property def mesh_numbers(self): + """Return mesh numbers.""" return self._mesh def get_mesh_numbers(self): + """Return mesh numbers.""" + warnings.warn( + "MeshBase.get_mesh_numbers() is deprecated. Use mesh_numbers attribute.", + DeprecationWarning, + ) return self.mesh_numbers @property def qpoints(self): + """Return (irreducible) q-points.""" return self._qpoints def get_qpoints(self): + """Return (irreducible) q-points.""" + warnings.warn( + "MeshBase.get_qpoints() is deprecated. Use qpoints attribute.", + DeprecationWarning, + ) return self.qpoints @property def weights(self): + """Return (irreducible) weights of q-points.""" return self._weights def get_weights(self): + """Return (irreducible) weights of q-points.""" + warnings.warn( + "MeshBase.get_weights()) is deprecated. Use weights attribute.", + DeprecationWarning, + ) return self.weights @property def grid_address(self): + """Return mesh grid addresses.""" return self._gp.grid_address def get_grid_address(self): + """Return mesh grid addresses.""" + warnings.warn( + "MeshBase.get_grid_address()) is deprecated. Use grid_address attribute.", + DeprecationWarning, + ) return self.grid_address @property def ir_grid_points(self): + """Return irreducible grid indices.""" return self._gp.ir_grid_points def get_ir_grid_points(self): + """Return irreducible grid indices.""" + warnings.warn( + "MeshBase.get_ir_grid_points() is deprecated. " + "Use ir_grid_points attribute.", + DeprecationWarning, + ) return self.ir_grid_points @property def grid_mapping_table(self): + """Return grid index mapping table.""" return self._gp.grid_mapping_table def get_grid_mapping_table(self): + """Return grid index mapping table.""" + warnings.warn( + "MeshBase.get_grid_mapping_table() is deprecated. " + "Use grid_mapping_table attribute.", + DeprecationWarning, + ) return self.grid_mapping_table @property def dynamical_matrix(self): + """Return dynamical matrix class instance.""" return self._dynamical_matrix def get_dynamical_matrix(self): + """Return dynamical matrix class instance.""" + warnings.warn( + "MeshBase.get_dynamical_matrix() is deprecated. " + "Use dynamical_matrix attribute.", + DeprecationWarning, + ) return self.dynamical_matrix @property def with_eigenvectors(self): + """Whether eigenvectors are calculated or not.""" return self._with_eigenvectors class Mesh(MeshBase): - """Class for phonons on mesh grid + """Class for phonons on mesh grid. Frequencies and eigenvectors can be also accessible by iterator representation to be compatible with IterMesh. @@ -184,42 +239,52 @@ class Mesh(MeshBase): More attributes from MeshBase should be watched. """ - def __init__(self, - dynamical_matrix, - mesh, - shift=None, - is_time_reversal=True, - is_mesh_symmetry=True, - with_eigenvectors=False, - is_gamma_center=False, - group_velocity=None, - rotations=None, # Point group operations in real space - factor=VaspToTHz, - use_lapack_solver=False): - MeshBase.__init__(self, - dynamical_matrix, - mesh, - shift=shift, - is_time_reversal=is_time_reversal, - is_mesh_symmetry=is_mesh_symmetry, - with_eigenvectors=with_eigenvectors, - is_gamma_center=is_gamma_center, - rotations=rotations, - factor=factor) + + def __init__( + self, + dynamical_matrix, + mesh, + shift=None, + is_time_reversal=True, + is_mesh_symmetry=True, + with_eigenvectors=False, + is_gamma_center=False, + group_velocity=None, + rotations=None, # Point group operations in real space + factor=VaspToTHz, + use_lapack_solver=False, + ): + """Init method.""" + super().__init__( + dynamical_matrix, + mesh, + shift=shift, + is_time_reversal=is_time_reversal, + is_mesh_symmetry=is_mesh_symmetry, + with_eigenvectors=with_eigenvectors, + is_gamma_center=is_gamma_center, + rotations=rotations, + factor=factor, + ) self._group_velocity = group_velocity self._group_velocities = None self._use_lapack_solver = use_lapack_solver def __iter__(self): + """Define iterator over q-points. + + Initially, all phonons are computed and stored in arrays. + Then this is just used as an iterator to return exisiting results. + The purpose of this iterator is compatible use of IterMesh. + + """ if self._frequencies is None: self.run() return self - def next(self): - return self.__next__() - def __next__(self): + """Return phonon frequencies and eigenvectors at each q-point.""" if self._q_count == len(self._qpoints): self._q_count = 0 raise StopIteration @@ -232,22 +297,30 @@ class Mesh(MeshBase): return self._frequencies[i], self._eigenvectors[i] def run(self): + """Calculate phonons at all required q-points.""" self._set_phonon() if self._group_velocity is not None: self._set_group_velocities(self._group_velocity) @property def frequencies(self): + """Return phonon frequencies.""" if self._frequencies is None: self.run() return self._frequencies def get_frequencies(self): + """Return phonon frequencies.""" + warnings.warn( + "Mesh.get_frequencies() is deprecated. " "Use frequencies attribute.", + DeprecationWarning, + ) return self.frequencies @property def eigenvectors(self): - """ + """Return eigenvectors. + Eigenvectors is a numpy array of three dimension. The first index runs through q-points. In the second and third indices, eigenvectors obtained @@ -255,57 +328,70 @@ class Mesh(MeshBase): The third index corresponds to the eigenvalue's index. The second index is for atoms [x1, y1, z1, x2, y2, z2, ...]. + """ if self._frequencies is None: self.run() return self._eigenvectors def get_eigenvectors(self): + """Return eigenvectors.""" + warnings.warn( + "Mesh.get_eigenvectors() is deprecated. " "Use eigenvectors attribute.", + DeprecationWarning, + ) return self.eigenvectors @property def group_velocities(self): + """Return group velocities.""" if self._frequencies is None: self.run() return self._group_velocities def get_group_velocities(self): + """Return group velocities.""" + warnings.warn( + "Mesh.get_group_velocities() is deprecated. " + "Use group_velocities attribute.", + DeprecationWarning, + ) return self.group_velocities - def write_hdf5(self): + def write_hdf5(self, filename="mesh.hdf5"): + """Write results to hdf5 file.""" import h5py - with h5py.File('mesh.hdf5', 'w') as w: - w.create_dataset('mesh', data=self._mesh) - w.create_dataset('qpoint', data=self._qpoints) - w.create_dataset('weight', data=self._weights) - w.create_dataset('frequency', data=self._frequencies) - if self._eigenvectors is not None: - w.create_dataset('eigenvector', data=self._eigenvectors) - if self._group_velocities is not None: - w.create_dataset('group_velocity', data=self._group_velocities) - def write_yaml(self): - natom = self._cell.get_number_of_atoms() - rec_lattice = np.linalg.inv(self._cell.get_cell()) # column vectors - distances = np.sqrt( - np.sum(np.dot(self._qpoints, rec_lattice.T) ** 2, axis=1)) + with h5py.File(filename, "w") as w: + w.create_dataset("mesh", data=self._mesh) + w.create_dataset("qpoint", data=self._qpoints) + w.create_dataset("weight", data=self._weights) + w.create_dataset("frequency", data=self._frequencies) + if self._eigenvectors is not None: + w.create_dataset("eigenvector", data=self._eigenvectors) + if self._group_velocities is not None: + w.create_dataset("group_velocity", data=self._group_velocities) + + def write_yaml(self, filename="mesh.yaml"): + """Write results to yaml file.""" + natom = len(self._cell) + rec_lattice = np.linalg.inv(self._cell.cell) # column vectors + distances = np.sqrt(np.sum(np.dot(self._qpoints, rec_lattice.T) ** 2, axis=1)) lines = [] lines.append("mesh: [ %5d, %5d, %5d ]" % tuple(self._mesh)) lines.append("nqpoint: %-7d" % self._qpoints.shape[0]) lines.append("reciprocal_lattice:") - for vec, axis in zip(rec_lattice.T, ('a*', 'b*', 'c*')): - lines.append("- [ %12.8f, %12.8f, %12.8f ] # %2s" % - (tuple(vec) + (axis,))) + for vec, axis in zip(rec_lattice.T, ("a*", "b*", "c*")): + lines.append("- [ %12.8f, %12.8f, %12.8f ] # %2s" % (tuple(vec) + (axis,))) lines.append("natom: %-7d" % natom) lines.append(str(self._cell)) lines.append("") lines.append("phonon:") for i, (q, d) in enumerate(zip(self._qpoints, distances)): - lines.append("- q-position: [ %12.7f, %12.7f, %12.7f ]" - % tuple(q)) + lines.append("- q-position: [ %12.7f, %12.7f, %12.7f ]" % tuple(q)) lines.append(" distance_from_gamma: %12.9f" % d) lines.append(" weight: %-5d" % self._weights[i]) lines.append(" band:") @@ -315,43 +401,58 @@ class Mesh(MeshBase): lines.append(" frequency: %15.10f" % freq) if self._group_velocities is not None: - lines.append(" group_velocity: " - "[ %13.7f, %13.7f, %13.7f ]" % - tuple(self._group_velocities[i, j])) + lines.append( + " group_velocity: " + "[ %13.7f, %13.7f, %13.7f ]" + % tuple(self._group_velocities[i, j]) + ) if self._with_eigenvectors: lines.append(" eigenvector:") for k in range(natom): - lines.append(" - # atom %d" % (k+1)) - for l in (0, 1, 2): + lines.append(" - # atom %d" % (k + 1)) + for ll in (0, 1, 2): lines.append( " - [ %17.14f, %17.14f ]" - % (self._eigenvectors[i, k*3+l, j].real, - self._eigenvectors[i, k*3+l, j].imag)) + % ( + self._eigenvectors[i, k * 3 + ll, j].real, + self._eigenvectors[i, k * 3 + ll, j].imag, + ) + ) lines.append("") - with open('mesh.yaml', 'w') as w: + with open(filename, "w") as w: w.write("\n".join(lines)) def _set_phonon(self): - num_band = self._cell.get_number_of_atoms() * 3 + num_band = len(self._cell) * 3 num_qpoints = len(self._qpoints) - self._frequencies = np.zeros((num_qpoints, num_band), dtype='double') + self._frequencies = np.zeros((num_qpoints, num_band), dtype="double") if self._with_eigenvectors or self._use_lapack_solver: - dtype = "c%d" % (np.dtype('double').itemsize * 2) + dtype = "c%d" % (np.dtype("double").itemsize * 2) self._eigenvectors = np.zeros( - (num_qpoints, num_band, num_band,), dtype=dtype, order='C') + ( + num_qpoints, + num_band, + num_band, + ), + dtype=dtype, + order="C", + ) if self._use_lapack_solver: from phono3py.phonon.solver import get_phonons_at_qpoints - get_phonons_at_qpoints(self._frequencies, - self._eigenvectors, - self._dynamical_matrix, - self._qpoints, - self._factor, - nac_q_direction=None, - lapack_zheev_uplo='L') + + get_phonons_at_qpoints( + self._frequencies, + self._eigenvectors, + self._dynamical_matrix, + self._qpoints, + self._factor, + nac_q_direction=None, + lapack_zheev_uplo="L", + ) else: for i, q in enumerate(self._qpoints): self._dynamical_matrix.run(q) @@ -361,10 +462,14 @@ class Mesh(MeshBase): eigenvalues = eigvals.real else: eigenvalues = np.linalg.eigvalsh(dm).real - self._frequencies[i] = np.array(np.sqrt(abs(eigenvalues)) * - np.sign(eigenvalues), - dtype='double', - order='C') * self._factor + self._frequencies[i] = ( + np.array( + np.sqrt(abs(eigenvalues)) * np.sign(eigenvalues), + dtype="double", + order="C", + ) + * self._factor + ) def _set_group_velocities(self, group_velocity): group_velocity.run(self._qpoints) @@ -372,7 +477,7 @@ class Mesh(MeshBase): class IterMesh(MeshBase): - """Generator class for phonons on mesh grid + """Generator class for phonons on mesh grid. Not like as Mesh class, frequencies and eigenvectors are not stored, instead generated by iterator. This may be used for @@ -383,34 +488,38 @@ class IterMesh(MeshBase): Attributes from MeshBase should be watched. """ - def __init__(self, - dynamical_matrix, - mesh, - shift=None, - is_time_reversal=True, - is_mesh_symmetry=True, - with_eigenvectors=False, - is_gamma_center=False, - rotations=None, # Point group operations in real space - factor=VaspToTHz): - MeshBase.__init__(self, - dynamical_matrix, - mesh, - shift=shift, - is_time_reversal=is_time_reversal, - is_mesh_symmetry=is_mesh_symmetry, - with_eigenvectors=with_eigenvectors, - is_gamma_center=is_gamma_center, - rotations=rotations, - factor=factor) + + def __init__( + self, + dynamical_matrix, + mesh, + shift=None, + is_time_reversal=True, + is_mesh_symmetry=True, + with_eigenvectors=False, + is_gamma_center=False, + rotations=None, # Point group operations in real space + factor=VaspToTHz, + ): + """Init method.""" + super().__init__( + dynamical_matrix, + mesh, + shift=shift, + is_time_reversal=is_time_reversal, + is_mesh_symmetry=is_mesh_symmetry, + with_eigenvectors=with_eigenvectors, + is_gamma_center=is_gamma_center, + rotations=rotations, + factor=factor, + ) def __iter__(self): + """Define iterator over q-points.""" return self - def next(self): - return self.__next__() - def __next__(self): + """Calculate phonons at a q-point.""" if self._q_count == len(self._qpoints): self._q_count = 0 raise StopIteration @@ -423,9 +532,13 @@ class IterMesh(MeshBase): eigenvalues = eigvals.real else: eigenvalues = np.linalg.eigvalsh(dm).real - frequencies = np.array(np.sqrt(abs(eigenvalues)) * - np.sign(eigenvalues), - dtype='double', - order='C') * self._factor + frequencies = ( + np.array( + np.sqrt(abs(eigenvalues)) * np.sign(eigenvalues), + dtype="double", + order="C", + ) + * self._factor + ) self._q_count += 1 return frequencies, eigenvectors diff --git a/phonopy/phonon/modulation.py b/phonopy/phonon/modulation.py index dd2a570d..a14b5b33 100644 --- a/phonopy/phonon/modulation.py +++ b/phonopy/phonon/modulation.py @@ -1,3 +1,4 @@ +"""Create atomic displacements.""" # Copyright (C) 2011 Atsushi Togo # All rights reserved. # @@ -32,31 +33,34 @@ # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. +from typing import Union + import numpy as np -from phonopy.structure.cells import get_supercell -from phonopy.interface.vasp import write_vasp -from phonopy.units import VaspToTHz -from phonopy.phonon.degeneracy import get_eigenvectors + from phonopy.harmonic.derivative_dynmat import DerivativeOfDynamicalMatrix +from phonopy.harmonic.dynamical_matrix import DynamicalMatrix, DynamicalMatrixNAC +from phonopy.interface.vasp import write_vasp +from phonopy.phonon.degeneracy import get_eigenvectors +from phonopy.structure.cells import get_supercell +from phonopy.units import VaspToTHz -class Modulation(object): - def __init__(self, - dynamical_matrix, - dimension, - phonon_modes, - delta_q=None, - derivative_order=None, - nac_q_direction=None, - factor=VaspToTHz): +class Modulation: + """Class to create atomic displacements.""" - """Class describe atomic modulations - - Atomic modulations corresponding to phonon modes are created. - - """ + def __init__( + self, + dynamical_matrix: Union[DynamicalMatrix, DynamicalMatrixNAC], + dimension, + phonon_modes, + delta_q=None, + derivative_order=None, + nac_q_direction=None, + factor=VaspToTHz, + ): + """Init method.""" self._dm = dynamical_matrix - self._primitive = dynamical_matrix.get_primitive() + self._primitive = dynamical_matrix.primitive self._phonon_modes = phonon_modes self._dimension = np.array(dimension).ravel() self._delta_q = delta_q # 1st/2nd order perturbation direction @@ -65,16 +69,22 @@ class Modulation(object): self._derivative_order = derivative_order self._factor = factor - self._u = [] - self._eigvecs = [] - self._eigvals = [] - self._supercell = None - dim = self._get_dimension_3x3() self._supercell = get_supercell(self._primitive, dim) + complex_dtype = "c%d" % (np.dtype("double").itemsize * 2) + self._u = np.zeros( + (len(self._phonon_modes), len(self._supercell), 3), + dtype=complex_dtype, + order="C", + ) + self._eigvals = np.zeros(len(self._phonon_modes), dtype="double") + self._eigvecs = np.zeros( + (len(self._phonon_modes), len(self._primitive) * 3), dtype=complex_dtype + ) def run(self): - for ph_mode in self._phonon_modes: + """Calculate modulations.""" + for i, ph_mode in enumerate(self._phonon_modes): q, band_index, amplitude, argument = ph_mode eigvals, eigvecs = get_eigenvectors( q, @@ -82,29 +92,30 @@ class Modulation(object): self._ddm, perturbation=self._delta_q, derivative_order=self._derivative_order, - nac_q_direction=self._nac_q_direction) - u = self._get_displacements(eigvecs[:, band_index], - q, - amplitude, - argument) - self._u.append(u) - self._eigvecs.append(eigvecs[:, band_index]) - self._eigvals.append(eigvals[band_index]) + nac_q_direction=self._nac_q_direction, + ) + u = self._get_displacements(eigvecs[:, band_index], q, amplitude, argument) + self._u[i] = u + self._eigvecs[i] = eigvecs[:, band_index] + self._eigvals[i] = eigvals[band_index] def get_modulated_supercells(self): + """Return modulations.""" modulations = [] for u in self._u: modulations.append(self._get_cell_with_modulation(u)) return modulations def get_modulations_and_supercell(self): + """Return modulations and perfect supercell.""" return self._u, self._supercell def write(self, filename="MPOSCAR"): + """Write supercells with modulations to MPOSCARs.""" deltas = [] for i, u in enumerate(self._u): cell = self._get_cell_with_modulation(u) - write_vasp((filename+"-%03d") % (i+1), cell, direct=True) + write_vasp((filename + "-%03d") % (i + 1), cell, direct=True) deltas.append(u) sum_of_deltas = np.sum(deltas, axis=0) @@ -112,20 +123,21 @@ class Modulation(object): write_vasp(filename, cell, direct=True) no_modulations = np.zeros(sum_of_deltas.shape, dtype=complex) cell = self._get_cell_with_modulation(no_modulations) - write_vasp(filename+"-orig", cell, direct=True) + write_vasp(filename + "-orig", cell, direct=True) - def write_yaml(self): - self._write_yaml() + def write_yaml(self, filename="modulation.yaml"): + """Write modulations to file in yaml.""" + self._write_yaml(filename=filename) def _get_cell_with_modulation(self, modulation): - lattice = self._supercell.get_cell() - positions = self._supercell.get_positions() + lattice = self._supercell.cell + positions = self._supercell.positions positions += modulation.real scaled_positions = np.dot(positions, np.linalg.inv(lattice)) for p in scaled_positions: p -= np.floor(p) cell = self._supercell.copy() - cell.set_scaled_positions(scaled_positions) + cell.scaled_positions = scaled_positions return cell @@ -137,26 +149,25 @@ class Modulation(object): else: dim = np.array(self._dimension) if dim.shape == (3, 3): - dim = np.array(dim, dtype='intc') + dim = np.array(dim, dtype="intc") else: print("Dimension is incorrectly set. Unit cell is used.") - dim = np.eye(3, dtype='intc') + dim = np.eye(3, dtype="intc") return dim def _get_displacements(self, eigvec, q, amplitude, argument): - m = self._supercell.get_masses() - s2u_map = self._supercell.get_supercell_to_unitcell_map() - u2u_map = self._supercell.get_unitcell_to_unitcell_map() + m = self._supercell.masses + s2u_map = self._supercell.s2u_map + u2u_map = self._supercell.u2u_map s2uu_map = [u2u_map[x] for x in s2u_map] - spos = self._supercell.get_scaled_positions() - dim = self._supercell.get_supercell_matrix() - coefs = (np.exp(2j * np.pi * np.dot(np.dot(spos, dim.T), q)) - / np.sqrt(m)) + spos = self._supercell.scaled_positions + dim = self._supercell.supercell_matrix + coefs = np.exp(2j * np.pi * np.dot(np.dot(spos, dim.T), q)) / np.sqrt(m) u = [] for i, coef in enumerate(coefs): eig_index = s2uu_map[i] * 3 - u.append(eigvec[eig_index:eig_index + 3] * coef) + u.append(eigvec[eig_index : eig_index + 3] * coef) u = np.array(u) / np.sqrt(len(m)) phase_factor = self._get_phase_factor(u, argument) @@ -177,10 +188,10 @@ class Modulation(object): e = np.array(eigvals).real return np.sqrt(np.abs(e)) * np.sign(e) * self._factor - def _write_yaml(self): - w = open('modulation.yaml', 'w') - primitive = self._dm.get_primitive() - num_atom = primitive.get_number_of_atoms() + def _write_yaml(self, filename="modulation.yaml"): + w = open(filename, "w") + primitive = self._dm.primitive + num_atom = len(primitive) w.write("primitive_cell:\n") self._write_cell_yaml(primitive, w) @@ -190,11 +201,10 @@ class Modulation(object): for v in dim: w.write(" - [ %d, %d, %d ]\n" % tuple(v)) self._write_cell_yaml(self._supercell, w) - inv_lattice = np.linalg.inv(self._supercell.get_cell().T) + inv_lattice = np.linalg.inv(self._supercell.cell.T) w.write("modulations:\n") - for u, mode in zip(self._u, - self._phonon_modes): + for u, mode in zip(self._u, self._phonon_modes): q = mode[0] w.write("- q-position: [ %12.7f, %12.7f, %12.7f ]\n" % tuple(q)) w.write(" band: %d\n" % (mode[1] + 1)) @@ -202,28 +212,34 @@ class Modulation(object): w.write(" phase: %f\n" % mode[3]) w.write(" displacements:\n") for i, p in enumerate(u): - w.write(" - [ %20.15f, %20.15f ] # %d x (%f)\n" % - (p[0].real, p[0].imag, i + 1, abs(p[0]))) - w.write(" - [ %20.15f, %20.15f ] # %d y (%f)\n" % - (p[1].real, p[1].imag, i + 1, abs(p[1]))) - w.write(" - [ %20.15f, %20.15f ] # %d z (%f)\n" % - (p[2].real, p[2].imag, i + 1, abs(p[2]))) + w.write( + " - [ %20.15f, %20.15f ] # %d x (%f)\n" + % (p[0].real, p[0].imag, i + 1, abs(p[0])) + ) + w.write( + " - [ %20.15f, %20.15f ] # %d y (%f)\n" + % (p[1].real, p[1].imag, i + 1, abs(p[1])) + ) + w.write( + " - [ %20.15f, %20.15f ] # %d z (%f)\n" + % (p[2].real, p[2].imag, i + 1, abs(p[2])) + ) w.write(" fractional_displacements:\n") for i, p in enumerate(np.dot(u, inv_lattice.T)): - w.write(" - [ %20.15f, %20.15f ] # %d a\n" % - (p[0].real, p[0].imag, i + 1)) - w.write(" - [ %20.15f, %20.15f ] # %d b\n" % - (p[1].real, p[1].imag, i + 1)) - w.write(" - [ %20.15f, %20.15f ] # %d c\n" % - (p[2].real, p[2].imag, i + 1)) + w.write( + " - [ %20.15f, %20.15f ] # %d a\n" % (p[0].real, p[0].imag, i + 1) + ) + w.write( + " - [ %20.15f, %20.15f ] # %d b\n" % (p[1].real, p[1].imag, i + 1) + ) + w.write( + " - [ %20.15f, %20.15f ] # %d c\n" % (p[2].real, p[2].imag, i + 1) + ) w.write("phonon:\n") freqs = self._eigvals_to_frequencies(self._eigvals) - for eigvec, freq, mode in zip(self._eigvecs, - freqs, - self._phonon_modes): - w.write("- q-position: [ %12.7f, %12.7f, %12.7f ]\n" - % tuple(mode[0])) + for eigvec, freq, mode in zip(self._eigvecs, freqs, self._phonon_modes): + w.write("- q-position: [ %12.7f, %12.7f, %12.7f ]\n" % tuple(mode[0])) w.write(" band: %d\n" % (mode[1] + 1)) w.write(" amplitude: %f\n" % mode[2]) w.write(" phase: %f\n" % mode[3]) @@ -233,8 +249,10 @@ class Modulation(object): w.write(" - # atom %d\n" % (j + 1)) for k in (0, 1, 2): val = eigvec[j * 3 + k] - w.write(" - [ %17.14f, %17.14f ] # %f\n" % - (val.real, val.imag, np.angle(val, deg=True))) + w.write( + " - [ %17.14f, %17.14f ] # %f\n" + % (val.real, val.imag, np.angle(val, deg=True)) + ) def _write_cell_yaml(self, cell, w): lattice = cell.get_cell() @@ -246,9 +264,8 @@ class Modulation(object): w.write(" - { name: %2s, mass: %10.5f }\n" % (s, m)) w.write(" reciprocal_lattice:\n") - for vec, axis in zip(np.linalg.inv(lattice), ('a*', 'b*', 'c*')): - w.write(" - [ %12.8f, %12.8f, %12.8f ] # %2s\n" % - (tuple(vec) + (axis,))) + for vec, axis in zip(np.linalg.inv(lattice), ("a*", "b*", "c*")): + w.write(" - [ %12.8f, %12.8f, %12.8f ] # %2s\n" % (tuple(vec) + (axis,))) w.write(" real_lattice:\n") w.write(" - [ %20.15f, %20.15f, %20.15f ]\n" % (tuple(lattice[0]))) w.write(" - [ %20.15f, %20.15f, %20.15f ]\n" % (tuple(lattice[1]))) diff --git a/phonopy/phonon/moment.py b/phonopy/phonon/moment.py index 27f63b21..b2373d9d 100644 --- a/phonopy/phonon/moment.py +++ b/phonopy/phonon/moment.py @@ -1,3 +1,4 @@ +"""Calculate phonon state moments.""" # Copyright (C) 2016 Atsushi Togo # All rights reserved. # @@ -32,14 +33,24 @@ # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. +import warnings + import numpy as np -class PhononMoment(object): - def __init__(self, - frequencies, - weights, - eigenvectors=None): +class PhononMoment: + """Calculate phonon state moments. + + Attributes + ---------- + moment : float or ndarray + Phonon state moment of specified order (float) or + projected phonon state moment of specified order (ndarray). + + """ + + def __init__(self, frequencies, weights, eigenvectors=None): + """Init method.""" self._frequencies = frequencies self._eigenvectors = eigenvectors self._weights = weights @@ -50,15 +61,20 @@ class PhononMoment(object): @property def moment(self): + """Return phonon state moment.""" return self._moment def get_moment(self): + """Return phonon state moment.""" + warnings.warn( + "PhononMoment.get_moment() is deprecated. " + "Use PhononMoment.moment attribute.", + DeprecationWarning, + ) return self.moment - def set_frequency_range(self, - freq_min=None, - freq_max=None, - tolerance=1e-8): + def set_frequency_range(self, freq_min=None, freq_max=None, tolerance=1e-8): + """Set frequeny range where moment is computed.""" if freq_min is None: self._fmin = tolerance else: @@ -70,6 +86,7 @@ class PhononMoment(object): self._fmax = freq_max + tolerance def run(self, order=1): + """Calculate phonon state moment of specified order.""" if self._eigenvectors is None: self._get_moment(order) else: @@ -80,20 +97,26 @@ class PhononMoment(object): norm0 = 0 for i, w in enumerate(self._weights): for freq in self._frequencies[i]: - if self._fmin < freq and freq < self._fmax : + if self._fmin < freq and freq < self._fmax: norm0 += w moment += freq ** order * w self._moment = moment / norm0 def _get_projected_moment(self, order): - moment = np.zeros(self._frequencies.shape[1], dtype='double') + moment = np.zeros(self._frequencies.shape[1], dtype="double") norm0 = np.zeros_like(moment) for i, w in enumerate(self._weights): - for freq, eigvec in zip(self._frequencies[i], - self._eigenvectors[i].T): - if self._fmin < freq and freq < self._fmax : + for freq, eigvec in zip(self._frequencies[i], self._eigenvectors[i].T): + if self._fmin < freq and freq < self._fmax: projection = np.abs(eigvec) ** 2 norm0 += w * projection moment += freq ** order * w * projection - self._moment = np.array([np.sum((moment / norm0)[i * 3:(i + 1) * 3]) - for i in range(len(moment) // 3)]) / 3 + self._moment = ( + np.array( + [ + np.sum((moment / norm0)[i * 3 : (i + 1) * 3]) + for i in range(len(moment) // 3) + ] + ) + / 3 + ) diff --git a/phonopy/phonon/qpoints.py b/phonopy/phonon/qpoints.py index b550593e..7a2fdf76 100644 --- a/phonopy/phonon/qpoints.py +++ b/phonopy/phonon/qpoints.py @@ -1,3 +1,4 @@ +"""Phonon calculation at specific q-points.""" # Copyright (C) 2011 Atsushi Togo # All rights reserved. # @@ -33,12 +34,18 @@ # POSSIBILITY OF SUCH DAMAGE. import warnings +from typing import Optional, Union + import numpy as np + +from phonopy.harmonic.dynamical_matrix import DynamicalMatrix, DynamicalMatrixNAC +from phonopy.phonon.group_velocity import GroupVelocity +from phonopy.structure.cells import Primitive from phonopy.units import VaspToTHz -class QpointsPhonon(object): - """Calculate phonons at specified qpoints +class QpointsPhonon: + """Calculate phonons at specified qpoints. Attributes ---------- @@ -62,15 +69,18 @@ class QpointsPhonon(object): """ - def __init__(self, - qpoints, - dynamical_matrix, - nac_q_direction=None, - with_eigenvectors=False, - group_velocity=None, - with_dynamical_matrices=False, - factor=VaspToTHz): - primitive = dynamical_matrix.primitive + def __init__( + self, + qpoints, + dynamical_matrix: Union[DynamicalMatrix, DynamicalMatrixNAC], + nac_q_direction=None, + with_eigenvectors=False, + group_velocity=None, + with_dynamical_matrices=False, + factor=VaspToTHz, + ): + """Init method.""" + primitive: Primitive = dynamical_matrix.primitive self._natom = len(primitive) self._masses = primitive.masses self._symbols = primitive.symbols @@ -81,7 +91,7 @@ class QpointsPhonon(object): self._dynamical_matrix = dynamical_matrix self._nac_q_direction = nac_q_direction self._with_eigenvectors = with_eigenvectors - self._group_velocity = group_velocity + self._gv_obj: Optional[GroupVelocity] = group_velocity self._with_dynamical_matrices = with_dynamical_matrices self._factor = factor @@ -95,58 +105,77 @@ class QpointsPhonon(object): @property def frequencies(self): + """Return frequencies.""" return self._frequencies def get_frequencies(self): - warnings.warn("Use attribute, frequencies.", DeprecationWarning) + """Return frequencies.""" + warnings.warn( + "QpointsPhonon.get_frequencies() is deprecated. Use frequencies instead.", + DeprecationWarning, + ) return self.frequencies @property def eigenvalues(self): + """Return eigenvalues.""" return self._eigenvalues @property def eigenvectors(self): + """Return eigenvectors.""" return self._eigenvectors def get_eigenvectors(self): - warnings.warn("Use attribute, eigenvectors.", DeprecationWarning) + """Return eigenvectors.""" + warnings.warn( + "QpointsPhonon.get_eigenvectors() is deprecated. Use eigenvectors instead.", + DeprecationWarning, + ) return self.eigenvectors @property def group_velocities(self): + """Return group velocities.""" return self._group_velocities def get_group_velocities(self): - warnings.warn("Use attribute, group_velocities.", DeprecationWarning) + """Return group velocities.""" + warnings.warn( + "QpointsPhonon.get_group_velocities() is deprecated. " + "Use group_velocities instead.", + DeprecationWarning, + ) return self.group_velocities @property def dynamical_matrices(self): + """Return DynamicalMatrix class instance.""" return self._dynamical_matrices - def write_hdf5(self): + def write_hdf5(self, filename="qpoints.hdf5"): + """Write results in hdf5.""" import h5py - with h5py.File('qpoints.hdf5', 'w') as w: - w.create_dataset('qpoint', data=self._qpoints) - w.create_dataset('frequency', data=self._frequencies) - if self._with_eigenvectors: - w.create_dataset('eigenvector', data=self._eigenvectors) - if self._group_velocities is not None: - w.create_dataset('group_velocity', data=self._group_velocities) - if self._with_dynamical_matrices: - w.create_dataset('dynamical_matrix', - data=self._dynamical_matrices) - def write_yaml(self): - w = open('qpoints.yaml', 'w') + with h5py.File(filename, "w") as w: + w.create_dataset("qpoint", data=self._qpoints) + w.create_dataset("frequency", data=self._frequencies) + if self._with_eigenvectors: + w.create_dataset("eigenvector", data=self._eigenvectors) + if self._group_velocities is not None: + w.create_dataset("group_velocity", data=self._group_velocities) + if self._with_dynamical_matrices: + w.create_dataset("dynamical_matrix", data=self._dynamical_matrices) + + def write_yaml(self, filename="qpoints.yaml"): + """Write results in yaml.""" + w = open(filename, "w") w.write("nqpoint: %-7d\n" % len(self._qpoints)) w.write("natom: %-7d\n" % self._natom) rec_lattice = np.linalg.inv(self._lattice) # column vectors w.write("reciprocal_lattice:\n") - for vec, axis in zip(rec_lattice.T, ('a*', 'b*', 'c*')): - w.write("- [ %12.8f, %12.8f, %12.8f ] # %2s\n" % - (tuple(vec) + (axis,))) + for vec, axis in zip(rec_lattice.T, ("a*", "b*", "c*")): + w.write("- [ %12.8f, %12.8f, %12.8f ] # %2s\n" % (tuple(vec) + (axis,))) w.write("phonon:\n") for i, q in enumerate(self._qpoints): @@ -168,24 +197,29 @@ class QpointsPhonon(object): w.write(" frequency: %15.10f\n" % freq) if self._group_velocities is not None: - w.write(" group_velocity: [ %13.7f, %13.7f, %13.7f ]\n" - % tuple(self._group_velocities[i, j])) + w.write( + " group_velocity: [ %13.7f, %13.7f, %13.7f ]\n" + % tuple(self._group_velocities[i, j]) + ) if self._with_eigenvectors: w.write(" eigenvector:\n") for k in range(self._natom): w.write(" - # atom %d\n" % (k + 1)) - for l in (0, 1, 2): - w.write(" - [ %17.14f, %17.14f ]\n" % - (self._eigenvectors[i][k * 3 + l, j].real, - self._eigenvectors[i][k * 3 + l, j].imag)) + for ll in (0, 1, 2): + w.write( + " - [ %17.14f, %17.14f ]\n" + % ( + self._eigenvectors[i][k * 3 + ll, j].real, + self._eigenvectors[i][k * 3 + ll, j].imag, + ) + ) w.write("\n") def _run(self): - if self._group_velocity is not None: - self._group_velocity.run( - self._qpoints, perturbation=self._nac_q_direction) - self._group_velocities = self._group_velocity.group_velocities + if self._gv_obj is not None: + self._gv_obj.run(self._qpoints, perturbation=self._nac_q_direction) + self._group_velocities = self._gv_obj.group_velocities if self._with_dynamical_matrices: dynamical_matrices = [] @@ -206,25 +240,27 @@ class QpointsPhonon(object): eigvals = np.linalg.eigvalsh(dm) eigvals = eigvals.real eigenvalues.append(eigvals) - frequencies.append(np.sqrt(np.abs(eigvals)) * - np.sign(eigvals) * self._factor) + frequencies.append( + np.sqrt(np.abs(eigvals)) * np.sign(eigvals) * self._factor + ) - self._eigenvalues = np.array(eigenvalues, dtype='double', order='C') - self._frequencies = np.array(frequencies, dtype='double', order='C') - dtype = "c%d" % (np.dtype('double').itemsize * 2) + self._eigenvalues = np.array(eigenvalues, dtype="double", order="C") + self._frequencies = np.array(frequencies, dtype="double", order="C") + dtype = "c%d" % (np.dtype("double").itemsize * 2) if self._with_eigenvectors: - self._eigenvectors = np.array(eigenvectors, - dtype=dtype, order='C') + self._eigenvectors = np.array(eigenvectors, dtype=dtype, order="C") if self._with_dynamical_matrices: - self._dynamical_matrices = np.array(dynamical_matrices, - dtype=dtype, order='C') + self._dynamical_matrices = np.array( + dynamical_matrices, dtype=dtype, order="C" + ) def _get_dynamical_matrix(self, q): - if (self._dynamical_matrix.is_nac() and - self._nac_q_direction is not None and - (np.abs(q) < 1e-5).all()): - self._dynamical_matrix.run( - q, q_direction=self._nac_q_direction) + if ( + self._dynamical_matrix.is_nac() + and self._nac_q_direction is not None + and (np.abs(q) < 1e-5).all() + ): + self._dynamical_matrix.run(q, q_direction=self._nac_q_direction) else: self._dynamical_matrix.run(q) return self._dynamical_matrix.dynamical_matrix diff --git a/phonopy/phonon/random_displacements.py b/phonopy/phonon/random_displacements.py index 124128ce..a3ee6c6b 100644 --- a/phonopy/phonon/random_displacements.py +++ b/phonopy/phonon/random_displacements.py @@ -1,3 +1,4 @@ +"""Calculate random displacements from phonons at finite temperatures.""" # Copyright (C) 2018 Atsushi Togo # All rights reserved. # @@ -33,18 +34,24 @@ # POSSIBILITY OF SUCH DAMAGE. import numpy as np + from phonopy.harmonic.dynamical_matrix import get_dynamical_matrix from phonopy.harmonic.dynmat_to_fc import ( - get_commensurate_points_in_integers, DynmatToForceConstants, - categorize_commensurate_points) -from phonopy.units import VaspToTHz, THzToEv, Kb, Hbar, AMU, EV, Angstrom, THz + DynmatToForceConstants, + categorize_commensurate_points, + get_commensurate_points_in_integers, +) +from phonopy.structure.atoms import PhonopyAtoms +from phonopy.structure.cells import Primitive +from phonopy.units import AMU, EV, Angstrom, Hbar, Kb, THz, THzToEv, VaspToTHz def bose_einstein_dist(x, t): + """Return Bose-Einsetein distribution.""" return 1.0 / (np.exp(THzToEv * x / (Kb * t)) - 1) -class RandomDisplacements(object): +class RandomDisplacements: """Generate random displacements by Canonical ensenmble. Note @@ -95,18 +102,20 @@ class RandomDisplacements(object): """ - def __init__(self, - supercell, - primitive, - force_constants, - dist_func=None, - cutoff_frequency=None, - factor=VaspToTHz): - """ + def __init__( + self, + supercell: PhonopyAtoms, + primitive: Primitive, + force_constants, + dist_func=None, + cutoff_frequency=None, + factor=VaspToTHz, + ): + """Init method. Parameters ---------- - supercell : Supercell + supercell : PhonopyAtoms Supercell. primitive : Primitive Primitive cell @@ -126,7 +135,6 @@ class RandomDisplacements(object): Phonon frequency unit conversion factor to THz """ - if cutoff_frequency is None or cutoff_frequency < 0: self._cutoff_frequency = 0.01 else: @@ -135,22 +143,20 @@ class RandomDisplacements(object): self._T = None self._u = None - if dist_func is None or dist_func == 'quantum': - self._dist_func = 'quantum' - elif dist_func == 'classical': - self._dist_func = 'classical' + if dist_func is None or dist_func == "quantum": + self._dist_func = "quantum" + elif dist_func == "classical": + self._dist_func = "classical" else: - raise RuntimeError( - "Either 'quantum' or 'classical' is required.") + raise RuntimeError("Either 'quantum' or 'classical' is required.") - self._unit_conversion = (Hbar * EV / AMU / THz - / (2 * np.pi) / Angstrom ** 2) + self._unit_conversion = Hbar * EV / AMU / THz / (2 * np.pi) / Angstrom ** 2 self._unit_conversion_classical = ( - Kb * EV / AMU / (THz * (2 * np.pi)) ** 2 / Angstrom ** 2) + Kb * EV / AMU / (THz * (2 * np.pi)) ** 2 / Angstrom ** 2 + ) # Dynamical matrix without NAC because of commensurate points only - self._dynmat = get_dynamical_matrix( - force_constants, supercell, primitive) + self._dynmat = get_dynamical_matrix(force_constants, supercell, primitive) self._setup_sampling_qpoints(supercell.cell, primitive.cell) @@ -180,7 +186,7 @@ class RandomDisplacements(object): self._uu_inv = None def run(self, T, number_of_snapshots=1, random_seed=None, randn=None): - """ + """Calculate random displacements. Parameters ---------- @@ -197,7 +203,6 @@ class RandomDisplacements(object): np.random.normal that can depends on system. """ - np.random.seed(seed=random_seed) N = len(self._comm_points) @@ -217,30 +222,33 @@ class RandomDisplacements(object): u_ij = 0 mass = self._dynmat.supercell.masses.reshape(-1, 1) - u = np.array((u_ii + u_ij) / np.sqrt(mass * N), - dtype='double', order='C') + u = np.array((u_ii + u_ij) / np.sqrt(mass * N), dtype="double", order="C") self._u = u @property def u(self): + """Return random displacements.""" return self._u @property def uu(self): + """Return displacement-displacement correlation matrix.""" return self._uu @property def uu_inv(self): + """Return inversion of displacement-displacement correlation matrix.""" return self._uu_inv @property def frequencies(self): + """Setter and getter of phonon frequencies.""" if self._ij: eigvals = np.vstack((self._eigvals_ii, self._eigvals_ij)) else: eigvals = self._eigvals_ii freqs = np.sqrt(np.abs(eigvals)) * np.sign(eigvals) * self._factor - return np.array(freqs, dtype='double', order='C') + return np.array(freqs, dtype="double", order="C") @frequencies.setter def frequencies(self, freqs): @@ -248,31 +256,33 @@ class RandomDisplacements(object): if len(eigvals) != len(self._eigvals_ii) + len(self._eigvals_ij): raise RuntimeError("Dimension of frequencies is wrong.") - self._eigvals_ii = eigvals[:len(self._eigvals_ii)] - self._eigvals_ij = eigvals[len(self._eigvals_ii):] + self._eigvals_ii = eigvals[: len(self._eigvals_ii)] + self._eigvals_ij = eigvals[len(self._eigvals_ii) :] @property def qpoints(self): + """Return commensurate q-points where phonons are computed..""" N = len(self._comm_points) return self._comm_points[self._ii + self._ij] / float(N) @property def force_constants(self): + """Return force constants.""" return self._force_constants def run_d2f(self): + """Calculate force constants from phonon eigen-solutions.""" qpoints, eigvals, eigvecs = self._collect_eigensolutions() - d2f = DynmatToForceConstants(self._dynmat.primitive, - self._dynmat.supercell) + d2f = DynmatToForceConstants(self._dynmat.primitive, self._dynmat.supercell) d2f.commensurate_points = qpoints d2f.create_dynamical_matrices(eigvals, eigvecs) d2f.run() self._force_constants = d2f.force_constants def run_correlation_matrix(self, T): + """Calculate displacement-displacement correlation matrix.""" qpoints, eigvals, eigvecs = self._collect_eigensolutions() - d2f = DynmatToForceConstants(self._dynmat.primitive, - self._dynmat.supercell) + d2f = DynmatToForceConstants(self._dynmat.primitive, self._dynmat.supercell) masses = self._dynmat.supercell.masses d2f.commensurate_points = qpoints freqs = np.sqrt(np.abs(eigvals)) * self._factor @@ -284,7 +294,7 @@ class RandomDisplacements(object): d2f.create_dynamical_matrices(a2_inv, eigvecs) d2f.run() - self._uu_inv = np.array(d2f.force_constants, dtype='double', order='C') + self._uu_inv = np.array(d2f.force_constants, dtype="double", order="C") d2f.create_dynamical_matrices(a2, eigvecs) d2f.run() @@ -292,7 +302,7 @@ class RandomDisplacements(object): for i, m_i in enumerate(masses): for j, m_j in enumerate(masses): matrix[i, j] /= m_i * m_j - self._uu = np.array(matrix, dtype='double', order='C') + self._uu = np.array(matrix, dtype="double", order="C") def _collect_eigensolutions(self): N = len(self._comm_points) @@ -306,13 +316,11 @@ class RandomDisplacements(object): eigvecs.append((Vd * eigvec.T).T) if self._ij: - eigvals = np.vstack( - (eigvals, self._eigvals_ij, self._eigvals_ij)) - eigvecs = np.vstack( - (eigvecs, self._eigvecs_ij, self._eigvecs_ij)) - eigvecs[-len(self._ij):] = eigvecs[-len(self._ij):].conj() + eigvals = np.vstack((eigvals, self._eigvals_ij, self._eigvals_ij)) + eigvecs = np.vstack((eigvecs, self._eigvecs_ij, self._eigvecs_ij)) + eigvecs[-len(self._ij) :] = eigvecs[-len(self._ij) :].conj() qpoints = self._comm_points[self._ii + self._ij * 2] / float(N) - qpoints[-len(self._ij):] = -qpoints[-len(self._ij):] + qpoints[-len(self._ij) :] = -qpoints[-len(self._ij) :] return qpoints, eigvals, eigvecs @@ -322,7 +330,8 @@ class RandomDisplacements(object): self._dynmat.run(q) dm = self._C_to_D(self._dynmat.dynamical_matrix, q) self._phase_ii.append( - np.cos(2 * np.pi * np.dot(self._lpos, q)).reshape(-1, 1)) + np.cos(2 * np.pi * np.dot(self._lpos, q)).reshape(-1, 1) + ) eigvals, eigvecs = np.linalg.eigh(dm) self._eigvals_ii.append(eigvals) self._eigvecs_ii.append(eigvecs) @@ -335,10 +344,11 @@ class RandomDisplacements(object): self._eigvals_ij.append(eigvals.real) self._eigvecs_ij.append(eigvecs) self._phase_ij.append( - np.exp(2j * np.pi * np.dot(self._spos, q)).reshape(-1, 1)) + np.exp(2j * np.pi * np.dot(self._spos, q)).reshape(-1, 1) + ) def _C_to_D(self, dm, q): - """Transform C-type dynamical matrix to D-type + """Transform C-type dynamical matrix to D-type. Taking real part is valid only when q is at Gamma or on BZ boundary, i.e., q=G-q and q in BZ are assumed. @@ -346,7 +356,6 @@ class RandomDisplacements(object): D(q) = (D(q) + D(G-q)) / 2 -> real matrix. """ - V = np.repeat(np.exp(2j * np.pi * np.dot(self._ppos, q)), 3) dm = ((V * (V.conj() * dm).T).T).real # C-type to D-type return dm @@ -357,25 +366,26 @@ class RandomDisplacements(object): self._ii, self._ij = categorize_commensurate_points(self._comm_points) def _solve_ii(self, T, number_of_snapshots, randn=None): - """ + """Solve ii terms. randn parameter is used for the test. """ natom = len(self._dynmat.supercell) - u = np.zeros((number_of_snapshots, natom, 3), dtype='double') + u = np.zeros((number_of_snapshots, natom, 3), dtype="double") - shape = (len(self._eigvals_ii), number_of_snapshots, - len(self._eigvals_ii[0])) + shape = (len(self._eigvals_ii), number_of_snapshots, len(self._eigvals_ii[0])) if randn is None: _randn = np.random.normal(size=shape) else: _randn = randn sigmas = self._get_sigma(self._eigvals_ii, T) for norm_dist, sigma, eigvecs, phase in zip( - _randn, sigmas, self._eigvecs_ii, self._phase_ii): + _randn, sigmas, self._eigvecs_ii, self._phase_ii + ): u_red = np.dot(norm_dist * sigma, eigvecs.T).reshape( - number_of_snapshots, -1, 3)[:, self._s2pp, :] + number_of_snapshots, -1, 3 + )[:, self._s2pp, :] # u_red.shape = (snapshots, satoms, 3) # phase.shape = (satoms,) u += u_red * phase @@ -383,24 +393,30 @@ class RandomDisplacements(object): return u def _solve_ij(self, T, number_of_snapshots, randn=None): - """ + """Solve ij terms. randn parameter is used for the test. """ natom = len(self._dynmat.supercell) - u = np.zeros((number_of_snapshots, natom, 3), dtype='double') - shape = (len(self._eigvals_ij), 2, number_of_snapshots, - len(self._eigvals_ij[0])) + u = np.zeros((number_of_snapshots, natom, 3), dtype="double") + shape = ( + len(self._eigvals_ij), + 2, + number_of_snapshots, + len(self._eigvals_ij[0]), + ) if randn is None: _randn = np.random.normal(size=shape) else: _randn = randn sigmas = self._get_sigma(self._eigvals_ij, T) for norm_dist, sigma, eigvecs, phase in zip( - _randn, sigmas, self._eigvecs_ij, self._phase_ij): + _randn, sigmas, self._eigvecs_ij, self._phase_ij + ): u_red = np.dot(norm_dist * sigma, eigvecs.T).reshape( - 2, number_of_snapshots, -1, 3)[:, :, self._s2pp, :] + 2, number_of_snapshots, -1, 3 + )[:, :, self._s2pp, :] # u_red.shape = (2, snapshots, satoms, 3) # phase.shape = (satoms,) u += (u_red[0] * phase).real @@ -409,11 +425,11 @@ class RandomDisplacements(object): return u * np.sqrt(2) def _get_sigma(self, eigvals, T): - """Returns sigma in sqrt(AMU).Angstrom unit""" + """Return sigma in sqrt(AMU).Angstrom unit.""" freqs = np.sqrt(np.abs(eigvals)) * self._factor conditions = freqs > self._cutoff_frequency freqs = np.where(conditions, freqs, 1) - if self._dist_func == 'classical': + if self._dist_func == "classical": sigma = np.sqrt(T * self._unit_conversion_classical) / freqs else: n = bose_einstein_dist(freqs, T) diff --git a/phonopy/phonon/tetrahedron_mesh.py b/phonopy/phonon/tetrahedron_mesh.py index 1bf12919..f07e34d2 100644 --- a/phonopy/phonon/tetrahedron_mesh.py +++ b/phonopy/phonon/tetrahedron_mesh.py @@ -1,3 +1,4 @@ +"""Linear tetrahedron method on regular grid.""" # copyright (C) 2013 Atsushi Togo # All rights reserved. # @@ -33,127 +34,26 @@ # POSSIBILITY OF SUCH DAMAGE. import numpy as np + +from phonopy.structure.atoms import PhonopyAtoms from phonopy.structure.tetrahedron_method import TetrahedronMethod -def get_tetrahedra_frequencies(gp, - mesh, - grid_address, - relative_grid_address, - gp_ir_index, - frequencies, - grid_order=None, - lang='C'): - """Returns frequencies on the relative_grid_addresses +class TetrahedronMesh: + """Class to perform linear tetrahedron method on regular grid.""" - Parameters - ---------- - gp : float - Grid index - mesh : ndarray - Mesh numbers. - shape=(3, ), dtype='int_' - grid_address : ndarray - Grid address in integers. - shape=(prod(mesh), 3), dtype='int_', order='C' - relative_grid_addresses : ndarray - Relative grid addresses from the centre (i.e., gp) - shape=(24, 4, 3), dtype='int_', order='C' - gp_ir_index : ndarray - Grid index to ir-grid index. The ir-grid index is - range(len(ir-grid-points)). - shape=(prod(mesh), ), dtype='int_' - frequencies : ndarray - Phonon frequences on ir-grid points. - shape=(ir-grid-points, num_band) - dtype='double' - grid_order : list of int, optional - This controls how grid addresses are stored either C style or - Fortran style. This is only valid when lang != 'C'. - lang : str, 'C' or else, optional - With 'C', C implementation is used. Otherwise Python implementation - runs. - - Returns - ------- - ndarray - Frequencies at tetheredra tertices. - shape=(num_bands, 24, 4), dtype='double', order='C' - - """ - if lang == 'C': - try: - import phonopy._phonopy as phonoc - return _get_tetrahedra_frequencies_C(gp, - mesh, - grid_address, - relative_grid_address, - gp_ir_index, - frequencies) - except ImportError: - return _get_tetrahedra_frequencies_Py(gp, - mesh, - grid_address, - relative_grid_address, - gp_ir_index, - frequencies, - grid_order) - else: - return _get_tetrahedra_frequencies_Py(gp, - mesh, - grid_address, - relative_grid_address, - gp_ir_index, - frequencies, - grid_order) - - -def _get_tetrahedra_frequencies_C(gp, - mesh, - grid_address, - relative_grid_address, - gp_ir_index, - frequencies): - import phonopy._phonopy as phonoc - - t_frequencies = np.zeros((1, frequencies.shape[1], 24, 4), - dtype='double') - phonoc.tetrahedra_frequencies(t_frequencies, - np.array([gp], dtype='int_'), - mesh, - grid_address, - gp_ir_index, - relative_grid_address, - frequencies) - return np.array(t_frequencies[0], dtype='double', order='C') - - -def _get_tetrahedra_frequencies_Py(gp, - mesh, - grid_address, - relative_grid_address, - gp_ir_index, - frequencies, - grid_order): - t_frequencies = np.zeros((frequencies.shape[1], 24, 4), dtype='double') - for i, t in enumerate(relative_grid_address): - address = t + grid_address[gp] - neighbors = np.dot(address % mesh, grid_order) - t_frequencies[:, i, :] = frequencies[gp_ir_index[neighbors]].T - return t_frequencies - - -class TetrahedronMesh(object): - def __init__(self, - cell, - frequencies, # only at ir-grid-points - mesh, - grid_address, - grid_mapping_table, - ir_grid_points, - grid_order=None, - lang='C'): - """Linear tetrahedron method on uniform mesh for phonons + def __init__( + self, + cell: PhonopyAtoms, + frequencies, # only at ir-grid-points + mesh, + grid_address, + grid_mapping_table, + ir_grid_points, + grid_order=None, + lang="C", + ): + """Linear tetrahedron method on uniform mesh for phonons. Parameters ---------- @@ -190,11 +90,11 @@ class TetrahedronMesh(object): """ self._cell = cell self._frequencies = frequencies - self._mesh = np.array(mesh, dtype='int_') + self._mesh = np.array(mesh, dtype="int_") self._grid_address = grid_address self._grid_mapping_table = grid_mapping_table self._lang = lang - if lang == 'C': + if lang == "C": self._grid_order = None else: if grid_order is None: @@ -218,9 +118,11 @@ class TetrahedronMesh(object): self._prepare() def __iter__(self): + """Define iterator over grid points.""" return self def __next__(self): + """Peform linear tetrahedron method at a grid point.""" if self._grid_point_count == len(self._ir_grid_points): raise StopIteration else: @@ -235,36 +137,31 @@ class TetrahedronMesh(object): self._grid_point_count += 1 return self._integration_weights - def next(self): - return self.__next__() - def get_integration_weights(self): + """Return integration weights.""" return self._integration_weights def get_frequency_points(self): + """Return frequency points.""" return self._frequency_points - def set(self, - value='I', - division_number=201, - frequency_points=None): + def set(self, value="I", division_number=201, frequency_points=None): + """Prepare environment to peform linear tetrahedron method.""" self._grid_point_count = 0 self._value = value if frequency_points is None: max_frequency = np.amax(self._frequencies) min_frequency = np.amin(self._frequencies) - self._frequency_points = np.linspace(min_frequency, - max_frequency, - division_number, - dtype='double') + self._frequency_points = np.linspace( + min_frequency, max_frequency, division_number, dtype="double" + ) else: - self._frequency_points = np.array(frequency_points, dtype='double') + self._frequency_points = np.array(frequency_points, dtype="double") num_band = self._frequencies.shape[1] num_freqs = len(self._frequency_points) - self._integration_weights = np.zeros((num_freqs, num_band), - dtype='double') - reciprocal_lattice = np.linalg.inv(self._cell.get_cell()) + self._integration_weights = np.zeros((num_freqs, num_band), dtype="double") + reciprocal_lattice = np.linalg.inv(self._cell.cell) self._tm = TetrahedronMethod(reciprocal_lattice, mesh=self._mesh) self._relative_grid_address = self._tm.get_tetrahedra() @@ -286,4 +183,110 @@ class TetrahedronMesh(object): self._gp_ir_index, self._frequencies, grid_order=self._grid_order, - lang=self._lang) + lang=self._lang, + ) + + +def get_tetrahedra_frequencies( + gp, + mesh, + grid_address, + relative_grid_address, + gp_ir_index, + frequencies, + grid_order=None, + lang="C", +): + """Return frequencies on the relative_grid_addresses. + + Parameters + ---------- + gp : float + Grid index + mesh : ndarray + Mesh numbers. + shape=(3, ), dtype='int_' + grid_address : ndarray + Grid address in integers. + shape=(prod(mesh), 3), dtype='int_', order='C' + relative_grid_addresses : ndarray + Relative grid addresses from the centre (i.e., gp) + shape=(24, 4, 3), dtype='int_', order='C' + gp_ir_index : ndarray + Grid index to ir-grid index. The ir-grid index is + range(len(ir-grid-points)). + shape=(prod(mesh), ), dtype='int_' + frequencies : ndarray + Phonon frequences on ir-grid points. + shape=(ir-grid-points, num_band) + dtype='double' + grid_order : list of int, optional + This controls how grid addresses are stored either C style or + Fortran style. This is only valid when lang != 'C'. + lang : str, 'C' or else, optional + With 'C', C implementation is used. Otherwise Python implementation + runs. + + Returns + ------- + ndarray + Frequencies at tetheredra tertices. + shape=(num_bands, 24, 4), dtype='double', order='C' + + """ + if lang == "C": + try: + import phonopy._phonopy as phonoc # noqa F401 + + return _get_tetrahedra_frequencies_C( + gp, mesh, grid_address, relative_grid_address, gp_ir_index, frequencies + ) + except ImportError: + return _get_tetrahedra_frequencies_Py( + gp, + mesh, + grid_address, + relative_grid_address, + gp_ir_index, + frequencies, + grid_order, + ) + else: + return _get_tetrahedra_frequencies_Py( + gp, + mesh, + grid_address, + relative_grid_address, + gp_ir_index, + frequencies, + grid_order, + ) + + +def _get_tetrahedra_frequencies_C( + gp, mesh, grid_address, relative_grid_address, gp_ir_index, frequencies +): + import phonopy._phonopy as phonoc + + t_frequencies = np.zeros((1, frequencies.shape[1], 24, 4), dtype="double") + phonoc.tetrahedra_frequencies( + t_frequencies, + np.array([gp], dtype="int_"), + mesh, + grid_address, + gp_ir_index, + relative_grid_address, + frequencies, + ) + return np.array(t_frequencies[0], dtype="double", order="C") + + +def _get_tetrahedra_frequencies_Py( + gp, mesh, grid_address, relative_grid_address, gp_ir_index, frequencies, grid_order +): + t_frequencies = np.zeros((frequencies.shape[1], 24, 4), dtype="double") + for i, t in enumerate(relative_grid_address): + address = t + grid_address[gp] + neighbors = np.dot(address % mesh, grid_order) + t_frequencies[:, i, :] = frequencies[gp_ir_index[neighbors]].T + return t_frequencies diff --git a/phonopy/phonon/thermal_displacement.py b/phonopy/phonon/thermal_displacement.py index f6d22aea..61501348 100644 --- a/phonopy/phonon/thermal_displacement.py +++ b/phonopy/phonon/thermal_displacement.py @@ -1,3 +1,4 @@ +"""Calculations of thermal displacements.""" # Copyright (C) 2011 Atsushi Togo # All rights reserved. # @@ -32,16 +33,21 @@ # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. +import warnings +from typing import Union + import numpy as np -from phonopy.units import AMU, THzToEv, Kb, EV, Hbar, Angstrom + from phonopy.interface.cif import write_cif_P1 +from phonopy.phonon.mesh import IterMesh, Mesh +from phonopy.units import AMU, EV, Angstrom, Hbar, Kb, THzToEv -class ThermalMotion(object): - def __init__(self, - iter_mesh, - freq_min=None, - freq_max=None): +class ThermalMotion: + """Base class of thermal displacement calculation classes.""" + + def __init__(self, iter_mesh: Union[IterMesh, Mesh], freq_min=None, freq_max=None): + """Init method.""" self._iter_mesh = iter_mesh if freq_min is None: self._fmin = 0 @@ -52,23 +58,50 @@ class ThermalMotion(object): else: self._fmax = freq_max - masses = iter_mesh.dynamical_matrix.primitive.get_masses() + masses = iter_mesh.dynamical_matrix.primitive.masses self._masses = masses * AMU self._masses3 = np.array([[m] * 3 for m in masses]).ravel() * AMU self._temperatures = None def _get_Q2(self, freq, t): # freq in THz - return Hbar * EV / Angstrom ** 2 * ( - (self._get_population(freq, t) + 0.5) / (freq * 1e12 * 2 * np.pi)) + return ( + Hbar + * EV + / Angstrom ** 2 + * ((self._get_population(freq, t) + 0.5) / (freq * 1e12 * 2 * np.pi)) + ) @property def temperatures(self): + """Setter and getter of temperatures.""" return self._temperatures + @temperatures.setter + def temperatures(self, temperatures): + t_array = np.array(temperatures) + condition = np.logical_not(t_array < 0) + self._temperatures = np.extract(condition, t_array) + def get_temperatures(self): + """Return temperatures.""" + warnings.warn( + "ThermalMotion.get_temperatures() is deprecated. " + "Use temperatures attribute instead.", + DeprecationWarning, + ) return self.temperatures + def set_temperatures(self, temperatures): + """Set temperatures.""" + warnings.warn( + "ThermalMotion.set_temperatures() is deprecated. " + "Use temperatures attribute instead.", + DeprecationWarning, + ) + self.temperatures = temperatures + def set_temperature_range(self, t_min=None, t_max=None, t_step=None): + """Set temperatures by range.""" if t_min is None: _t_min = 10 elif t_min < 0: @@ -90,16 +123,12 @@ class ThermalMotion(object): else: _t_step = 10 - self._temperatures = np.arange(_t_min, _t_max + _t_step / 2.0, _t_step, - dtype='double') - - def set_temperatures(self, temperatures): - t_array = np.array(temperatures) - condition = np.logical_not(t_array < 0) - self._temperatures = np.extract(condition, t_array) + self._temperatures = np.arange( + _t_min, _t_max + _t_step / 2.0, _t_step, dtype="double" + ) def _get_population(self, freq, t): # freq in THz - """Return phonon population number + """Return phonon population number. Three types of combinations of array inputs are possible. - single freq and single t @@ -114,19 +143,22 @@ class ThermalMotion(object): else: return 0.0 else: - vals = np.zeros(len(t), dtype='double') - vals[condition] = 1.0 / ( - np.exp(freq * THzToEv / (Kb * t[condition])) - 1) + vals = np.zeros(len(t), dtype="double") + vals[condition] = 1.0 / (np.exp(freq * THzToEv / (Kb * t[condition])) - 1) return vals class ThermalDisplacements(ThermalMotion): - def __init__(self, - iter_mesh, - projection_direction=None, - freq_min=None, - freq_max=None): - """Calculate mean square displacements + """Class to calculate thermal displacements (mean square displacements).""" + + def __init__( + self, + iter_mesh: Union[IterMesh, Mesh], + projection_direction=None, + freq_min=None, + freq_max=None, + ): + """Init method. Parameters ---------- @@ -143,26 +175,31 @@ class ThermalDisplacements(ThermalMotion): Maximum phonon frequency to determine wheather include or not. """ - - ThermalMotion.__init__(self, - iter_mesh, - freq_min=freq_min, - freq_max=freq_max) + super().__init__(iter_mesh, freq_min=freq_min, freq_max=freq_max) if projection_direction is None: self._projection_direction = None else: - self._projection_direction = (projection_direction / - np.linalg.norm(projection_direction)) + self._projection_direction = projection_direction / np.linalg.norm( + projection_direction + ) self._displacements = None @property def thermal_displacements(self): + """Return thermal displacements.""" return self._displacements def get_thermal_displacements(self): + """Return thermal displacements and temperatures.""" + warnings.warn( + "ThermalDisplacements.get_thermal_displacements() is deprecated. " + "Use thermal_displacements and temperatures attributes instead.", + DeprecationWarning, + ) return (self._temperatures, self._displacements) def run(self): + """Calculate thermal displacements.""" if self._projection_direction is not None: masses = self._masses else: @@ -173,8 +210,8 @@ class ThermalDisplacements(ThermalMotion): for count, (fs, vecs) in enumerate(self._iter_mesh): if self._projection_direction is not None: p_vecs = np.dot( - vecs.T.reshape(-1, 3), - self._projection_direction).reshape(-1, len(masses)) + vecs.T.reshape(-1, 3), self._projection_direction + ).reshape(-1, len(masses)) vecs2 = np.abs(p_vecs) ** 2 / masses else: vecs2 = (abs(vecs) ** 2).T / masses @@ -193,7 +230,8 @@ class ThermalDisplacements(ThermalMotion): assert np.prod(self._iter_mesh.mesh_numbers) == count + 1 self._displacements = disps / (count + 1) - def write_yaml(self): + def write_yaml(self, filename="thermal_displacements.yaml"): + """Write results to file in yaml.""" natom = len(self._masses) lines = [] lines.append("# Thermal displacements") @@ -211,38 +249,46 @@ class ThermalDisplacements(ThermalMotion): text += " ] # atom %d" % (i + 1) lines.append(text) - with open('thermal_displacements.yaml', 'w') as w: + with open(filename, "w") as w: w.write("\n".join(lines)) def plot(self, pyplot, is_legend=False): - xyz = ['x', 'y', 'z'] + """Return pyplot of thermal displacements calculation result.""" + xyz = ["x", "y", "z"] for i, u in enumerate(self._displacements.transpose()): - pyplot.plot(self._temperatures, u, - label=("%d-%s" % (i//3 + 1, xyz[i % 3]))) + pyplot.plot( + self._temperatures, u, label=("%d-%s" % (i // 3 + 1, xyz[i % 3])) + ) if is_legend: - pyplot.legend(loc='upper left') + pyplot.legend(loc="upper left") def _project_eigenvectors(self): - """Eigenvectors are projected along Cartesian direction""" + """Project eigenvectors to specific direction. + Eigenvectors are projected along Cartesian direction. + + """ self._p_eigenvectors = [] for vecs_q in self._eigenvectors: p_vecs_q = [] for vecs in vecs_q.T: - p_vecs_q.append(np.dot(vecs.reshape(-1, 3), - self._projection_direction)) + p_vecs_q.append(np.dot(vecs.reshape(-1, 3), self._projection_direction)) self._p_eigenvectors.append(np.transpose(p_vecs_q)) self._p_eigenvectors = np.array(self._p_eigenvectors) class ThermalDisplacementMatrices(ThermalMotion): - def __init__(self, - iter_mesh, - freq_min=None, - freq_max=None, - lattice=None): - """Calculate mean square displacement matrices + """Class to calculate thermal displacement (mean square displacement) matrices.""" + + def __init__( + self, + iter_mesh: Union[IterMesh, Mesh], + freq_min=None, + freq_max=None, + lattice=None, + ): + """Init method. Parameters ---------- @@ -259,11 +305,7 @@ class ThermalDisplacementMatrices(ThermalMotion): dtype='double', shape=(3, 3) """ - - ThermalMotion.__init__(self, - iter_mesh, - freq_min=freq_min, - freq_max=freq_max) + super().__init__(iter_mesh, freq_min=freq_min, freq_max=freq_max) self._disp_matrices = None self._disp_matrices_cif = None @@ -276,55 +318,62 @@ class ThermalDisplacementMatrices(ThermalMotion): @property def thermal_displacement_matrices(self): + """Return thermal displacement matrices.""" return self._disp_matrices @property def thermal_displacement_matrices_cif(self): + """Return thermal displacement matrices in cif definition.""" return self._disp_matrices_cif def get_thermal_displacement_matrices(self): + """Return thermal displacement matrices.""" + warnings.warn( + "ThermalDisplacementMatrices.get_thermal_displacement_matrices() is " + "deprecated. Use thermal_displacement_matrices and temperatures " + "attributes instead.", + DeprecationWarning, + ) return (self._temperatures, self._disp_matrices) def run(self, np_overflow=None): - """ + """Calculate thermal displacement matrices. Parameters ---------- np_overflow: str or None - Switch of error handling of numpy. 'raise' to see which phonon it - is. + Switch of error handling of numpy. 'raise' to see which phonon it is. """ - np.seterr(over=np_overflow) self._get_disp_matrices() np.seterr(over=None) if self._ANinv is not None: - self._disp_matrices_cif = np.zeros(self._disp_matrices.shape, - dtype='double') + self._disp_matrices_cif = np.zeros( + self._disp_matrices.shape, dtype="double" + ) for i, matrices in enumerate(self._disp_matrices): for j, mat in enumerate(matrices): - mat_cif = np.dot(np.dot(self._ANinv, mat), - self._ANinv.T) + mat_cif = np.dot(np.dot(self._ANinv, mat), self._ANinv.T) self._disp_matrices_cif[i, j] = mat_cif self._get_disp_matrices() def _get_disp_matrices(self): - dtype_complex = "c%d" % (np.dtype('double').itemsize * 2) - disps = np.zeros((len(self._temperatures), len(self._masses), - 3, 3), dtype=dtype_complex) + dtype_complex = "c%d" % (np.dtype("double").itemsize * 2) + disps = np.zeros( + (len(self._temperatures), len(self._masses), 3, 3), dtype=dtype_complex + ) for count, (freqs, eigvecs) in enumerate(self._iter_mesh): valid_indices = freqs > self._fmin if self._fmax is not None: valid_indices *= freqs < self._fmax for i_band, (f, vec) in enumerate( - zip(freqs[valid_indices], (eigvecs.T)[valid_indices])): - c = np.zeros((len(self._masses), 3, 3), - dtype=dtype_complex, order='C') - for i, (v, m) in enumerate( - zip(vec.reshape(-1, 3), self._masses)): + zip(freqs[valid_indices], (eigvecs.T)[valid_indices]) + ): + c = np.zeros((len(self._masses), 3, 3), dtype=dtype_complex, order="C") + for i, (v, m) in enumerate(zip(vec.reshape(-1, 3), self._masses)): c[i] = np.outer(v, v.conj()) / m # for i, t in enumerate(self._temperatures): @@ -345,12 +394,16 @@ class ThermalDisplacementMatrices(ThermalMotion): assert (abs(disps.imag) < 1e-10).all() self._disp_matrices = disps.real / (count + 1) - def write_cif(self, cell, temperature_index): - write_cif_P1(cell, - U_cif=self._disp_matrices_cif[temperature_index], - filename="tdispmat.cif") + def write_cif(self, cell, temperature_index, filename="tdispmat.cif"): + """Write results to file in P1 symmetry CIF format.""" + write_cif_P1( + cell, + U_cif=self._disp_matrices_cif[temperature_index], + filename=filename, + ) - def write_yaml(self): + def write_yaml(self, filename="thermal_displacement_matrices.yaml"): + """Write results to file in yaml.""" natom = len(self._masses) lines = [] @@ -371,18 +424,18 @@ class ThermalDisplacementMatrices(ThermalMotion): # % (tuple(v.real) + tuple(v.imag))) m = mat lines.append( - (" - [ " + "%8.5f, " * 5 + "%8.5f ] # atom %d") % - (m[0, 0], m[1, 1], m[2, 2], - m[1, 2], m[0, 2], m[0, 1], j + 1)) + (" - [ " + "%8.5f, " * 5 + "%8.5f ] # atom %d") + % (m[0, 0], m[1, 1], m[2, 2], m[1, 2], m[0, 2], m[0, 1], j + 1) + ) if self._ANinv is not None: matrices_cif = self._disp_matrices_cif[i] lines.append(" displacement_matrices_cif:") for j, mat_cif in enumerate(matrices_cif): m = mat_cif lines.append( - (" - [ " + "%8.5f, " * 5 + "%8.5f ] # atom %d") % - (m[0, 0], m[1, 1], m[2, 2], - m[1, 2], m[0, 2], m[0, 1], j + 1)) + (" - [ " + "%8.5f, " * 5 + "%8.5f ] # atom %d") + % (m[0, 0], m[1, 1], m[2, 2], m[1, 2], m[0, 2], m[0, 1], j + 1) + ) - with open('thermal_displacement_matrices.yaml', 'w') as w: + with open(filename, "w") as w: w.write("\n".join(lines)) diff --git a/phonopy/phonon/thermal_properties.py b/phonopy/phonon/thermal_properties.py index 79e820f0..da26c1f5 100644 --- a/phonopy/phonon/thermal_properties.py +++ b/phonopy/phonon/thermal_properties.py @@ -34,8 +34,10 @@ # POSSIBILITY OF SUCH DAMAGE. import warnings + import numpy as np -from phonopy.units import Kb, THz, THzToEv, EvTokJmol + +from phonopy.units import EvTokJmol, Kb, THzToEv def mode_cv(temp, freqs): # freqs (eV) @@ -75,8 +77,7 @@ def mode_F(temp, freqs): Mode Helmholtz free energy in eV. """ - return (Kb * temp * np.log(1.0 - np.exp((- freqs) / (Kb * temp))) - + freqs / 2) + return Kb * temp * np.log(1.0 - np.exp((-freqs) / (Kb * temp))) + freqs / 2 def mode_S(temp, freqs): @@ -96,8 +97,9 @@ def mode_S(temp, freqs): """ val = freqs / (2 * Kb * temp) - return (1 / (2 * temp) * freqs * np.cosh(val) / np.sinh(val) - - Kb * np.log(2 * np.sinh(val))) + return 1 / (2 * temp) * freqs * np.cosh(val) / np.sinh(val) - Kb * np.log( + 2 * np.sinh(val) + ) def mode_ZPE(temp, freqs): @@ -138,15 +140,17 @@ def mode_zero(temp, freqs): return np.zeros_like(freqs) -class ThermalPropertiesBase(object): +class ThermalPropertiesBase: """Base class of thermal property calculation.""" - def __init__(self, - mesh, - cutoff_frequency=None, - pretend_real=False, - band_indices=None, - is_projection=False): + def __init__( + self, + mesh, + cutoff_frequency=None, + pretend_real=False, + band_indices=None, + is_projection=False, + ): """Init method. Note @@ -169,26 +173,29 @@ class ThermalPropertiesBase(object): self._cutoff_frequency = cutoff_frequency * THzToEv if band_indices is not None: - bi = np.hstack(band_indices).astype('intc') + bi = np.hstack(band_indices).astype("intc") self._band_indices = bi - self._frequencies = np.array(mesh.frequencies[:, bi], - dtype='double', order='C') + self._frequencies = np.array( + mesh.frequencies[:, bi], dtype="double", order="C" + ) if mesh.eigenvectors is not None: - self._eigenvectors = np.array(mesh.eigenvectors[:, :, bi], - dtype='double', order='C') + self._eigenvectors = np.array( + mesh.eigenvectors[:, :, bi], dtype="double", order="C" + ) else: self._frequencies = mesh.frequencies self._eigenvectors = mesh.eigenvectors if pretend_real: self._frequencies = abs(self._frequencies) - self._frequencies = np.array(self._frequencies, - dtype='double', order='C') * THzToEv + self._frequencies = ( + np.array(self._frequencies, dtype="double", order="C") * THzToEv + ) self._weights = mesh.weights self._num_modes = self._frequencies.shape[1] * self._weights.sum() self._num_integrated_modes = np.sum( - self._weights * (self._frequencies > - self._cutoff_frequency).sum(axis=1)) + self._weights * (self._frequencies > self._cutoff_frequency).sum(axis=1) + ) # When self._weights.dtype is 'uint', the number is casted to float. # In future version, self._weights.dtype will be 'int_', so this @@ -235,25 +242,26 @@ class ThermalPropertiesBase(object): t_property += np.sum(func(t, freqs[cond])) * w return t_property else: - t_property = np.zeros(len(self._frequencies[0]), dtype='double') - for freqs, eigvecs2, w in zip(self._frequencies, - np.abs(self._eigenvectors) ** 2, - self._weights): + t_property = np.zeros(len(self._frequencies[0]), dtype="double") + for freqs, eigvecs2, w in zip( + self._frequencies, np.abs(self._eigenvectors) ** 2, self._weights + ): cond = freqs > self._cutoff_frequency - t_property += np.dot(eigvecs2[:, cond], - func(t, freqs[cond])) * w + t_property += np.dot(eigvecs2[:, cond], func(t, freqs[cond])) * w return t_property class ThermalProperties(ThermalPropertiesBase): """Phonon thermal property calculation.""" - def __init__(self, - mesh, - cutoff_frequency=None, - pretend_real=False, - band_indices=None, - is_projection=False): + def __init__( + self, + mesh, + cutoff_frequency=None, + pretend_real=False, + band_indices=None, + is_projection=False, + ): """Init method. Note @@ -267,12 +275,13 @@ class ThermalProperties(ThermalPropertiesBase): See Phonopy.run_thermal_properties(). """ - ThermalPropertiesBase.__init__(self, - mesh, - cutoff_frequency=cutoff_frequency, - pretend_real=pretend_real, - band_indices=band_indices, - is_projection=is_projection) + super().__init__( + mesh, + cutoff_frequency=cutoff_frequency, + pretend_real=pretend_real, + band_indices=band_indices, + is_projection=is_projection, + ) self._thermal_properties = None self._temperatures = None self._zero_point_energy = None @@ -284,32 +293,37 @@ class ThermalProperties(ThermalPropertiesBase): zp_energy += np.sum(positive_fs) * w / 2 self._zero_point_energy = zp_energy / np.sum(self._weights) * EvTokJmol - @ property + @property def temperatures(self): """Setter and getter of temperatures in K.""" return self._temperatures - @ temperatures.setter + @temperatures.setter def temperatures(self, temperatures): - t_array = np.array(temperatures, dtype='double') + t_array = np.array(temperatures, dtype="double") self._temperatures = np.array( - np.extract(np.invert(t_array < 0), t_array), dtype='double') + np.extract(np.invert(t_array < 0), t_array), dtype="double" + ) def get_temperatures(self): """Return temperatures.""" - warnings.warn("ThermalProperties.get_temperatures is deprecated." - "Use temperatures attribute.", - DeprecationWarning) + warnings.warn( + "ThermalProperties.get_temperatures is deprecated." + "Use temperatures attribute.", + DeprecationWarning, + ) return self.temperatures def set_temperatures(self, temperatures): """Set temperatures.""" - warnings.warn("ThermalProperties.set_temperatures is deprecated." - "Use temperatures attribute.", - DeprecationWarning) + warnings.warn( + "ThermalProperties.set_temperatures is deprecated." + "Use temperatures attribute.", + DeprecationWarning, + ) self.temperatures = temperatures - @ property + @property def thermal_properties(self): """Return thermal properties. @@ -326,45 +340,53 @@ class ThermalProperties(ThermalPropertiesBase): def get_thermal_properties(self): """Return thermal properties.""" - warnings.warn("ThermalProperties.get_thermal_properties is deprecated." - "Use thermal_properties attribute.", - DeprecationWarning) + warnings.warn( + "ThermalProperties.get_thermal_properties is deprecated." + "Use thermal_properties attribute.", + DeprecationWarning, + ) return self.thermal_properties - @ property + @property def zero_point_energy(self): """Return zero point energy in kJ/mol.""" return self._zero_point_energy def get_zero_point_energy(self): """Return zero point energy in kJ/mol.""" - warnings.warn("ThermalProperties.get_zero_point_energy is deprecated." - "Use zero_point_energy attribute.", - DeprecationWarning) + warnings.warn( + "ThermalProperties.get_zero_point_energy is deprecated." + "Use zero_point_energy attribute.", + DeprecationWarning, + ) return self.zero_point_energy - @ property + @property def number_of_integrated_modes(self): """Return number of phonon modes integrated on mesh sampling grid.""" return self._num_integrated_modes def get_number_of_integrated_modes(self): """Return number of phonon modes integrated on mesh sampling grid.""" - warnings.warn("ThermalProperties.get_number_of_integrated_modes is " - "deprecated. Use number_of_integrated_modes attribute.", - DeprecationWarning) + warnings.warn( + "ThermalProperties.get_number_of_integrated_modes is " + "deprecated. Use number_of_integrated_modes attribute.", + DeprecationWarning, + ) return self.number_of_integrated_modes - @ property + @property def number_of_modes(self): """Return total number of phonon modes on mesh sampling grid.""" return self._num_modes def get_number_of_modes(self): """Return total number of phonon modes on mesh sampling grid.""" - warnings.warn("ThermalProperties.get_number_of_modes is " - "deprecated. Use number_of_modes attribute.", - DeprecationWarning) + warnings.warn( + "ThermalProperties.get_number_of_modes is " + "deprecated. Use number_of_modes attribute.", + DeprecationWarning, + ) return self.number_of_modes def set_temperature_range(self, t_min=None, t_max=None, t_step=None): @@ -390,33 +412,36 @@ class ThermalProperties(ThermalPropertiesBase): else: _t_step = 10 - self._temperatures = np.arange(_t_min, _t_max + _t_step / 2.0, _t_step, - dtype='double') + self._temperatures = np.arange( + _t_min, _t_max + _t_step / 2.0, _t_step, dtype="double" + ) def plot(self, plt): """Plot thermal properties using matplotlib.""" temps, fe, entropy, cv = self._thermal_properties - plt.plot(temps, fe, 'r-') - plt.plot(temps, entropy, 'b-') - plt.plot(temps, cv, 'g-') - plt.legend(('Free energy [kJ/mol]', 'Entropy [J/K/mol]', - r'C$_\mathrm{V}$ [J/K/mol]'), - loc='best') + plt.plot(temps, fe, "r-") + plt.plot(temps, entropy, "b-") + plt.plot(temps, cv, "g-") + plt.legend( + ("Free energy [kJ/mol]", "Entropy [J/K/mol]", r"C$_\mathrm{V}$ [J/K/mol]"), + loc="best", + ) plt.grid(True) - plt.xlabel('Temperature [K]') + plt.xlabel("Temperature [K]") - def run(self, t_step=None, t_max=None, t_min=None, lang='C'): + def run(self, t_step=None, t_max=None, t_min=None, lang="C"): """Run thermal property calculation.""" - if (t_step is not None or t_max is not None or t_min is not None): - warnings.warn("keywords for this method are depreciated. " - "Use \'set_temperature_range\' or " - "\'set_temperature_range\' method instead.", - DeprecationWarning) + if t_step is not None or t_max is not None or t_min is not None: + warnings.warn( + "keywords for this method are depreciated. " + "Use 'set_temperature_range' or " + "'set_temperature_range' method instead.", + DeprecationWarning, + ) self.set_temperature_range(t_min=t_min, t_max=t_max, t_step=t_step) - if lang == 'C': - import phonopy._phonopy as phonoc + if lang == "C": self._run_c_thermal_properties() else: self._run_py_thermal_properties() @@ -432,28 +457,30 @@ class ThermalProperties(ThermalPropertiesBase): self._projected_thermal_properties = ( self._temperatures, - np.array(fe, dtype='double'), - np.array(entropy, dtype='double'), - np.array(cv, dtype='double')) + np.array(fe, dtype="double"), + np.array(entropy, dtype="double"), + np.array(cv, dtype="double"), + ) - def write_yaml(self, filename='thermal_properties.yaml', volume=None): + def write_yaml(self, filename="thermal_properties.yaml", volume=None): """Write thermal properties in yaml file.""" lines = self._get_tp_yaml_lines(volume=volume) if self._is_projection: lines += self._get_projected_tp_yaml_lines() - with open(filename, 'w') as w: + with open(filename, "w") as w: w.write("\n".join(lines)) def _run_c_thermal_properties(self): import phonopy._phonopy as phonoc - props = np.zeros((len(self._temperatures), 3), - dtype='double', order='C') - phonoc.thermal_properties(props, - self._temperatures, - self._frequencies, - self._weights, - self._cutoff_frequency) + props = np.zeros((len(self._temperatures), 3), dtype="double", order="C") + phonoc.thermal_properties( + props, + self._temperatures, + self._frequencies, + self._weights, + self._cutoff_frequency, + ) # for f, w in zip(self._frequencies, self._weights): # phonoc.thermal_properties( # props, @@ -477,10 +504,12 @@ class ThermalProperties(ThermalPropertiesBase): fe.append(props[0]) entropy.append(props[1] * 1000) cv.append(props[2] * 1000) - self._thermal_properties = (self._temperatures, - np.array(fe, dtype='double'), - np.array(entropy, dtype='double'), - np.array(cv, dtype='double')) + self._thermal_properties = ( + self._temperatures, + np.array(fe, dtype="double"), + np.array(entropy, dtype="double"), + np.array(cv, dtype="double"), + ) def _get_tp_yaml_lines(self, volume=None): lines = [] @@ -495,14 +524,16 @@ class ThermalProperties(ThermalPropertiesBase): lines.append("natom: %-5d" % (self._frequencies[0].shape[0] // 3)) if volume is not None: lines.append("volume: %-20.10f" % volume) - lines.append("cutoff_frequency: %.5f" - % (self._cutoff_frequency / THzToEv)) + lines.append("cutoff_frequency: %.5f" % (self._cutoff_frequency / THzToEv)) lines.append("num_modes: %d" % self._num_modes) lines.append("num_integrated_modes: %d" % self._num_integrated_modes) if self._band_indices is not None: bi = self._band_indices + 1 - lines.append("band_index: [ " + ("%d, " * (len(bi) - 1)) % - tuple(bi[:-1]) + ("%d ]" % bi[-1])) + lines.append( + "band_index: [ " + + ("%d, " * (len(bi) - 1)) % tuple(bi[:-1]) + + ("%d ]" % bi[-1]) + ) lines.append("") lines.append("zero_point_energy: %15.7f" % self._zero_point_energy) lines.append("") @@ -517,8 +548,7 @@ class ThermalProperties(ThermalPropertiesBase): lines.append(" heat_capacity: %15.7f" % 0) else: lines.append(" heat_capacity: %15.7f" % cv[i]) - lines.append(" energy: %15.7f" % - (fe[i] + entropy[i] * t / 1000)) + lines.append(" energy: %15.7f" % (fe[i] + entropy[i] * t / 1000)) lines.append("") return lines @@ -559,6 +589,4 @@ class ThermalProperties(ThermalPropertiesBase): return lines def _get_py_thermal_properties(self, t): - return (self.run_free_energy(t), - self.run_entropy(t), - self.run_heat_capacity(t)) + return (self.run_free_energy(t), self.run_entropy(t), self.run_heat_capacity(t)) diff --git a/phonopy/qha/__init__.py b/phonopy/qha/__init__.py index 6eed5974..3f30e655 100644 --- a/phonopy/qha/__init__.py +++ b/phonopy/qha/__init__.py @@ -1,3 +1,4 @@ +"""Quasi harmonic approximation.""" # Copyright (C) 2012 Atsushi Togo # All rights reserved. # @@ -31,5 +32,3 @@ # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. - -from phonopy.qha.core import BulkModulus, QHA diff --git a/phonopy/qha/core.py b/phonopy/qha/core.py index 79190e1f..bd324b20 100644 --- a/phonopy/qha/core.py +++ b/phonopy/qha/core.py @@ -1,5 +1,4 @@ -"""Phonopy QHA module.""" - +"""Core routines for QHA.""" # Copyright (C) 2012 Atsushi Togo # All rights reserved. # @@ -35,12 +34,14 @@ # POSSIBILITY OF SUCH DAMAGE. import warnings + import numpy as np -from phonopy.units import Avogadro, EvTokJmol, EVAngstromToGPa -from phonopy.qha.eos import get_eos, fit_to_eos + +from phonopy.qha.eos import fit_to_eos, get_eos +from phonopy.units import Avogadro, EVAngstromToGPa, EvTokJmol -class BulkModulus(object): +class BulkModulus: """Bulk modulus class. This class is used to calculate bulk modulus only from temperature @@ -48,10 +49,7 @@ class BulkModulus(object): """ - def __init__(self, - volumes, - energies, - eos='vinet'): + def __init__(self, volumes, energies, eos="vinet"): """Init method. volumes : array_like @@ -76,14 +74,14 @@ class BulkModulus(object): self._b_prime = None try: - (self._energy, - self._bulk_modulus, - self._b_prime, - self._volume) = fit_to_eos(volumes, - self._energies, - self._eos) + ( + self._energy, + self._bulk_modulus, + self._b_prime, + self._volume, + ) = fit_to_eos(volumes, self._energies, self._eos) except TypeError: - msg = ["Failed to fit to \"%s\" equation of states." % eos] + msg = ['Failed to fit to "%s" equation of states.' % eos] if len(volumes) < 4: msg += ["At least 4 volume points are needed for the fitting."] msg += ["Careful choice of volume points is recommended."] @@ -96,9 +94,11 @@ class BulkModulus(object): def get_bulk_modulus(self): """Return bulk modulus.""" - warnings.warn("BulkModulus.get_bulk_modulus() is deprecated." - "Use BulkModulus.bulk_modulus attribute.", - DeprecationWarning) + warnings.warn( + "BulkModulus.get_bulk_modulus() is deprecated." + "Use BulkModulus.bulk_modulus attribute.", + DeprecationWarning, + ) return self.bulk_modulus @property @@ -108,9 +108,11 @@ class BulkModulus(object): def get_equilibrium_volume(self): """Return volume at equilibrium.""" - warnings.warn("BulkModulus.get_equilibrium_volume() is deprecated." - "Use BulkModulus.equilibrium_volume attribute.", - DeprecationWarning) + warnings.warn( + "BulkModulus.get_equilibrium_volume() is deprecated." + "Use BulkModulus.equilibrium_volume attribute.", + DeprecationWarning, + ) return self.equilibrium_volume @property @@ -120,9 +122,11 @@ class BulkModulus(object): def get_b_prime(self): """Return fitted parameter B'.""" - warnings.warn("BulkModulus.get_b_prime() is deprecated." - "Use BulkModulus.b_prime attribute.", - DeprecationWarning) + warnings.warn( + "BulkModulus.get_b_prime() is deprecated." + "Use BulkModulus.b_prime attribute.", + DeprecationWarning, + ) return self._b_prime @property @@ -132,49 +136,50 @@ class BulkModulus(object): def get_energy(self): """Return fitted parameter of energy.""" - warnings.warn("BulkModulus.get_energy() is deprecated." - "Use BulkModulus.energy attribute.", - DeprecationWarning) + warnings.warn( + "BulkModulus.get_energy() is deprecated." + "Use BulkModulus.energy attribute.", + DeprecationWarning, + ) return self._energy def get_parameters(self): """Return fitted parameters.""" - return (self._energy, - self._bulk_modulus, - self._b_prime, - self._volume) + return (self._energy, self._bulk_modulus, self._b_prime, self._volume) def get_eos(self): """Return EOS function as a python method.""" - warnings.warn("BulkModulus.get_eos() is deprecated.", - DeprecationWarning) + warnings.warn("BulkModulus.get_eos() is deprecated.", DeprecationWarning) return self._eos def plot(self): """Plot fitted EOS curve.""" import matplotlib.pyplot as plt + ep = self.get_parameters() vols = self._volumes volume_points = np.linspace(min(vols), max(vols), 201) fig, ax = plt.subplots() - ax.plot(volume_points, self._eos(volume_points, *ep), 'r-') - ax.plot(vols, self._energies, 'bo', markersize=4) + ax.plot(volume_points, self._eos(volume_points, *ep), "r-") + ax.plot(vols, self._energies, "bo", markersize=4) return plt -class QHA(object): +class QHA: """Quasi harmonic approximation class.""" - def __init__(self, - volumes, # angstrom^3 - electronic_energies, # eV - temperatures, # K - cv, # J/K/mol - entropy, # J/K/mol - fe_phonon, # kJ/mol - eos='vinet', - t_max=None, - energy_plot_factor=None): + def __init__( + self, + volumes, # angstrom^3 + electronic_energies, # eV + temperatures, # K + cv, # J/K/mol + entropy, # J/K/mol + fe_phonon, # kJ/mol + eos="vinet", + t_max=None, + energy_plot_factor=None, + ): """Init method. Parameters @@ -250,27 +255,27 @@ class QHA(object): @property def thermal_expansion(self): """Return volumetric thermal expansion coefficients at temperatures.""" - return self._thermal_expansions[:self._len] + return self._thermal_expansions[: self._len] @property def helmholtz_volume(self): """Return Helmholtz free energies at temperatures and volumes.""" - return self._free_energies[:self._len] + return self._free_energies[: self._len] @property def volume_temperature(self): """Return equilibrium volumes at temperatures.""" - return self._equiv_volumes[:self._len] + return self._equiv_volumes[: self._len] @property def gibbs_temperature(self): """Return Gibbs free energies at temperatures.""" - return self._equiv_energies[:self._len] + return self._equiv_energies[: self._len] @property def bulk_modulus_temperature(self): """Return bulk modulus vs temperature data.""" - return self._equiv_bulk_modulus[:self._len] + return self._equiv_bulk_modulus[: self._len] @property def heat_capacity_P_numerical(self): @@ -279,7 +284,7 @@ class QHA(object): Values are computed by numerical derivative of Gibbs free energy. """ - return self._cp_numerical[:self._len] + return self._cp_numerical[: self._len] @property def heat_capacity_P_polyfit(self): @@ -291,14 +296,14 @@ class QHA(object): """ if self._electronic_energies.ndim == 1: - return self._cp_polyfit[:self._len] + return self._cp_polyfit[: self._len] else: return None @property def gruneisen_temperature(self): """Return Gruneisen parameters at temperatures.""" - return self._gruneisen_parameters[:self._len] + return self._gruneisen_parameters[: self._len] def run(self, verbose=False): """Fit parameters to EOS at temperatures. @@ -324,8 +329,7 @@ class QHA(object): el_energy = self._electronic_energies else: el_energy = self._electronic_energies[i] - fe = [ph_e + el_e - for ph_e, el_e in zip(self._fe_phonon[i], el_energy)] + fe = [ph_e + el_e for ph_e, el_e in zip(self._fe_phonon[i], el_energy)] try: ep = fit_to_eos(self._volumes, fe, self._eos) @@ -343,8 +347,10 @@ class QHA(object): free_energies.append(fe) if verbose: - print(("%14.6f" * 5) % - (t, ep[0], ep[1] * EVAngstromToGPa, ep[2], ep[3])) + print( + ("%14.6f" * 5) + % (t, ep[0], ep[1] * EVAngstromToGPa, ep[2], ep[3]) + ) self._free_energies = np.array(free_energies) self._temperatures = np.array(temperatures) @@ -352,7 +358,8 @@ class QHA(object): self._equiv_volumes = np.array(self._equiv_parameters[:, 3]) self._equiv_energies = np.array(self._equiv_parameters[:, 0]) self._equiv_bulk_modulus = np.array( - self._equiv_parameters[:, 1] * EVAngstromToGPa) + self._equiv_parameters[:, 1] * EVAngstromToGPa + ) self._num_elems = len(self._temperatures) @@ -366,75 +373,86 @@ class QHA(object): self._set_gruneisen_parameter() # To be run after thermal expansion. self._len = len(self._thermal_expansions) - assert(self._len + 1 == self._num_elems) + assert self._len + 1 == self._num_elems def plot(self, thin_number=10, volume_temp_exp=None): + """Plot three figures. + + - Helmholtz free energy at volumes and temperatures. + - Equilibrium volumes at temperatures. + - Thermal expansion coefficients at temperatures. + + """ import matplotlib.pyplot as plt - plt.rcParams['pdf.fonttype'] = 42 - plt.rcParams['font.family'] = 'serif' - plt.rcParams['text.usetex'] = True + plt.rcParams["pdf.fonttype"] = 42 + plt.rcParams["font.family"] = "serif" + plt.rcParams["text.usetex"] = True fig, axs = plt.subplots(1, 3, figsize=(7, 3.5)) - axs[0].xaxis.set_ticks_position('both') - axs[0].yaxis.set_ticks_position('both') - axs[0].xaxis.set_tick_params(which='both', direction='in') - axs[0].yaxis.set_tick_params(which='both', direction='in') + axs[0].xaxis.set_ticks_position("both") + axs[0].yaxis.set_ticks_position("both") + axs[0].xaxis.set_tick_params(which="both", direction="in") + axs[0].yaxis.set_tick_params(which="both", direction="in") self._plot_helmholtz_volume(axs[0], thin_number=thin_number) - axs[1].xaxis.set_ticks_position('both') - axs[1].yaxis.set_ticks_position('both') - axs[1].xaxis.set_tick_params(which='both', direction='in') - axs[1].yaxis.set_tick_params(which='both', direction='in') + axs[1].xaxis.set_ticks_position("both") + axs[1].yaxis.set_ticks_position("both") + axs[1].xaxis.set_tick_params(which="both", direction="in") + axs[1].yaxis.set_tick_params(which="both", direction="in") self._plot_volume_temperature(axs[1], exp_data=volume_temp_exp) - axs[2].xaxis.set_ticks_position('both') - axs[2].yaxis.set_ticks_position('both') - axs[2].xaxis.set_tick_params(which='both', direction='in') - axs[2].yaxis.set_tick_params(which='both', direction='in') + axs[2].xaxis.set_ticks_position("both") + axs[2].yaxis.set_ticks_position("both") + axs[2].xaxis.set_tick_params(which="both", direction="in") + axs[2].yaxis.set_tick_params(which="both", direction="in") self._plot_thermal_expansion(axs[2]) plt.tight_layout() return plt def get_helmholtz_volume(self): - warnings.warn("QHA.get_helmholtz_volume() is deprecated." - "Use helmholtz_volume attribute.", - DeprecationWarning) + """Return Helmholtz free energy at volumes and temperatures.""" + warnings.warn( + "QHA.get_helmholtz_volume() is deprecated." + "Use helmholtz_volume attribute.", + DeprecationWarning, + ) return self.helmholtz_volume - def plot_helmholtz_volume(self, - thin_number=10, - xlabel=r'Volume $(\AA^3)$', - ylabel='Free energy'): + def plot_helmholtz_volume( + self, thin_number=10, xlabel=r"Volume $(\AA^3)$", ylabel="Free energy" + ): + """Return pyplot of Helmholtz free energes vs volume at temperatures.""" import matplotlib.pyplot as plt fig, ax = plt.subplots() - self._plot_helmholtz_volume(ax, - thin_number=thin_number, - xlabel=xlabel, - ylabel=ylabel) + self._plot_helmholtz_volume( + ax, thin_number=thin_number, xlabel=xlabel, ylabel=ylabel + ) return plt - def plot_pdf_helmholtz_volume(self, - thin_number=10, - filename='helmholtz-volume.pdf'): + def plot_pdf_helmholtz_volume( + self, thin_number=10, filename="helmholtz-volume.pdf" + ): + """Plot Helmholtz free energes vs volume at temperatures in pdf.""" import matplotlib.pyplot as plt self._set_rcParams(plt) fig, ax = plt.subplots() - ax.xaxis.set_ticks_position('both') - ax.yaxis.set_ticks_position('both') - ax.xaxis.set_tick_params(which='both', direction='in') - ax.yaxis.set_tick_params(which='both', direction='in') + ax.xaxis.set_ticks_position("both") + ax.yaxis.set_ticks_position("both") + ax.xaxis.set_tick_params(which="both", direction="in") + ax.yaxis.set_tick_params(which="both", direction="in") self._plot_helmholtz_volume(ax, thin_number=thin_number) plt.savefig(filename) plt.close() - def write_helmholtz_volume(self, filename='helmholtz-volume.dat'): - w = open(filename, 'w') - for i, (t, ep, fe) in enumerate(zip(self._temperatures, - self._equiv_parameters, - self._free_energies)): + def write_helmholtz_volume(self, filename="helmholtz-volume.dat"): + """Write Helmholtz free energy vs volume in file.""" + w = open(filename, "w") + for i, (t, ep, fe) in enumerate( + zip(self._temperatures, self._equiv_parameters, self._free_energies) + ): if i == self._len: break @@ -445,57 +463,60 @@ class QHA(object): w.write("\n\n") w.close() - def write_helmholtz_volume_fitted(self, - thin_number, - filename='helholtz-volume_fitted.dat'): - + def write_helmholtz_volume_fitted( + self, thin_number, filename="helholtz-volume_fitted.dat" + ): + """Write Helmholtz free energy (fitted) vs volume in file.""" if self._energy_plot_factor is None: _energy_plot_factor = 1 else: _energy_plot_factor = self._energy_plot_factor - volume_points = np.linspace( - min(self._volumes), max(self._volumes), 201) + volume_points = np.linspace(min(self._volumes), max(self._volumes), 201) selected_volumes = [] selected_energies = [] - for i, t in enumerate(self._temperatures[:self._len]): + for i, t in enumerate(self._temperatures[: self._len]): if i % thin_number == 0: selected_volumes.append(self._equiv_volumes[i]) selected_energies.append(self._equiv_energies[i]) - for i, t in enumerate(self._temperatures[:self._len]): + for i, t in enumerate(self._temperatures[: self._len]): if t >= 298: if i > 0: de = self._equiv_energies[i] - self._equiv_energies[i - 1] dt = t - self._temperatures[i - 1] - e0 = ((298 - self._temperatures[i - 1]) / dt * de + - self._equiv_energies[i - 1]) + e0 = ( + 298 - self._temperatures[i - 1] + ) / dt * de + self._equiv_energies[i - 1] else: e0 = 0 break e0 *= _energy_plot_factor _data_vol_points = [] _data_eos = [] - for i, t in enumerate(self._temperatures[:self._len]): + for i, t in enumerate(self._temperatures[: self._len]): if i % thin_number == 0: _data_vol_points.append( - np.array(self._free_energies[i]) * _energy_plot_factor - e0) + np.array(self._free_energies[i]) * _energy_plot_factor - e0 + ) _data_eos.append( - self._eos(volume_points, * self._equiv_parameters[i]) - * _energy_plot_factor - e0) + self._eos(volume_points, *self._equiv_parameters[i]) + * _energy_plot_factor + - e0 + ) data_eos = np.array(_data_eos).T data_vol_points = np.array(_data_vol_points).T - data_min = (np.array(selected_energies) * _energy_plot_factor - e0) + data_min = np.array(selected_energies) * _energy_plot_factor - e0 - with open(filename, 'w') as w: + with open(filename, "w") as w: w.write("# Volume points\n") for (j, k) in zip(self._volumes, data_vol_points): w.write("%10.5f " % j) - for l in k: - w.write("%10.5f" % l) + for ll in k: + w.write("%10.5f" % ll) w.write("\n") w.write("\n# Fitted data\n") @@ -506,16 +527,20 @@ class QHA(object): w.write("\n") w.write("\n# Minimas\n") for (a, b) in zip(selected_volumes, data_min): - w.write("%10.5f %10.5f %s" % (a, b, '\n')) - w.write('\n') + w.write("%10.5f %10.5f %s" % (a, b, "\n")) + w.write("\n") def get_volume_temperature(self): - warnings.warn("QHA.get_volume_temperature() is deprecated." - "Use volume_temperature attribute.", - DeprecationWarning) + """Return equilibrium volumes at temperatures.""" + warnings.warn( + "QHA.get_volume_temperature() is deprecated." + "Use volume_temperature attribute.", + DeprecationWarning, + ) return self.volume_temperature def plot_volume_temperature(self, exp_data=None): + """Return pyplot of volume vs temperature.""" import matplotlib.pyplot as plt fig, ax = plt.subplots() @@ -523,37 +548,44 @@ class QHA(object): return plt - def plot_pdf_volume_temperature(self, - exp_data=None, - filename='volume-temperature.pdf'): + def plot_pdf_volume_temperature( + self, exp_data=None, filename="volume-temperature.pdf" + ): + """Plot volume vs temperature in pdf.""" import matplotlib.pyplot as plt self._set_rcParams(plt) fig, ax = plt.subplots() - ax.xaxis.set_ticks_position('both') - ax.yaxis.set_ticks_position('both') - ax.xaxis.set_tick_params(which='both', direction='in') - ax.yaxis.set_tick_params(which='both', direction='in') + ax.xaxis.set_ticks_position("both") + ax.yaxis.set_ticks_position("both") + ax.xaxis.set_tick_params(which="both", direction="in") + ax.yaxis.set_tick_params(which="both", direction="in") self._plot_volume_temperature(ax, exp_data=exp_data) plt.savefig(filename) plt.close() - def write_volume_temperature(self, filename='volume-temperature.dat'): - w = open(filename, 'w') + def write_volume_temperature(self, filename="volume-temperature.dat"): + """Write volume vs temperature in file.""" + w = open(filename, "w") for i in range(self._len): - w.write("%25.15f %25.15f\n" % (self._temperatures[i], - self._equiv_volumes[i])) + w.write( + "%25.15f %25.15f\n" % (self._temperatures[i], self._equiv_volumes[i]) + ) w.close() def get_thermal_expansion(self): - warnings.warn("QHA.get_thermal_expansion() is deprecated." - "Use thermal_expansion attribute.", - DeprecationWarning) + """Return thermal expansion coefficients at temperatures.""" + warnings.warn( + "QHA.get_thermal_expansion() is deprecated." + "Use thermal_expansion attribute.", + DeprecationWarning, + ) return self.thermal_expansion def plot_thermal_expansion(self): + """Return pyplot of thermal expansion vs temperature.""" import matplotlib.pyplot as plt fig, ax = plt.subplots() @@ -561,34 +593,40 @@ class QHA(object): return plt - def plot_pdf_thermal_expansion(self, filename='thermal_expansion.pdf'): + def plot_pdf_thermal_expansion(self, filename="thermal_expansion.pdf"): + """Plot thermal expansion vs temperature in pdf.""" import matplotlib.pyplot as plt self._set_rcParams(plt) fig, ax = plt.subplots() - ax.xaxis.set_ticks_position('both') - ax.yaxis.set_ticks_position('both') - ax.xaxis.set_tick_params(which='both', direction='in') - ax.yaxis.set_tick_params(which='both', direction='in') + ax.xaxis.set_ticks_position("both") + ax.yaxis.set_ticks_position("both") + ax.xaxis.set_tick_params(which="both", direction="in") + ax.yaxis.set_tick_params(which="both", direction="in") self._plot_thermal_expansion(ax) plt.savefig(filename) plt.close() - def write_thermal_expansion(self, filename='thermal_expansion.dat'): - w = open(filename, 'w') + def write_thermal_expansion(self, filename="thermal_expansion.dat"): + """Write thermal expansion vs temperature in file.""" + w = open(filename, "w") for i in range(self._len): - w.write("%25.15f %25.15f\n" % (self._temperatures[i], - self._thermal_expansions[i])) + w.write( + "%25.15f %25.15f\n" + % (self._temperatures[i], self._thermal_expansions[i]) + ) w.close() def get_gibbs_temperature(self): + """Return Gibbs free energies at temperatures.""" return self.gibbs_temperature - def plot_gibbs_temperature(self, - xlabel='Temperature (K)', - ylabel='Gibbs free energy'): + def plot_gibbs_temperature( + self, xlabel="Temperature (K)", ylabel="Gibbs free energy" + ): + """Return pyplot Gibbs free energy vs temperature.""" import matplotlib.pyplot as plt fig, ax = plt.subplots() @@ -596,72 +634,79 @@ class QHA(object): return plt - def plot_pdf_gibbs_temperature(self, filename='gibbs-temperature.pdf'): + def plot_pdf_gibbs_temperature(self, filename="gibbs-temperature.pdf"): + """Plot Gibbs free energy vs temperature in pdf.""" import matplotlib.pyplot as plt self._set_rcParams(plt) fig, ax = plt.subplots() - ax.xaxis.set_ticks_position('both') - ax.yaxis.set_ticks_position('both') - ax.xaxis.set_tick_params(which='both', direction='in') - ax.yaxis.set_tick_params(which='both', direction='in') + ax.xaxis.set_ticks_position("both") + ax.yaxis.set_ticks_position("both") + ax.xaxis.set_tick_params(which="both", direction="in") + ax.yaxis.set_tick_params(which="both", direction="in") self._plot_gibbs_temperature(ax) plt.savefig(filename) plt.close() - def write_gibbs_temperature(self, filename='gibbs-temperature.dat'): - w = open(filename, 'w') + def write_gibbs_temperature(self, filename="gibbs-temperature.dat"): + """Write Gibbs free energy vs temperature in file.""" + w = open(filename, "w") for i in range(self._len): - w.write("%20.15f %25.15f\n" % (self._temperatures[i], - self._equiv_energies[i])) + w.write( + "%20.15f %25.15f\n" % (self._temperatures[i], self._equiv_energies[i]) + ) w.close() def get_bulk_modulus_temperature(self): + """Return bulk moduli at temperatures.""" return self.bulk_modulus_temperature - def plot_bulk_modulus_temperature(self, - xlabel='Temperature (K)', - ylabel='Bulk modulus'): + def plot_bulk_modulus_temperature( + self, xlabel="Temperature (K)", ylabel="Bulk modulus" + ): + """Return pyplot of bulk modulus vs temperature.""" import matplotlib.pyplot as plt fig, ax = plt.subplots() - self._plot_bulk_modulus_temperature(ax, - xlabel=xlabel, - ylabel=ylabel) + self._plot_bulk_modulus_temperature(ax, xlabel=xlabel, ylabel=ylabel) return plt def plot_pdf_bulk_modulus_temperature( - self, - filename='bulk_modulus-temperature.pdf'): + self, filename="bulk_modulus-temperature.pdf" + ): + """Plot bulk modulus vs temperature in pdf.""" import matplotlib.pyplot as plt self._set_rcParams(plt) fig, ax = plt.subplots() - ax.xaxis.set_ticks_position('both') - ax.yaxis.set_ticks_position('both') - ax.xaxis.set_tick_params(which='both', direction='in') - ax.yaxis.set_tick_params(which='both', direction='in') + ax.xaxis.set_ticks_position("both") + ax.yaxis.set_ticks_position("both") + ax.xaxis.set_tick_params(which="both", direction="in") + ax.yaxis.set_tick_params(which="both", direction="in") self._plot_bulk_modulus_temperature(ax) plt.savefig(filename) plt.close() - def write_bulk_modulus_temperature( - self, - filename='bulk_modulus-temperature.dat'): - w = open(filename, 'w') + def write_bulk_modulus_temperature(self, filename="bulk_modulus-temperature.dat"): + """Write bulk modulus vs temperature in file.""" + w = open(filename, "w") for i in range(self._len): - w.write("%20.15f %25.15f\n" % (self._temperatures[i], - self._equiv_bulk_modulus[i])) + w.write( + "%20.15f %25.15f\n" + % (self._temperatures[i], self._equiv_bulk_modulus[i]) + ) w.close() def get_heat_capacity_P_numerical(self): + """Return C_P by numerical differenciation at temperatures.""" return self.heat_capacity_P_numerical def plot_heat_capacity_P_numerical(self, Z=1, exp_data=None): + """Return pyplot of C_P by numerical difference vs temperature.""" import matplotlib.pyplot as plt fig, ax = plt.subplots() @@ -669,34 +714,39 @@ class QHA(object): return plt - def plot_pdf_heat_capacity_P_numerical(self, - exp_data=None, - filename='Cp-temperature.pdf'): + def plot_pdf_heat_capacity_P_numerical( + self, exp_data=None, filename="Cp-temperature.pdf" + ): + """Plot C_P by numerical difference vs temperature in pdf.""" import matplotlib.pyplot as plt self._set_rcParams(plt) fig, ax = plt.subplots() - ax.xaxis.set_ticks_position('both') - ax.yaxis.set_ticks_position('both') - ax.xaxis.set_tick_params(which='both', direction='in') - ax.yaxis.set_tick_params(which='both', direction='in') + ax.xaxis.set_ticks_position("both") + ax.yaxis.set_ticks_position("both") + ax.xaxis.set_tick_params(which="both", direction="in") + ax.yaxis.set_tick_params(which="both", direction="in") self._plot_heat_capacity_P_numerical(ax, exp_data=exp_data) plt.savefig(filename) plt.close() - def write_heat_capacity_P_numerical(self, filename='Cp-temperature.dat'): - w = open(filename, 'w') + def write_heat_capacity_P_numerical(self, filename="Cp-temperature.dat"): + """Write C_P by numerical difference vs temperature in file.""" + w = open(filename, "w") for i in range(self._len): - w.write("%20.15f %20.15f\n" % (self._temperatures[i], - self._cp_numerical[i])) + w.write( + "%20.15f %20.15f\n" % (self._temperatures[i], self._cp_numerical[i]) + ) w.close() def get_heat_capacity_P_polyfit(self): + """Return C_P by fitting at temperatures.""" return self.heat_capacity_P_polyfit def plot_heat_capacity_P_polyfit(self, Z=1, exp_data=None): + """Return pyplot of C_P by fittings vs temperature.""" import matplotlib.pyplot as plt fig, ax = plt.subplots() @@ -705,40 +755,46 @@ class QHA(object): return plt def plot_pdf_heat_capacity_P_polyfit( - self, - exp_data=None, - filename='Cp-temperature_polyfit.pdf'): + self, exp_data=None, filename="Cp-temperature_polyfit.pdf" + ): + """Plot C_P by fittings vs temperature in pdf.""" import matplotlib.pyplot as plt self._set_rcParams(plt) fig, ax = plt.subplots() - ax.xaxis.set_ticks_position('both') - ax.yaxis.set_ticks_position('both') - ax.xaxis.set_tick_params(which='both', direction='in') - ax.yaxis.set_tick_params(which='both', direction='in') + ax.xaxis.set_ticks_position("both") + ax.yaxis.set_ticks_position("both") + ax.xaxis.set_tick_params(which="both", direction="in") + ax.yaxis.set_tick_params(which="both", direction="in") self._plot_heat_capacity_P_polyfit(ax, exp_data=exp_data) plt.savefig(filename) plt.close() - def write_heat_capacity_P_polyfit(self, - filename='Cp-temperature_polyfit.dat', - filename_ev='entropy-volume.dat', - filename_cvv='Cv-volume.dat', - filename_dsdvt='dsdv-temperature.dat'): - wve = open(filename_ev, 'w') - wvcv = open(filename_cvv, 'w') + def write_heat_capacity_P_polyfit( + self, + filename="Cp-temperature_polyfit.dat", + filename_ev="entropy-volume.dat", + filename_cvv="Cv-volume.dat", + filename_dsdvt="dsdv-temperature.dat", + ): + """Write C_P by fittings vs temperature in file.""" + wve = open(filename_ev, "w") + wvcv = open(filename_cvv, "w") for i in range(1, self._len): t = self._temperatures[i] wve.write("# temperature %20.15f\n" % t) - wve.write("# %20.15f %20.15f %20.15f %20.15f %20.15f\n" % - tuple(self._volume_entropy_parameters[i - 1])) + wve.write( + "# %20.15f %20.15f %20.15f %20.15f %20.15f\n" + % tuple(self._volume_entropy_parameters[i - 1]) + ) wvcv.write("# temperature %20.15f\n" % t) - wvcv.write("# %20.15f %20.15f %20.15f %20.15f %20.15f\n" % - tuple(self._volume_cv_parameters[i - 1])) - for ve, vcv in zip(self._volume_entropy[i - 1], - self._volume_cv[i - 1]): + wvcv.write( + "# %20.15f %20.15f %20.15f %20.15f %20.15f\n" + % tuple(self._volume_cv_parameters[i - 1]) + ) + for ve, vcv in zip(self._volume_entropy[i - 1], self._volume_cv[i - 1]): wve.write("%20.15f %20.15f\n" % tuple(ve)) wvcv.write("%20.15f %20.15f\n" % tuple(vcv)) wve.write("\n\n") @@ -746,22 +802,25 @@ class QHA(object): wve.close() wvcv.close() - w = open(filename, 'w') + w = open(filename, "w") for i in range(self._len): - w.write("%20.15f %20.15f\n" % (self._temperatures[i], - self._cp_polyfit[i])) + w.write("%20.15f %20.15f\n" % (self._temperatures[i], self._cp_polyfit[i])) w.close() - w = open(filename_dsdvt, 'w') # GPa + w = open(filename_dsdvt, "w") # GPa for i in range(self._len): - w.write("%20.15f %20.15f\n" % (self._temperatures[i], - self._dsdv[i] * 1e21 / Avogadro)) + w.write( + "%20.15f %20.15f\n" + % (self._temperatures[i], self._dsdv[i] * 1e21 / Avogadro) + ) w.close() def get_gruneisen_temperature(self): + """Return Grueneisen parameters at temperatures.""" return self.gruneisen_temperature def plot_gruneisen_temperature(self): + """Return pyplot of Grueneisen parameter vs temperature.""" import matplotlib.pyplot as plt fig, ax = plt.subplots() @@ -769,210 +828,216 @@ class QHA(object): return plt - def plot_pdf_gruneisen_temperature(self, - filename='gruneisen-temperature.pdf'): + def plot_pdf_gruneisen_temperature(self, filename="gruneisen-temperature.pdf"): + """Plot Grueneisen parameter vs temperature in pdf.""" import matplotlib.pyplot as plt self._set_rcParams(plt) fig, ax = plt.subplots() - ax.xaxis.set_ticks_position('both') - ax.yaxis.set_ticks_position('both') - ax.xaxis.set_tick_params(which='both', direction='in') - ax.yaxis.set_tick_params(which='both', direction='in') + ax.xaxis.set_ticks_position("both") + ax.yaxis.set_ticks_position("both") + ax.xaxis.set_tick_params(which="both", direction="in") + ax.yaxis.set_tick_params(which="both", direction="in") self._plot_gruneisen_temperature(ax) plt.savefig(filename) plt.close() - def write_gruneisen_temperature(self, - filename='gruneisen-temperature.dat'): - w = open(filename, 'w') + def write_gruneisen_temperature(self, filename="gruneisen-temperature.dat"): + """Write Grueneisen parameter vs temperature in file.""" + w = open(filename, "w") for i in range(self._len): - w.write("%20.15f %25.15f\n" % (self._temperatures[i], - self._gruneisen_parameters[i])) + w.write( + "%20.15f %25.15f\n" + % (self._temperatures[i], self._gruneisen_parameters[i]) + ) w.close() - def _plot_helmholtz_volume(self, - ax, - thin_number=10, - xlabel=r'Volume $(\AA^3)$', - ylabel='Free energy'): + def _plot_helmholtz_volume( + self, ax, thin_number=10, xlabel=r"Volume $(\AA^3)$", ylabel="Free energy" + ): if self._energy_plot_factor is None: _energy_plot_factor = 1 - _ylabel = ylabel + ' (eV)' + _ylabel = ylabel + " (eV)" else: _energy_plot_factor = self._energy_plot_factor _ylabel = ylabel - volume_points = np.linspace(min(self._volumes), - max(self._volumes), - 201) + volume_points = np.linspace(min(self._volumes), max(self._volumes), 201) selected_volumes = [] selected_energies = [] thin_index = 0 - for i, t in enumerate(self._temperatures[:self._len]): + for i, t in enumerate(self._temperatures[: self._len]): if i % thin_number == 0: selected_volumes.append(self._equiv_volumes[i]) selected_energies.append(self._equiv_energies[i]) - for i, t in enumerate(self._temperatures[:self._len]): + for i, t in enumerate(self._temperatures[: self._len]): if t >= 298: if i > 0: de = self._equiv_energies[i] - self._equiv_energies[i - 1] dt = t - self._temperatures[i - 1] - e0 = ((298 - self._temperatures[i - 1]) / dt * de + - self._equiv_energies[i - 1]) + e0 = ( + 298 - self._temperatures[i - 1] + ) / dt * de + self._equiv_energies[i - 1] else: e0 = 0 break e0 *= _energy_plot_factor - for i, t in enumerate(self._temperatures[:self._len]): + for i, t in enumerate(self._temperatures[: self._len]): if i % thin_number == 0: - ax.plot(self._volumes, - np.array(self._free_energies[i]) * _energy_plot_factor - - e0, - 'bo', markeredgecolor='b', markersize=3) - ax.plot(volume_points, - self._eos(volume_points, * self._equiv_parameters[i]) - * _energy_plot_factor - e0, 'b-') + ax.plot( + self._volumes, + np.array(self._free_energies[i]) * _energy_plot_factor - e0, + "bo", + markeredgecolor="b", + markersize=3, + ) + ax.plot( + volume_points, + self._eos(volume_points, *self._equiv_parameters[i]) + * _energy_plot_factor + - e0, + "b-", + ) thin_index = i for i, j in enumerate((0, thin_index)): - ax.text(self._volumes[-2], - (self._free_energies[j, -1] + (1 - i * 2) * 0.1 - 0.05) * - _energy_plot_factor - e0, - "%dK" % int(self._temperatures[j]), - fontsize=8) + ax.text( + self._volumes[-2], + (self._free_energies[j, -1] + (1 - i * 2) * 0.1 - 0.05) + * _energy_plot_factor + - e0, + "%dK" % int(self._temperatures[j]), + fontsize=8, + ) - ax.plot(selected_volumes, - np.array(selected_energies) * _energy_plot_factor - e0, - 'ro-', markeredgecolor='r', markersize=3) + ax.plot( + selected_volumes, + np.array(selected_energies) * _energy_plot_factor - e0, + "ro-", + markeredgecolor="r", + markersize=3, + ) ax.set_xlabel(xlabel) ax.set_ylabel(_ylabel) - def _plot_volume_temperature(self, - ax, - exp_data=None, - xlabel='Temperature (K)', - ylabel=r'Volume $(\AA^3)$'): + def _plot_volume_temperature( + self, ax, exp_data=None, xlabel="Temperature (K)", ylabel=r"Volume $(\AA^3)$" + ): ax.set_xlabel(xlabel) ax.set_ylabel(ylabel) - ax.plot(self._temperatures[:self._len], - self._equiv_volumes[:self._len], - 'r-') - ax.set_xlim(self._temperatures[0], - self._temperatures[self._len - 1]) + ax.plot(self._temperatures[: self._len], self._equiv_volumes[: self._len], "r-") + ax.set_xlim(self._temperatures[0], self._temperatures[self._len - 1]) # exp if exp_data: - ax.plot(exp_data[0], exp_data[1], 'ro') + ax.plot(exp_data[0], exp_data[1], "ro") def _plot_thermal_expansion( - self, - ax, - xlabel='Temperature (K)', - ylabel=r'Thermal expansion $(\mathrm{K}^{-1})$'): + self, + ax, + xlabel="Temperature (K)", + ylabel=r"Thermal expansion $(\mathrm{K}^{-1})$", + ): from matplotlib.ticker import ScalarFormatter class FixedScaledFormatter(ScalarFormatter): def __init__(self): - ScalarFormatter.__init__(self, useMathText=True) + super().__init__(useMathText=True) def _set_orderOfMagnitude(self, range): self.orderOfMagnitude = -6 ax.yaxis.set_major_formatter(FixedScaledFormatter()) - ax.ticklabel_format(style="sci", axis="y", scilimits=(0, 0)) + ax.ticklabel_format(style="sci", axis="y", scilimits=(0, 0)) beta = np.array(self._thermal_expansions) - ax.plot(self._temperatures[:self._len], - beta[:self._len], - 'r-') - ax.set_xlim(self._temperatures[0], - self._temperatures[self._len - 1]) + ax.plot(self._temperatures[: self._len], beta[: self._len], "r-") + ax.set_xlim(self._temperatures[0], self._temperatures[self._len - 1]) ax.set_xlabel(xlabel) ax.set_ylabel(ylabel) - def _plot_gibbs_temperature(self, - ax, - xlabel='Temperature (K)', - ylabel='Gibbs free energy (eV)'): + def _plot_gibbs_temperature( + self, ax, xlabel="Temperature (K)", ylabel="Gibbs free energy (eV)" + ): ax.set_xlabel(xlabel) ax.set_ylabel(ylabel) - ax.plot(self._temperatures[:self._len], - self._equiv_energies[:self._len], - 'r-') - ax.set_xlim(self._temperatures[0], - self._temperatures[self._len - 1]) + ax.plot( + self._temperatures[: self._len], self._equiv_energies[: self._len], "r-" + ) + ax.set_xlim(self._temperatures[0], self._temperatures[self._len - 1]) - def _plot_bulk_modulus_temperature(self, - ax, - xlabel='Temperature (K)', - ylabel='Bulk modulus (GPa)'): + def _plot_bulk_modulus_temperature( + self, ax, xlabel="Temperature (K)", ylabel="Bulk modulus (GPa)" + ): ax.set_xlabel(xlabel) ax.set_ylabel(ylabel) - ax.plot(self._temperatures[:self._len], - self._equiv_bulk_modulus[:self._len], - 'r-') - ax.set_xlim(self._temperatures[0], - self._temperatures[self._len - 1]) + ax.plot( + self._temperatures[: self._len], self._equiv_bulk_modulus[: self._len], "r-" + ) + ax.set_xlim(self._temperatures[0], self._temperatures[self._len - 1]) def _plot_heat_capacity_P_numerical( - self, - ax, - Z=1, - exp_data=None, - xlabel='Temperature (K)', - ylabel=r'$C\mathrm{_P}$ $\mathrm{(J/mol\cdot K)}$'): + self, + ax, + Z=1, + exp_data=None, + xlabel="Temperature (K)", + ylabel=r"$C\mathrm{_P}$ $\mathrm{(J/mol\cdot K)}$", + ): ax.set_xlabel(xlabel) ax.set_ylabel(ylabel) - ax.plot(self._temperatures[:self._len], - np.array(self._cp_numerical[:self._len]) / Z, - 'r-') + ax.plot( + self._temperatures[: self._len], + np.array(self._cp_numerical[: self._len]) / Z, + "r-", + ) # exp if exp_data: - ax.plot(exp_data[0], exp_data[1], 'ro') + ax.plot(exp_data[0], exp_data[1], "ro") - ax.set_xlim(self._temperatures[0], - self._temperatures[self._len - 1]) + ax.set_xlim(self._temperatures[0], self._temperatures[self._len - 1]) def _plot_heat_capacity_P_polyfit( - self, - ax, - Z=1, - exp_data=None, - xlabel='Temperature (K)', - ylabel=r'$C\mathrm{_P}$ $\mathrm{(J/mol\cdot K)}$'): + self, + ax, + Z=1, + exp_data=None, + xlabel="Temperature (K)", + ylabel=r"$C\mathrm{_P}$ $\mathrm{(J/mol\cdot K)}$", + ): ax.set_xlabel(xlabel) ax.set_ylabel(ylabel) - ax.plot(self._temperatures[:self._len], - np.array(self._cp_polyfit[:self._len]) / Z, - 'r-') + ax.plot( + self._temperatures[: self._len], + np.array(self._cp_polyfit[: self._len]) / Z, + "r-", + ) # exp if exp_data: - ax.plot(exp_data[0], exp_data[1], 'ro') + ax.plot(exp_data[0], exp_data[1], "ro") - ax.set_xlim(self._temperatures[0], - self._temperatures[self._len - 1]) + ax.set_xlim(self._temperatures[0], self._temperatures[self._len - 1]) - def _plot_gruneisen_temperature(self, - ax, - xlabel='Temperature (K)', - ylabel='Gruneisen parameter'): + def _plot_gruneisen_temperature( + self, ax, xlabel="Temperature (K)", ylabel="Gruneisen parameter" + ): ax.set_xlabel(xlabel) ax.set_ylabel(ylabel) - ax.plot(self._temperatures[:self._len], - self._gruneisen_parameters[:self._len], - 'r-') - ax.set_xlim(self._temperatures[0], - self._temperatures[self._len - 1]) + ax.plot( + self._temperatures[: self._len], + self._gruneisen_parameters[: self._len], + "r-", + ) + ax.set_xlim(self._temperatures[0], self._temperatures[self._len - 1]) def _set_thermal_expansion(self): - beta = [0.] + beta = [0.0] for i in range(1, self._num_elems - 1): dt = self._temperatures[i + 1] - self._temperatures[i - 1] dv = self._equiv_volumes[i + 1] - self._equiv_volumes[i - 1] @@ -987,9 +1052,10 @@ class QHA(object): for i in range(1, self._num_elems - 1): t = self._temperatures[i] - parameters = np.polyfit(self._temperatures[i - 1:i + 2], - g[i - 1: i + 2], 2) - cp.append(- (2 * parameters[0]) * t) + parameters = np.polyfit( + self._temperatures[i - 1 : i + 2], g[i - 1 : i + 2], 2 + ) + cp.append(-(2 * parameters[0]) * t) self._cp_numerical = cp @@ -1008,36 +1074,38 @@ class QHA(object): try: parameters = np.polyfit(self._volumes, self._cv[j], 4) except np.lib.polynomial.RankWarning: - msg = [ - "Failed to fit heat capacities to polynomial of degree 4."] + msg = ["Failed to fit heat capacities to polynomial of degree 4."] if len(self._volumes) < 5: - msg += [ - "At least 5 volume points are needed for the fitting."] + msg += ["At least 5 volume points are needed for the fitting."] raise RuntimeError("\n".join(msg)) - cv_p = np.dot(parameters, np.array([x**4, x**3, x**2, x, 1])) + cv_p = np.dot(parameters, np.array([x ** 4, x ** 3, x ** 2, x, 1])) self._volume_cv_parameters.append(parameters) try: parameters = np.polyfit(self._volumes, self._entropy[j], 4) except np.lib.polynomial.RankWarning: - msg = [ - "Failed to fit entropies to polynomial of degree 4."] + msg = ["Failed to fit entropies to polynomial of degree 4."] if len(self._volumes) < 5: - msg += [ - "At least 5 volume points are needed for the fitting."] + msg += ["At least 5 volume points are needed for the fitting."] raise RuntimeError("\n".join(msg)) - dsdv_t = np.dot(parameters[:4], np.array( - [4 * x**3, 3 * x**2, 2 * x, 1])) + dsdv_t = np.dot( + parameters[:4], np.array([4 * x ** 3, 3 * x ** 2, 2 * x, 1]) + ) self._volume_entropy_parameters.append(parameters) try: - parameters = np.polyfit(self._temperatures[j - 1:j + 2], - self._equiv_volumes[j - 1: j + 2], 2) + parameters = np.polyfit( + self._temperatures[j - 1 : j + 2], + self._equiv_volumes[j - 1 : j + 2], + 2, + ) except np.lib.polynomial.RankWarning: - msg = ("Failed to fit equilibrium volumes vs T to " - "polynomial of degree 2.") + msg = ( + "Failed to fit equilibrium volumes vs T to " + "polynomial of degree 2." + ) raise RuntimeError(msg) dvdt = parameters[0] * 2 * t + parameters[1] @@ -1045,8 +1113,7 @@ class QHA(object): dsdv.append(dsdv_t) self._volume_cv.append(np.array([self._volumes, self._cv[j]]).T) - self._volume_entropy.append(np.array([self._volumes, - self._entropy[j]]).T) + self._volume_entropy.append(np.array([self._volumes, self._entropy[j]]).T) self._cp_polyfit = cp self._dsdv = dsdv @@ -1060,14 +1127,17 @@ class QHA(object): try: parameters = np.polyfit(self._volumes, self._cv[i], 4) except np.lib.polynomial.RankWarning: - msg = [ - "Failed to fit heat capacities to polynomial of degree 4."] + msg = ["Failed to fit heat capacities to polynomial of degree 4."] if len(self._volumes) < 5: - msg += [ - "At least 5 volume points are needed for the fitting."] + msg += ["At least 5 volume points are needed for the fitting."] raise RuntimeError("\n".join(msg)) - cv = (np.dot(parameters, [v**4, v**3, v**2, v, 1]) / - v / 1000 / EvTokJmol * EVAngstromToGPa) + cv = ( + np.dot(parameters, [v ** 4, v ** 3, v ** 2, v, 1]) + / v + / 1000 + / EvTokJmol + * EVAngstromToGPa + ) if cv < 1e-10: gamma.append(0.0) else: @@ -1082,11 +1152,11 @@ class QHA(object): return i + 1 def _set_rcParams(self, plt): - plt.rcParams['backend'] = 'PDF' - plt.rcParams['pdf.fonttype'] = 42 - plt.rcParams['font.family'] = 'serif' - plt.rcParams['axes.labelsize'] = 18 - plt.rcParams['figure.subplot.left'] = 0.25 - plt.rcParams['figure.subplot.bottom'] = 0.15 - plt.rcParams['figure.figsize'] = 4, 6 - plt.rcParams['text.usetex'] = True + plt.rcParams["backend"] = "PDF" + plt.rcParams["pdf.fonttype"] = 42 + plt.rcParams["font.family"] = "serif" + plt.rcParams["axes.labelsize"] = 18 + plt.rcParams["figure.subplot.left"] = 0.25 + plt.rcParams["figure.subplot.bottom"] = 0.15 + plt.rcParams["figure.figsize"] = 4, 6 + plt.rcParams["text.usetex"] = True diff --git a/phonopy/qha/electron.py b/phonopy/qha/electron.py index 2b9abb5e..e0963646 100644 --- a/phonopy/qha/electron.py +++ b/phonopy/qha/electron.py @@ -1,3 +1,4 @@ +"""Calculation of free energy of one-electronic states.""" # Copyright (C) 2018 Atsushi Togo # All rights reserved. # @@ -33,10 +34,12 @@ # POSSIBILITY OF SUCH DAMAGE. import numpy as np + from phonopy.units import Kb def get_free_energy_at_T(tmin, tmax, tstep, eigenvalues, weights, n_electrons): + """Return free energies at given temperatures.""" free_energies = [] efe = ElectronFreeEnergy(eigenvalues, weights, n_electrons) temperatures = np.arange(tmin, tmax + 1e-8, tstep) @@ -46,8 +49,10 @@ def get_free_energy_at_T(tmin, tmax, tstep, eigenvalues, weights, n_electrons): return temperatures, free_energies -class ElectronFreeEnergy(object): - r"""Fixed density-of-states approximation for energy and entropy of electrons +class ElectronFreeEnergy: + r"""Class to calculate free energy of one-electronic states. + + Fixed density-of-states approximation for energy and entropy of electrons. This is supposed to be used for metals, i.e., chemical potential is not in band gap. @@ -89,7 +94,7 @@ class ElectronFreeEnergy(object): """ def __init__(self, eigenvalues, weights, n_electrons): - """ + """Init method. Parameters ---------- @@ -107,10 +112,10 @@ class ElectronFreeEnergy(object): Initial Fermi energy """ - # shape=(kpoints, spin, bands) self._eigenvalues = np.array( - eigenvalues.swapaxes(0, 1), dtype='double', order='C') + eigenvalues.swapaxes(0, 1), dtype="double", order="C" + ) self._weights = weights self._n_electrons = n_electrons @@ -123,12 +128,12 @@ class ElectronFreeEnergy(object): self._T = None self._f = None - self.mu = None - self.entropy = None - self.energy = None + self._mu = None + self._entropy = None + self._energy = None def run(self, T): - """ + """Calculate free energies. Parameters ---------- @@ -136,33 +141,51 @@ class ElectronFreeEnergy(object): Temperature in K """ - if T < 1e-10: self._T = 1e-10 else: self._T = T * Kb - self.mu = self._chemical_potential() - self._f = self._occupation_number(self._eigenvalues, self.mu) - self.entropy = self._entropy() - self.energy = self._energy() + self._mu = self._chemical_potential() + self._f = self._occupation_number(self._eigenvalues, self._mu) + self._entropy = self._get_entropy() + self._energy = self._get_energy() @property def free_energy(self): - return self.energy - self.entropy + """Return free energies.""" + return self._energy - self._entropy - def _entropy(self): + @property + def energy(self): + """Return energies.""" + return self._energy + + @property + def entropy(self): + """Return entropies.""" + return self._entropy + + @property + def mu(self): + """Return chemical potential.""" + return self._mu + + def _get_entropy(self): S = 0 - for f_k, w in zip(self._f.reshape(len(self._weights), -1), - self._weights): + for f_k, w in zip(self._f.reshape(len(self._weights), -1), self._weights): _f = np.extract((f_k > 1e-12) * (f_k < 1 - 1e-12), f_k) S -= (_f * np.log(_f) + (1 - _f) * np.log(1 - _f)).sum() * w return S * self._g * self._T / self._weights.sum() - def _energy(self): + def _get_energy(self): occ_eigvals = self._f * self._eigenvalues - return np.dot( - occ_eigvals.reshape(len(self._weights), -1).sum(axis=1), - self._weights) * self._g / self._weights.sum() + return ( + np.dot( + occ_eigvals.reshape(len(self._weights), -1).sum(axis=1), self._weights + ) + * self._g + / self._weights.sum() + ) def _chemical_potential(self): emin = np.min(self._eigenvalues) @@ -173,7 +196,7 @@ class ElectronFreeEnergy(object): n = self._number_of_electrons(mu) if abs(n - self._n_electrons) < 1e-10: break - elif (n < self._n_electrons): + elif n < self._n_electrons: emin = mu else: emax = mu @@ -183,9 +206,11 @@ class ElectronFreeEnergy(object): def _number_of_electrons(self, mu): eigvals = self._eigenvalues.reshape(len(self._weights), -1) - n = np.dot( - self._occupation_number(eigvals, mu).sum(axis=1), - self._weights) * self._g / self._weights.sum() + n = ( + np.dot(self._occupation_number(eigvals, mu).sum(axis=1), self._weights) + * self._g + / self._weights.sum() + ) return n def _occupation_number(self, e, mu): diff --git a/phonopy/qha/eos.py b/phonopy/qha/eos.py index 9be02e00..983d387d 100644 --- a/phonopy/qha/eos.py +++ b/phonopy/qha/eos.py @@ -1,3 +1,4 @@ +"""Equation of states and fitting routine.""" # Copyright (C) 2012 Atsushi Togo # All rights reserved. # @@ -36,61 +37,74 @@ import numpy as np def get_eos(eos): - # Third-order Birch-Murnaghan EOS + """Return equation of states.""" + def birch_murnaghan(v, *p): - """ + """Return Third-order Birch-Murnaghan EOS. + p[0] = E_0 p[1] = B_0 p[2] = B'_0 p[3] = V_0 + """ return p[0] + 9.0 / 16 * p[3] * p[1] * ( - ((p[3] / v)**(2.0 / 3) - 1)**3 * p[2] + - ((p[3] / v)**(2.0 / 3) - 1)**2 * (6 - 4 * (p[3] / v)**(2.0 / 3))) + ((p[3] / v) ** (2.0 / 3) - 1) ** 3 * p[2] + + ((p[3] / v) ** (2.0 / 3) - 1) ** 2 * (6 - 4 * (p[3] / v) ** (2.0 / 3)) + ) - # Murnaghan EOS def murnaghan(v, *p): - """ + """Return Murnaghan EOS. + p[0] = E_0 p[1] = B_0 p[2] = B'_0 p[3] = V_0 - """ - return (p[0] - + p[1] * v / p[2] *((p[3] / v)**p[2] / (p[2] - 1) + 1) - - p[1] * p[3] / (p[2] - 1)) - # Vinet EOS + """ + return ( + p[0] + + p[1] * v / p[2] * ((p[3] / v) ** p[2] / (p[2] - 1) + 1) + - p[1] * p[3] / (p[2] - 1) + ) + def vinet(v, *p): - """ + """Return Vinet EOS. + p[0] = E_0 p[1] = B_0 p[2] = B'_0 p[3] = V_0 - """ + """ x = (v / p[3]) ** (1.0 / 3) xi = 3.0 / 2 * (p[2] - 1) - return p[0] + (9 * p[1] * p[3] / (xi**2) - * (1 + (xi * (1 - x) - 1) * np.exp(xi * (1 - x)))) + return p[0] + ( + 9 + * p[1] + * p[3] + / (xi ** 2) + * (1 + (xi * (1 - x) - 1) * np.exp(xi * (1 - x))) + ) - if eos == 'murnaghan': + if eos == "murnaghan": return murnaghan - elif eos == 'birch_murnaghan': + elif eos == "birch_murnaghan": return birch_murnaghan else: return vinet def fit_to_eos(volumes, fe, eos): + """Fit volume-energy data to EOS.""" fit = EOSFit(volumes, fe, eos) fit.fit([fe[len(fe) // 2], 1.0, 4.0, volumes[len(volumes) // 2]]) return fit.parameters -class EOSFit(object): - """ +class EOSFit: + """Class to fit volume-energy data to EOS. Attributes ---------- @@ -102,6 +116,7 @@ class EOSFit(object): """ def __init__(self, volume, energy, eos): + """Init method.""" self._energy = np.array(energy) self._volume = np.array(volume) self._eos = eos @@ -109,32 +124,36 @@ class EOSFit(object): self.parameters = None def fit(self, initial_parameters): - import sys + """Fit.""" import logging + import sys import warnings try: - from scipy.optimize import leastsq import scipy + from scipy.optimize import leastsq except ImportError: print("You need to install python-scipy.") sys.exit(1) - warnings.filterwarnings('error') + warnings.filterwarnings("error") def residuals(p, eos, v, e): + """Return residuals.""" return eos(v, *p) - e try: - result = leastsq(residuals, - initial_parameters, - args=(self._eos, self._volume, self._energy), - full_output=1) + result = leastsq( + residuals, + initial_parameters, + args=(self._eos, self._volume, self._energy), + full_output=1, + ) except RuntimeError: - logging.exception('Fitting to EOS failed.') + logging.exception("Fitting to EOS failed.") raise except (RuntimeWarning, scipy.optimize.optimize.OptimizeWarning): - logging.exception('Difficulty in fitting to EOS.') + logging.exception("Difficulty in fitting to EOS.") raise else: self.parameters = result[0] diff --git a/phonopy/spectrum/__init__.py b/phonopy/spectrum/__init__.py index e69de29b..05018e23 100644 --- a/phonopy/spectrum/__init__.py +++ b/phonopy/spectrum/__init__.py @@ -0,0 +1,34 @@ +"""Routines to calculate power spectrum from MD data.""" +# Copyright (C) 2021 Atsushi Togo +# All rights reserved. +# +# This file is part of phonopy. +# +# Redistribution and use in source and binary forms, with or without +# modification, are permitted provided that the following conditions +# are met: +# +# * Redistributions of source code must retain the above copyright +# notice, this list of conditions and the following disclaimer. +# +# * Redistributions in binary form must reproduce the above copyright +# notice, this list of conditions and the following disclaimer in +# the documentation and/or other materials provided with the +# distribution. +# +# * Neither the name of the phonopy project nor the names of its +# contributors may be used to endorse or promote products derived +# from this software without specific prior written permission. +# +# THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS +# "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT +# LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS +# FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE +# COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, +# INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, +# BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; +# LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER +# CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT +# LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN +# ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE +# POSSIBILITY OF SUCH DAMAGE. diff --git a/phonopy/spectrum/dynamic_structure_factor.py b/phonopy/spectrum/dynamic_structure_factor.py index 7329455e..4193e653 100644 --- a/phonopy/spectrum/dynamic_structure_factor.py +++ b/phonopy/spectrum/dynamic_structure_factor.py @@ -1,3 +1,4 @@ +"""Calculate dynamic structure factor at harmonic level.""" # Copyright (C) 2016 Atsushi Togo # All rights reserved. # @@ -32,42 +33,19 @@ # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. +from typing import Union + import numpy as np -from phonopy.units import THzToEv, Kb, AMU, THz -from phonopy.structure.brillouin_zone import get_qpoints_in_Brillouin_zone + +from phonopy.phonon.mesh import IterMesh, Mesh from phonopy.phonon.qpoints import QpointsPhonon from phonopy.phonon.thermal_displacement import ThermalDisplacements +from phonopy.structure.brillouin_zone import get_qpoints_in_Brillouin_zone +from phonopy.units import AMU, Kb, THz, THzToEv -# D. Waasmaier and A. Kirfel, Acta Cryst. A51, 416 (1995) -# f(Q) = \sum_i a_i \exp((-b_i Q^2) + c -# Q is in angstron^-1 -# a1, b1, a2, b2, a3, b3, a4, b4, a5, b5, c -# -# Examples: -# {'Na': [3.148690, 2.594987, 4.073989, 6.046925, -# 0.767888, 0.070139, 0.995612, 14.1226457, -# 0.968249, 0.217037, 0.045300], # 1+ -# 'Cl': [1.061802, 0.144727, 7.139886, 1.171795, -# 6.524271, 19.467656, 2.355626, 60.320301, -# 35.829404, 0.000436, -34.916604], # 1- -# 'Si': [5.275329, 2.631338, 3.191038, 33.730728, -# 1.511514, 0.081119, 1.356849, 86.288640, -# 2.519114, 1.170087, 0.145073]} # neutral -# -# -# Neutron scattering length -# https://www.ncnr.nist.gov/resources/n-lengths/ -# Exmple: {'Na': 3.63, -# 'Cl': 9.5770} - -def atomic_form_factor_WK1995(Q, f_x): - a, b = np.array(f_x[:10]).reshape(-1, 2).T - return (a * np.exp(-b * Q ** 2)).sum() + f_x[10] - - -class DynamicStructureFactor(object): - """Calculate dynamic structure factor +class DynamicStructureFactor: + r"""Calculate dynamic structure factor at harmonic level. Result is given in m^2/J with setting k'/k * N = 1 when b is given in Angstron. @@ -81,6 +59,30 @@ class DynamicStructureFactor(object): dynamic structure factor, but it requires to make ThermalDisplacements keep Q2 values in its instance. + Atomic form factor + ------------------ + D. Waasmaier and A. Kirfel, Acta Cryst. A51, 416 (1995) + f(Q) = \sum_i a_i \exp((-b_i Q^2) + c + Q is in angstron^-1 + a1, b1, a2, b2, a3, b3, a4, b4, a5, b5, c + + Examples: + {'Na': [3.148690, 2.594987, 4.073989, 6.046925, + 0.767888, 0.070139, 0.995612, 14.1226457, + 0.968249, 0.217037, 0.045300], # 1+ + 'Cl': [1.061802, 0.144727, 7.139886, 1.171795, + 6.524271, 19.467656, 2.355626, 60.320301, + 35.829404, 0.000436, -34.916604], # 1- + 'Si': [5.275329, 2.631338, 3.191038, 33.730728, + 1.511514, 0.081119, 1.356849, 86.288640, + 2.519114, 1.170087, 0.145073]} # neutral + + Neutron scattering length + ------------------------- + https://www.ncnr.nist.gov/resources/n-lengths/ + Exmple: {'Na': 3.63, + 'Cl': 9.5770} + Attributes ---------- qpoints: ndarray @@ -94,15 +96,17 @@ class DynamicStructureFactor(object): """ - def __init__(self, - mesh_phonon, - Qpoints, - T, - atomic_form_factor_func=None, - scattering_lengths=None, - freq_min=None, - freq_max=None): - """ + def __init__( + self, + mesh_phonon: Union[Mesh, IterMesh], + Qpoints, + T, + atomic_form_factor_func=None, + scattering_lengths=None, + freq_min=None, + freq_max=None, + ): + """Init method. Parameters ---------- @@ -140,7 +144,6 @@ class DynamicStructureFactor(object): for Debye-Waller factor. """ - self._mesh_phonon = mesh_phonon self._dynamical_matrix = mesh_phonon.dynamical_matrix self._primitive = self._dynamical_matrix.primitive @@ -158,7 +161,7 @@ class DynamicStructureFactor(object): else: self._fmax = freq_max - self._rec_lat = np.linalg.inv(self._primitive.get_cell()) + self._rec_lat = np.linalg.inv(self._primitive.cell) self.qpoints = None self._Gpoints = None self._set_qpoints() # self.qpoints needed in self._set_phonon() @@ -169,16 +172,16 @@ class DynamicStructureFactor(object): self._q_count = 0 self._unit_convertion_factor = 1.0 / (AMU * (2 * np.pi * THz) ** 2) - self.dynamic_structure_factors = np.zeros(self.frequencies.shape, - dtype='double', order='C') + self.dynamic_structure_factors = np.zeros( + self.frequencies.shape, dtype="double", order="C" + ) def __iter__(self): + """Define iterator of calculation over q-points.""" return self - def next(self): - return self.__next__() - def __next__(self): + """Calculate at next q-point.""" if self._q_count == len(self._Qpoints): self._q_count = 0 raise StopIteration @@ -189,6 +192,7 @@ class DynamicStructureFactor(object): return S def run(self): + """Calculate at all q-points.""" for S in self: pass @@ -198,40 +202,42 @@ class DynamicStructureFactor(object): Q_cart = np.dot(self._rec_lat, self._Qpoints[self._q_count]) Q_length = np.linalg.norm(Q_cart) if Q_length < 1e-8: - DW = np.zeros(len(self._primitive.get_number_of_atoms()), - dtype='double') + DW = np.zeros(len(self._primitive.get_number_of_atoms()), dtype="double") else: _, disps = self._get_thermal_displacements(Q_cart) DW = np.exp(-0.5 * (2 * np.pi * Q_length) ** 2 * disps[0]) - S = np.zeros(len(freqs), dtype='double') + S = np.zeros(len(freqs), dtype="double") for i, f in enumerate(freqs): if self._fmin < f: F = self._phonon_structure_factor( - Q_cart, self._Gpoints[self._q_count], DW, f, eigvecs[:, i]) + Q_cart, self._Gpoints[self._q_count], DW, f, eigvecs[:, i] + ) n = 1.0 / (np.exp(f * THzToEv / (Kb * self._T)) - 1) S[i] = abs(F) ** 2 * (n + 1) return S * self._unit_convertion_factor def _set_phonon(self): - qpoints_phonon = QpointsPhonon(self.qpoints, - self._dynamical_matrix, - with_eigenvectors=True) + qpoints_phonon = QpointsPhonon( + self.qpoints, self._dynamical_matrix, with_eigenvectors=True + ) self.frequencies = qpoints_phonon.frequencies self._eigvecs = qpoints_phonon.eigenvectors def _get_thermal_displacements(self, proj_dir): - td = ThermalDisplacements(self._mesh_phonon, - projection_direction=proj_dir, - freq_min=self._fmin, - freq_max=self._fmax) - td.set_temperatures([self._T]) + td = ThermalDisplacements( + self._mesh_phonon, + projection_direction=proj_dir, + freq_min=self._fmin, + freq_max=self._fmax, + ) + td.temperatures = [self._T] td.run() - return td.get_thermal_displacements() + return td.temperatures, td.thermal_displacements def _phonon_structure_factor(self, Q_cart, G, DW, freq, eigvec): - symbols = self._primitive.get_chemical_symbols() - masses = self._primitive.get_masses() - pos = self._primitive.get_scaled_positions() + symbols = self._primitive.symbols + masses = self._primitive.masses + pos = self._primitive.scaled_positions phase = np.exp(-2j * np.pi * np.dot(pos, G)) W = eigvec.reshape(-1, 3) val = 0 @@ -249,6 +255,11 @@ class DynamicStructureFactor(object): def _set_qpoints(self): qpoints = get_qpoints_in_Brillouin_zone(self._rec_lat, self._Qpoints) - self.qpoints = np.array([q[0] for q in qpoints], - dtype='double', order='C') + self.qpoints = np.array([q[0] for q in qpoints], dtype="double", order="C") self._Gpoints = self._Qpoints - self.qpoints + + +def atomic_form_factor_WK1995(Q, f_x): + """Return atomic form factor of WK1995.""" + a, b = np.array(f_x[:10]).reshape(-1, 2).T + return (a * np.exp(-b * Q ** 2)).sum() + f_x[10] diff --git a/phonopy/spectrum/velocity.py b/phonopy/spectrum/velocity.py index 9df32c3f..95302b3d 100644 --- a/phonopy/spectrum/velocity.py +++ b/phonopy/spectrum/velocity.py @@ -1,3 +1,4 @@ +"""Routines to analyze MD velocity data.""" # Copyright (C) 2016 Atsushi Togo # All rights reserved. # @@ -33,44 +34,57 @@ # POSSIBILITY OF SUCH DAMAGE. import sys + import numpy as np + from phonopy.harmonic.dynmat_to_fc import get_commensurate_points -from phonopy.units import AMU, kb_J from phonopy.structure.grid_points import get_qpoints +from phonopy.units import AMU, kb_J -class Velocity(object): - def __init__(self, - lattice=None, # column vectors, in angstrom - positions=None, # fractional coordinates - timestep=None): # in femtosecond +class Velocity: + """Class to calculate atomic velocities from temporal positions.""" + def __init__( + self, + lattice=None, # column vectors, in angstrom + positions=None, # fractional coordinates + timestep=None, # in femtosecond + ): + """Init method.""" self._lattice = lattice self._positions = positions self._timestep = timestep self._velocities = None # in m/s [timestep, atom, 3] def run(self, skip_steps=0): + """Calculate velocities.""" pos = self._positions - diff = pos[(skip_steps + 1):] - pos[skip_steps:-1] + diff = pos[(skip_steps + 1) :] - pos[skip_steps:-1] diff = np.where(diff > 0.5, diff - 1, diff) diff = np.where(diff < -0.5, diff + 1, diff) self._velocities = np.dot(diff, self._lattice.T * 1e5) / self._timestep def get_velocities(self): + """Return velocities.""" return self._velocities def get_timestep(self): + """Return time step.""" return self._timestep -class VelocityQpoints(object): - def __init__(self, - supercell, - primitive, - velocities, # in m/s either real or reciprocal - symmetry=None, - symprec=1e-5): +class VelocityQpoints: + """Class to calculate q-point projected velocity.""" + + def __init__( + self, + supercell, + primitive, + velocities, # in m/s either real or reciprocal + symmetry=None, + ): + """Init method.""" if symmetry is not None: self._point_group_opts = symmetry.get_pointgroup_operations() else: @@ -80,8 +94,7 @@ class VelocityQpoints(object): self._primitive = primitive self._velocities = velocities - (self._shortest_vectors, - self._multiplicity) = primitive.get_smallest_vectors() + (self._shortest_vectors, self._multiplicity) = primitive.get_smallest_vectors() self._qpoints = None self._weights = None @@ -89,34 +102,42 @@ class VelocityQpoints(object): self._velocities_q = None # [timestep, p_atom, qpoitns, 3] def run(self): + """Calculate q-point projected velocities.""" self._velocities_q = self._transform(self._qpoints) def get_velocities(self): + """Return q-point projected velocities.""" return self._velocities_q def set_mesh(self, mesh): + """Set mesh.""" rec_lat = np.linalg.inv(self._primitive.get_cell()) self._qpoints, self._weights = get_qpoints( - mesh, - rec_lat, - is_gamma_center=True, - rotations=self._point_group_opts) + mesh, rec_lat, is_gamma_center=True, rotations=self._point_group_opts + ) def set_qpoints(self, qpoints): - self._weights = np.ones(len(qpoints), dtype='int_') + """Set q-points.""" + self._weights = np.ones(len(qpoints), dtype="int_") self._qpoints = qpoints def set_commensurate_points(self): + """Set commensurate points.""" supercell_matrix = np.rint( - np.linalg.inv(self._primitive.primitive_matrix)).astype('intc') + np.linalg.inv(self._primitive.primitive_matrix) + ).astype("intc") self.set_qpoints(get_commensurate_points(supercell_matrix)) def get_qpoints(self): + """Return irreducible q-points and weights.""" return self._qpoints, self._weights def _transform(self, q): - """ exp(i q.r(i)) v(i)""" + """Calculate projection. + exp(i q.r(i)) v(i) + + """ s2p = self._primitive.s2p_map p2s = self._primitive.p2s_map @@ -124,14 +145,13 @@ class VelocityQpoints(object): v = self._velocities q_array = np.reshape(q, (-1, 3)) - dtype = "c%d" % (np.dtype('double').itemsize * 2) + dtype = "c%d" % (np.dtype("double").itemsize * 2) v_q = np.zeros((v.shape[0], num_p, len(q_array), 3), dtype=dtype) for p_i, s_i in enumerate(p2s): for s_j, s2p_j in enumerate(s2p): if s2p_j == s_i: - for q_i, pf in enumerate( - self._get_phase_factor(p_i, s_j, q_array)): + for q_i, pf in enumerate(self._get_phase_factor(p_i, s_j, q_array)): v_q[:, p_i, q_i, :] += pf * v[:, s_j, :] return v_q @@ -141,11 +161,11 @@ class VelocityQpoints(object): return np.exp(-2j * np.pi * np.dot(q_array, pos.T)).sum(axis=1) / multi -class AutoCorrelation(object): - def __init__(self, - velocities, # in m/s - masses=None, # in AMU - temperature=None): # in K +class AutoCorrelation: + """Class to calculate autocorrelation.""" + + def __init__(self, velocities, masses=None, temperature=None): # in m/s, AMU, K + """Init method.""" self._velocities = velocities self._masses = masses self._temperature = temperature @@ -154,6 +174,7 @@ class AutoCorrelation(object): self._n_elements = 0 def run(self, num_frequency_points, verbose=False): + """Calculate autocorrelation.""" v = self._velocities max_lag = num_frequency_points * 2 n_elem = len(v) - max_lag @@ -161,7 +182,7 @@ class AutoCorrelation(object): if n_elem < 1: return False - vv = np.zeros((max_lag,) + v.shape[1:], dtype=v.dtype, order='C') + vv = np.zeros((max_lag,) + v.shape[1:], dtype=v.dtype, order="C") if np.iscomplexobj(vv): v_c = v.conj() @@ -174,11 +195,9 @@ class AutoCorrelation(object): sys.stdout.write("\r%d%%" % (((i + 1) * 100) // max_lag)) sys.stdout.flush() if np.iscomplexobj(vv): - vv[i - d] = (v[d:(d + n_elem)] * - v_c[i:(i + n_elem)]).sum(axis=0) + vv[i - d] = (v[d : (d + n_elem)] * v_c[i : (i + n_elem)]).sum(axis=0) else: - vv[i - d] = (v[d:(d + n_elem)] * - v[i:(i + n_elem)]).sum(axis=0) + vv[i - d] = (v[d : (d + n_elem)] * v[i : (i + n_elem)]).sum(axis=0) if verbose: sys.stdout.write("\r \n") sys.stdout.flush() @@ -193,7 +212,9 @@ class AutoCorrelation(object): return True def get_autocorrelation(self): + """Return autocorrelation.""" return self._vv def get_number_of_elements(self): + """Return number of elements of autocorrelation array.""" return self._n_elements diff --git a/phonopy/structure/__init__.py b/phonopy/structure/__init__.py index e69de29b..54f85770 100644 --- a/phonopy/structure/__init__.py +++ b/phonopy/structure/__init__.py @@ -0,0 +1,34 @@ +"""Crystal structure routines in direct and reciprocal spaces.""" +# Copyright (C) 2021 Atsushi Togo +# All rights reserved. +# +# This file is part of phonopy. +# +# Redistribution and use in source and binary forms, with or without +# modification, are permitted provided that the following conditions +# are met: +# +# * Redistributions of source code must retain the above copyright +# notice, this list of conditions and the following disclaimer. +# +# * Redistributions in binary form must reproduce the above copyright +# notice, this list of conditions and the following disclaimer in +# the documentation and/or other materials provided with the +# distribution. +# +# * Neither the name of the phonopy project nor the names of its +# contributors may be used to endorse or promote products derived +# from this software without specific prior written permission. +# +# THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS +# "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT +# LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS +# FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE +# COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, +# INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, +# BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; +# LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER +# CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT +# LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN +# ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE +# POSSIBILITY OF SUCH DAMAGE. diff --git a/phonopy/structure/atoms.py b/phonopy/structure/atoms.py index 5e25f8a4..d4e69625 100644 --- a/phonopy/structure/atoms.py +++ b/phonopy/structure/atoms.py @@ -1,3 +1,4 @@ +"""PhonopyAtoms class and routines related to atoms.""" # -*- coding: utf-8 -*- # Copyright (C) 2011 Atsushi Togo # All rights reserved. @@ -34,48 +35,88 @@ # POSSIBILITY OF SUCH DAMAGE. import warnings +from typing import Optional + import numpy as np def Atoms(*args, **kwargs): - warnings.warn("phonopy.atoms.Atoms is deprecated. Please use " - "PhonopyAtoms instead of Atoms.", DeprecationWarning) + """Atoms class that is same as PhonopyAtoms class. + + This exists backward compatibility. + + """ + warnings.warn( + "phonopy.atoms.Atoms is deprecated. Please use " + "PhonopyAtoms instead of Atoms.", + DeprecationWarning, + ) return PhonopyAtoms(*args, **kwargs) -class _Atoms(object): - """A class compatible with the ASE Atoms class. +class PhonopyAtoms: + """Class to represent crystal structure. - Only the necessary stuffs to phonopy are implemented. The data - structure of magnetic moments is incompatible. + Originally this aimed to be compatible ASE Atoms class, but now not. """ - def __init__(self, - symbols=None, - positions=None, - numbers=None, - masses=None, - magmoms=None, - scaled_positions=None, - cell=None, - pbc=None): - # cell and positions + def __init__( + self, + symbols=None, + numbers=None, + masses=None, + magmoms=None, + scaled_positions=None, + positions=None, + cell=None, + atoms: Optional["PhonopyAtoms"] = None, + pbc=True, + ): # pbc is dummy argument, and never used. + """Init method.""" + if atoms: + magmoms = None + self._set_parameters( + numbers=atoms.numbers, + masses=atoms.masses, + magmoms=magmoms, + scaled_positions=atoms.scaled_positions, + cell=atoms.cell, + pbc=True, + ) + else: + self._set_parameters( + symbols=symbols, + numbers=numbers, + masses=masses, + magmoms=magmoms, + scaled_positions=scaled_positions, + positions=positions, + cell=cell, + pbc=True, + ) + + def _set_parameters( + self, + symbols=None, + numbers=None, + masses=None, + magmoms=None, + scaled_positions=None, + positions=None, + cell=None, + atoms: Optional["PhonopyAtoms"] = None, + pbc=True, + ): self._cell = None self._scaled_positions = None - self._set_cell_and_positions(cell, - positions=positions, - scaled_positions=scaled_positions) - - # Atom symbols + self._set_cell_and_positions( + cell, positions=positions, scaled_positions=scaled_positions + ) self._symbols = symbols - - # Atomic numbers self._numbers = None if numbers is not None: - self._numbers = np.array(numbers, dtype='intc') - - # masses + self._numbers = np.array(numbers, dtype="intc") self._masses = None self._set_masses(masses) @@ -96,75 +137,230 @@ class _Atoms(object): self._check() def __len__(self): + """Return number of atoms.""" return len(self.numbers) - def set_cell(self, cell): + @property + def cell(self): + """Setter and getter of basis vectors. For getter, copy is returned.""" + return self._cell.copy() + + @cell.setter + def cell(self, cell): self._set_cell(cell) self._check() - def get_cell(self): - return self._cell.copy() + def set_cell(self, cell): + """Set basis vectors.""" + warnings.warn( + "PhonopyAtoms.set_cell() is deprecated. Use cell attribute instead.", + DeprecationWarning, + ) + self.cell = cell - def set_positions(self, cart_positions): - self._set_positions(cart_positions) + def get_cell(self): + """Return copy of basis vectors.""" + warnings.warn( + "PhonopyAtoms.get_cell() is deprecated. Use cell attribute instead.", + DeprecationWarning, + ) + return self.cell + + @property + def positions(self): + """Setter and getter of positions in Cartesian coordinates.""" + return np.dot(self._scaled_positions, self._cell) + + @positions.setter + def positions(self, positions): + self._set_positions(positions) self._check() def get_positions(self): - return np.dot(self._scaled_positions, self._cell) + """Return positions in Cartesian coordinates.""" + warnings.warn( + "PhonopyAtoms.get_positions() is deprecated. " + "Use positions attribute instead.", + DeprecationWarning, + ) + return self.positions - def set_scaled_positions(self, scaled_positions): + def set_positions(self, positions): + """Set positions in Cartesian coordinates.""" + warnings.warn( + "PhonopyAtoms.set_positions() is deprecated. " + "Use positions attribute instead.", + DeprecationWarning, + ) + self.positions = positions + + @property + def scaled_positions(self): + """Setter and getter of scaled positions. For getter, copy is returned.""" + return self._scaled_positions.copy() + + @scaled_positions.setter + def scaled_positions(self, scaled_positions): self._set_scaled_positions(scaled_positions) self._check() def get_scaled_positions(self): - return self._scaled_positions.copy() + """Return scaled positions.""" + warnings.warn( + "PhonopyAtoms.get_scaled_positions() is deprecated. " + "Use scaled_positions attribute instead.", + DeprecationWarning, + ) + return self.scaled_positions - def set_masses(self, masses): - self._set_masses(masses) - self._check() + def set_scaled_positions(self, scaled_positions): + """Set scaled positions.""" + warnings.warn( + "PhonopyAtoms.set_scaled_positions() is deprecated. " + "Use scaled_positions attribute instead.", + DeprecationWarning, + ) + self.scaled_positions = scaled_positions - def get_masses(self): - if self._masses is None: - return None - else: - return self._masses.copy() + @property + def symbols(self): + """Setter and getter of chemical symbols.""" + return self._symbols[:] - def set_magnetic_moments(self, magmoms): - self._set_magnetic_moments(magmoms) - self._check() - - def get_magnetic_moments(self): - if self._magmoms is None: - return None - else: - return self._magmoms.copy() - - def set_chemical_symbols(self, symbols): + @symbols.setter + def symbols(self, symbols): self._symbols = symbols self._check() self._symbols_to_numbers() self._symbols_to_masses() def get_chemical_symbols(self): - return self._symbols[:] + """Return chemical symbols.""" + warnings.warn( + "PhonopyAtoms.get_chemical_symbols() is deprecated. " + "Use symbols attribute instead.", + DeprecationWarning, + ) + return self.symbols - def get_number_of_atoms(self): - return len(self) + def set_chemical_symbols(self, symbols): + """Set chemical symbols.""" + warnings.warn( + "PhonopyAtoms.set_chemical_symbols() is deprecated. " + "Use symbols attribute instead.", + DeprecationWarning, + ) + self.symbols = symbols - def set_atomic_numbers(self, number): - self.number = number + @property + def numbers(self): + """Setter and getter of atomic numbers. For getter, copy is returned.""" + return self._numbers.copy() + + @numbers.setter + def numbers(self, numbers): + self._numbers = numbers self._check() self._numbers_to_symbols() self._symbols_to_masses() def get_atomic_numbers(self): - return self._numbers.copy() + """Return atomic numbers.""" + warnings.warn( + "PhonopyAtoms.get_atomic_numbers() is deprecated. " + "Use numbers attribute instead.", + DeprecationWarning, + ) + return self.numbers - def get_volume(self): + def set_atomic_numbers(self, numbers): + """Set atomic numbers.""" + warnings.warn( + "PhonopyAtoms.set_atomic_numbers() is deprecated. " + "Use numbers attribute instead.", + DeprecationWarning, + ) + self.numbers = numbers + + @property + def masses(self): + """Setter and getter of atomic masses. For getter copy is returned.""" + if self._masses is None: + return None + else: + return self._masses.copy() + + @masses.setter + def masses(self, masses): + self._set_masses(masses) + self._check() + + def get_masses(self): + """Return atomic masses.""" + warnings.warn( + "PhonopyAtoms.get_masses() is deprecated. Use masses attribute instead.", + DeprecationWarning, + ) + return self.masses + + def set_masses(self, masses): + """Set atomic masses.""" + warnings.warn( + "PhonopyAtoms.set_masses() is deprecated. Use masses attribute instead.", + DeprecationWarning, + ) + self.masses = masses + + @property + def magnetic_moments(self): + """Setter and getter of magnetic moments. For getter, copy is returned.""" + if self._magmoms is None: + return None + else: + return self._magmoms.copy() + + @magnetic_moments.setter + def magnetic_moments(self, magmoms): + self._set_magnetic_moments(magmoms) + self._check() + + def get_magnetic_moments(self): + """Return magnetic moments.""" + warnings.warn( + "PhonopyAtoms.get_magnetic_moments() is deprecated. " + "Use magnetic_moments attribute instead.", + DeprecationWarning, + ) + return self.magnetic_moments + + def set_magnetic_moments(self, magmoms): + """Set magnetic moments.""" + warnings.warn( + "PhonopyAtoms.set_magnetic_moments() is deprecated. " + "Use magnetic_moments attribute instead.", + DeprecationWarning, + ) + self.magnetic_moments = magmoms + + @property + def volume(self): + """Return cell volume.""" return np.linalg.det(self._cell) + def get_volume(self): + """Return cell volume.""" + warnings.warn( + "PhonopyAtoms.get_volume() is deprecated. " "Use volume attribute instead.", + DeprecationWarning, + ) + return self.volume + + def get_number_of_atoms(self): + """Return number of atoms.""" + return len(self) + def _set_cell(self, cell): - _cell = np.array(cell, dtype='double', order='C') + _cell = np.array(cell, dtype="double", order="C") if _cell.shape == (3, 3): self._cell = _cell else: @@ -172,29 +368,25 @@ class _Atoms(object): def _set_positions(self, cart_positions): self._scaled_positions = np.array( - np.dot(cart_positions, np.linalg.inv(self._cell)), - dtype='double', order='C') + np.dot(cart_positions, np.linalg.inv(self._cell)), dtype="double", order="C" + ) def _set_scaled_positions(self, scaled_positions): - self._scaled_positions = np.array(scaled_positions, - dtype='double', order='C') + self._scaled_positions = np.array(scaled_positions, dtype="double", order="C") def _set_masses(self, masses): if masses is None: self._masses = None else: - self._masses = np.array(masses, dtype='double') + self._masses = np.array(masses, dtype="double") def _set_magnetic_moments(self, magmoms): if magmoms is None: self._magmoms = None else: - self._magmoms = np.array(magmoms, dtype='double') + self._magmoms = np.array(magmoms, dtype="double") - def _set_cell_and_positions(self, - cell, - positions=None, - scaled_positions=None): + def _set_cell_and_positions(self, cell, positions=None, scaled_positions=None): self._set_cell(cell) if positions is not None: self._set_positions(positions) @@ -205,170 +397,88 @@ class _Atoms(object): self._symbols = [atom_data[n][1] for n in self._numbers] def _symbols_to_numbers(self): - self._numbers = np.array( - [symbol_map[s] for s in self._symbols], dtype='intc') + self._numbers = np.array([symbol_map[s] for s in self._symbols], dtype="intc") def _symbols_to_masses(self): masses = [atom_data[symbol_map[s]][3] for s in self._symbols] if None in masses: self._masses = None else: - self._masses = np.array(masses, dtype='double') + self._masses = np.array(masses, dtype="double") def _check(self): if self._cell is None: - raise RuntimeError('cell is not set.') + raise RuntimeError("cell is not set.") if self._scaled_positions is None: - raise RuntimeError('scaled_positions (positions) is not set.') + raise RuntimeError("scaled_positions (positions) is not set.") if self._numbers is None: - raise RuntimeError('numbers is not set.') + raise RuntimeError("numbers is not set.") if len(self._numbers) != len(self._scaled_positions): - raise RuntimeError('len(numbers) != len(scaled_positions).') + raise RuntimeError("len(numbers) != len(scaled_positions).") if len(self._numbers) != len(self._symbols): - raise RuntimeError('len(numbers) != len(symbols).') + raise RuntimeError("len(numbers) != len(symbols).") if self._masses is not None: if len(self._numbers) != len(self._masses): - raise RuntimeError('len(numbers) != len(masses).') + raise RuntimeError("len(numbers) != len(masses).") if self._magmoms is not None: if len(self._numbers) != len(self._magmoms): - raise RuntimeError('len(numbers) != len(magmoms).') - - -class PhonopyAtoms(_Atoms): - def __init__(self, - symbols=None, - numbers=None, - masses=None, - magmoms=None, - scaled_positions=None, - positions=None, - cell=None, - atoms=None, - pbc=True): # pbc is dummy argument, and never used. - if atoms: - try: # This is for ASE Atoms class compatibility (not guranteed) - magmoms = atoms.get_magnetic_moments() - except RuntimeError: - magmoms = None - _Atoms.__init__(self, - numbers=atoms.get_atomic_numbers(), - masses=atoms.get_masses(), - magmoms=magmoms, - scaled_positions=atoms.get_scaled_positions(), - cell=atoms.get_cell(), - pbc=True) - else: - _Atoms.__init__(self, - symbols=symbols, - numbers=numbers, - masses=masses, - magmoms=magmoms, - scaled_positions=scaled_positions, - positions=positions, - cell=cell, - pbc=True) - - @property - def cell(self): - return self.get_cell() - - @cell.setter - def cell(self, cell): - self.set_cell(cell) - - @property - def positions(self): - return self.get_positions() - - @positions.setter - def positions(self, positions): - self.set_positions(positions) - - @property - def scaled_positions(self): - return self.get_scaled_positions() - - @scaled_positions.setter - def scaled_positions(self, scaled_positions): - self.set_scaled_positions(scaled_positions) - - @property - def symbols(self): - return self.get_chemical_symbols() - - @symbols.setter - def symbols(self, symbols): - self.set_chemical_symbols(symbols) - - @property - def numbers(self): - return self.get_atomic_numbers() - - @numbers.setter - def numbers(self, numbers): - self.set_atomic_numbers(numbers) - - @property - def masses(self): - return self.get_masses() - - @masses.setter - def masses(self, masses): - self.set_masses(masses) - - @property - def magnetic_moments(self): - return self.get_magnetic_moments() - - @magnetic_moments.setter - def magnetic_moments(self, magmoms): - self.set_magnetic_moments(magmoms) - - @property - def volume(self): - return self.get_volume() + raise RuntimeError("len(numbers) != len(magmoms).") def copy(self): - return PhonopyAtoms(cell=self._cell, - scaled_positions=self._scaled_positions, - masses=self._masses, - magmoms=self._magmoms, - symbols=self._symbols, - pbc=True) + """Return copy of itself.""" + return PhonopyAtoms( + cell=self._cell, + scaled_positions=self._scaled_positions, + masses=self._masses, + magmoms=self._magmoms, + symbols=self._symbols, + pbc=True, + ) def totuple(self): + """Return (cell, scaled_position, numbers). + + If magmams is set, (cell, scaled_position, numbers, magmoms) is returned. + + """ if self._magmoms is None: return (self._cell, self._scaled_positions, self._numbers) else: - return (self._cell, self._scaled_positions, self._numbers, - self._magmoms) + return (self._cell, self._scaled_positions, self._numbers, self._magmoms) def to_tuple(self): + """Return (cell, scaled_position, numbers). + + If magmams is set, (cell, scaled_position, numbers, magmoms) is returned. + + """ warnings.warn( - "PhonopyAtoms.to_tuple is deprecated. Please use " - "PhonopyAtoms.totuple instead.", DeprecationWarning) + "PhonopyAtoms.to_tuple() is deprecated. Use totuple() instead.", + DeprecationWarning, + ) return self.totuple() def get_yaml_lines(self): + """Return list of text lines of crystal structure in yaml.""" lines = ["lattice:"] - for v, a in zip(self._cell, ('a', 'b', 'c')): - lines.append("- [ %21.15f, %21.15f, %21.15f ] # %s" % - (v[0], v[1], v[2], a)) + for v, a in zip(self._cell, ("a", "b", "c")): + lines.append("- [ %21.15f, %21.15f, %21.15f ] # %s" % (v[0], v[1], v[2], a)) lines.append("points:") if self._masses is None: masses = [None] * len(self._symbols) else: masses = self._masses for i, (s, v, m) in enumerate( - zip(self._symbols, self._scaled_positions, masses)): + zip(self._symbols, self._scaled_positions, masses) + ): lines.append("- symbol: %-2s # %d" % (s, i + 1)) - lines.append(" coordinates: [ %18.15f, %18.15f, %18.15f ]" % - tuple(v)) + lines.append(" coordinates: [ %18.15f, %18.15f, %18.15f ]" % tuple(v)) if m is not None: lines.append(" mass: %f" % m) return lines def __str__(self): + """Return text lines of crystal structure in yaml.""" return "\n".join(self.get_yaml_lines()) @@ -629,179 +739,358 @@ symbol_map = { # K. J. R. Rosman and P. D. P. Taylor (2003). # "Atomic weights of the elements. Review 2000 (IUPAC Technical Report)" isotope_data = { - 'H': [[1, 1.0078250319, 0.999885], [2, 2.0141017779, 0.000115]], - 'He': [[3, 3.0160293094, 0.00000134], [4, 4.0026032497, 0.99999866]], - 'Li': [[6, 6.0151223, 0.0759], [7, 7.0160041, 0.9241]], - 'Be': [[9, 9.0121822, 1.0000]], - 'B': [[10, 10.0129371, 0.199], [11, 11.0093055, 0.801]], - 'C': [[12, 12, 0.9893], [13, 13.003354838, 0.0107]], - 'N': [[14, 14.0030740074, 0.99636], [15, 15.000108973, 0.00364]], - 'O': [[16, 15.9949146223, 0.99757], [17, 16.99913150, 0.00038], - [18, 17.9991604, 0.00205]], - 'F': [[19, 18.99840320, 1.0000]], - 'Ne': [[20, 19.992440176, 0.9048], [21, 20.99384674, 0.0027], - [22, 21.99138550, 0.0925]], - 'Na': [[23, 22.98976966, 1.0000]], - 'Mg': [[24, 23.98504187, 0.7899], [25, 24.98583700, 0.1000], - [26, 25.98259300, 0.1101]], - 'Al': [[27, 26.98153841, 1.0000]], - 'Si': [[28, 27.97692649, 0.92223], [29, 28.97649468, 0.04685], - [30, 29.97377018, 0.03092]], - 'P': [[31, 30.97376149, 1.0000]], - 'S': [[32, 31.97207073, 0.9499], [33, 32.97145854, 0.0075], - [34, 33.96786687, 0.0425], [36, 35.96708088, 0.0001]], - 'Cl': [[35, 34.96885271, 0.7576], [37, 36.96590260, 0.2424]], - 'Ar': [[36, 35.96754626, 0.003365], [38, 37.9627322, 0.000632], - [40, 39.962383124, 0.996003]], - 'K': [[39, 38.96370, 0.932581], [40, 39.96399867, 0.000117], - [41, 40.96182597, 0.067302]], - 'Ca': [[40, 39.9625912, 0.96941], [42, 41.9586183, 0.00647], - [43, 42.9587668, 0.00135], [44, 43.9554811, 0.02086], - [46, 45.9536927, 0.00004], [48, 47.952533, 0.00187]], - 'Sc': [[45, 44.9559102, 1.0000]], - 'Ti': [[46, 45.9526295, 0.0825], [47, 46.9517637, 0.0744], - [48, 47.9479470, 0.7372], [49, 48.9478707, 0.0541], - [50, 49.9447920, 0.0518]], - 'V': [[50, 49.9471627, 0.00250], [51, 50.9439635, 0.99750]], - 'Cr': [[50, 49.9460495, 0.04345], [52, 51.9405115, 0.83789], - [53, 52.9406534, 0.09501], [54, 53.9388846, 0.02365]], - 'Mn': [[55, 54.9380493, 1.0000]], - 'Fe': [[54, 53.9396147, 0.05845], [56, 55.9349418, 0.91754], - [57, 56.9353983, 0.02119], [58, 57.9332801, 0.00282]], - 'Co': [[59, 58.9331999, 1.0000]], - 'Ni': [[58, 57.9353477, 0.680769], [60, 59.9307903, 0.262231], - [61, 60.9310601, 0.011399], [62, 61.9283484, 0.036345], - [64, 63.9279692, 0.009256]], - 'Cu': [[63, 62.9296007, 0.6915], [65, 64.9277938, 0.3085]], - 'Zn': [[64, 63.9291461, 0.48268], [66, 65.9260364, 0.27975], - [67, 66.9271305, 0.04102], [68, 67.9248473, 0.19024], - [70, 69.925325, 0.00631]], - 'Ga': [[69, 68.925581, 0.60108], [71, 70.9247073, 0.39892]], - 'Ge': [[70, 69.9242500, 0.2038], [72, 71.9220763, 0.2731], - [73, 72.9234595, 0.0776], [74, 73.9211784, 0.3672], - [76, 75.921402, 0.0783]], - 'As': [[75, 74.9215966, 1.0000]], - 'Se': [[74, 73.9224767, 0.0089], [76, 75.9192143, 0.0937], - [77, 76.9199148, 0.0763], [78, 77.9173097, 0.2377], - [80, 79.9165221, 0.4961], [82, 81.9167003, 0.0873]], - 'Br': [[79, 78.9183379, 0.5069], [81, 80.916291, 0.4931]], - 'Kr': [[78, 77.920388, 0.00355], [80, 79.916379, 0.02286], 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135.907140, 0.00185], + [138, 137.905986, 0.00251], + [140, 139.905435, 0.88450], + [142, 141.909241, 0.11114], + ], + "Pr": [[141, 140.907648, 1.0000]], + "Nd": [ + [142, 141.907719, 0.272], + [143, 142.909810, 0.122], + [144, 143.910083, 0.238], + [145, 144.912569, 0.083], + [146, 145.913113, 0.172], + [148, 147.916889, 0.057], + [150, 149.920887, 0.056], + ], + "Pm": None, + "Sm": [ + [144, 143.911996, 0.0307], + [147, 146.914894, 0.1499], + [148, 147.914818, 0.1124], + [149, 148.917180, 0.1382], + [150, 149.917272, 0.0738], + [152, 151.919729, 0.2675], + [154, 153.922206, 0.2275], + ], + "Eu": [[151, 150.919846, 0.4781], [153, 152.921227, 0.5219]], + "Gd": [ + [152, 151.919789, 0.0020], + [154, 153.920862, 0.0218], + [155, 154.922619, 0.1480], + [156, 155.922120, 0.2047], + [157, 156.923957, 0.1565], + [158, 157.924101, 0.2484], + [160, 159.927051, 0.2186], + ], + "Tb": [[159, 158.925343, 1.0000]], + "Dy": [ + [156, 155.924278, 0.00056], + [158, 157.924405, 0.00095], + [160, 159.925194, 0.02329], + [161, 160.926930, 0.18889], + [162, 161.926795, 0.25475], + [163, 162.928728, 0.24896], + [164, 163.929171, 0.28260], + ], + "Ho": [[165, 164.930319, 1.0000]], + "Er": [ + [162, 161.928775, 0.00139], + [164, 163.929197, 0.01601], + [166, 165.930290, 0.33503], + [167, 166.932046, 0.22869], + [168, 167.932368, 0.26978], + [170, 169.935461, 0.14910], + ], + "Tm": [[169, 168.934211, 1.0000]], + "Yb": [ + [168, 167.933895, 0.0013], + [170, 169.934759, 0.0304], + [171, 170.936323, 0.1428], + [172, 171.936378, 0.2183], + [173, 172.938207, 0.1613], + [174, 173.938858, 0.3183], + [176, 175.942569, 0.1276], + ], + "Lu": [[175, 174.9407682, 0.9741], [176, 175.9426827, 0.0259]], + "Hf": [ + [174, 173.940042, 0.0016], + [176, 175.941403, 0.0526], + [177, 176.9432204, 0.1860], + [178, 177.9436981, 0.2728], + [179, 178.9458154, 0.1362], + [180, 179.9465488, 0.3508], + ], + "Ta": [[180, 179.947466, 0.00012], [181, 180.947996, 0.99988]], + "W": [ + [180, 179.946706, 0.0012], + [182, 181.948205, 0.2650], + [183, 182.9502242, 0.1431], + [184, 183.9509323, 0.3064], + [186, 185.95436, 0.2843], + ], + "Re": [[185, 184.952955, 0.3740], [187, 186.9557505, 0.6260]], + "Os": [ + [184, 183.952491, 0.0002], + [186, 185.953838, 0.0159], + [187, 186.9557476, 0.0196], + [188, 187.9558357, 0.1324], + [189, 188.958145, 0.1615], + [190, 189.958445, 0.2626], + [192, 191.961479, 0.4078], + ], + "Ir": [[191, 190.960591, 0.373], [193, 192.962923, 0.627]], + "Pt": [ + [190, 189.959930, 0.00014], + [192, 191.961035, 0.00782], + [194, 193.962663, 0.32967], + [195, 194.964774, 0.33832], + [196, 195.964934, 0.25242], + [198, 197.967875, 0.07163], + ], + "Au": [[197, 196.966551, 1.0000]], + "Hg": [ + [196, 195.965814, 0.0015], + [198, 197.966752, 0.0997], + [199, 198.968262, 0.1687], + [200, 199.968309, 0.2310], + [201, 200.970285, 0.1318], + [202, 201.970625, 0.2986], + [204, 203.973475, 0.0687], + ], + "Tl": [[203, 202.972329, 0.2952], [205, 204.974412, 0.7048]], + "Pb": [ + [204, 203.973028, 0.014], + [206, 205.974449, 0.241], + [207, 206.975880, 0.221], + [208, 207.976636, 0.524], + ], + "Bi": [[209, 208.980384, 1.0000]], + "Po": None, + "At": None, + "Rn": None, + "Fr": None, + "Ra": None, + "Ac": None, + "Th": [[232, 232.0380495, 1.0000]], + "Pa": [[231, 231.03588, 1.0000]], + "U": [ + [234, 234.0409447, 0.000054], + [235, 235.0439222, 0.007204], + [238, 238.0507835, 0.992742], + ], } diff --git a/phonopy/structure/brillouin_zone.py b/phonopy/structure/brillouin_zone.py index 55af3d90..c75ab8c8 100644 --- a/phonopy/structure/brillouin_zone.py +++ b/phonopy/structure/brillouin_zone.py @@ -1,3 +1,4 @@ +"""Use first Brillouin zone (Wigner–Seitz cell) to locate q-points.""" # Copyright (C) 2013 Atsushi Togo # All rights reserved. # @@ -33,9 +34,11 @@ # POSSIBILITY OF SUCH DAMAGE. import numpy as np + from phonopy.structure.cells import get_reduced_bases -search_space = np.array([ +search_space = np.array( + [ [0, 0, 0], [0, 0, 1], [0, 1, -1], @@ -62,23 +65,27 @@ search_space = np.array([ [0, -1, -1], [0, -1, 0], [0, -1, 1], - [0, 0, -1]], dtype='intc') + [0, 0, -1], + ], + dtype="intc", +) -def get_qpoints_in_Brillouin_zone(reciprocal_lattice, - qpoints, - only_unique=False, - tolerance=0.01): +def get_qpoints_in_Brillouin_zone( + reciprocal_lattice, qpoints, only_unique=False, tolerance=0.01 +): + """Move qpoints to first Brillouin zone by lattice translation.""" bz = BrillouinZone(reciprocal_lattice) bz.run(qpoints) if only_unique: - return np.array([pts[0] for pts in bz.shortest_qpoints], - dtype='double', order='C') + return np.array( + [pts[0] for pts in bz.shortest_qpoints], dtype="double", order="C" + ) else: return bz.shortest_qpoints -class BrillouinZone(object): +class BrillouinZone: """Move qpoints to first Brillouin zone by lattice translation. Attributes @@ -92,7 +99,7 @@ class BrillouinZone(object): """ def __init__(self, reciprocal_lattice, tolerance=0.01): - """ + """Init method. Parameters ---------- @@ -104,25 +111,24 @@ class BrillouinZone(object): Default = 0.01 """ - self._reciprocal_lattice = np.array(reciprocal_lattice) - self._tolerance = min( - np.sum(reciprocal_lattice ** 2, axis=0)) * tolerance + self._tolerance = min(np.sum(reciprocal_lattice ** 2, axis=0)) * tolerance self._reduced_bases = get_reduced_bases(reciprocal_lattice.T) - self._tmat = np.dot(np.linalg.inv(self._reciprocal_lattice), - self._reduced_bases.T) + self._tmat = np.dot( + np.linalg.inv(self._reciprocal_lattice), self._reduced_bases.T + ) self._tmat_inv = np.linalg.inv(self._tmat) self.shortest_qpoints = None def run(self, qpoints): + """Find q-points inside Wigner–Seitz cell.""" reduced_qpoints = np.dot(qpoints, self._tmat_inv.T) reduced_qpoints -= np.rint(reduced_qpoints) self.shortest_qpoints = [] for q in reduced_qpoints: - distances = (np.dot(q + search_space, - self._reduced_bases) ** 2).sum(axis=1) + distances = (np.dot(q + search_space, self._reduced_bases) ** 2).sum(axis=1) min_dist = min(distances) - shortest_indices = np.where( - distances < min_dist + self._tolerance)[0] + shortest_indices = np.where(distances < min_dist + self._tolerance)[0] self.shortest_qpoints.append( - np.dot(search_space[shortest_indices] + q, self._tmat.T)) + np.dot(search_space[shortest_indices] + q, self._tmat.T) + ) diff --git a/phonopy/structure/cells.py b/phonopy/structure/cells.py index f283bfed..e8e7f847 100644 --- a/phonopy/structure/cells.py +++ b/phonopy/structure/cells.py @@ -34,32 +34,37 @@ # POSSIBILITY OF SUCH DAMAGE. import warnings -import numpy as np from distutils.version import StrictVersion + +import numpy as np import spglib + from phonopy.structure.atoms import PhonopyAtoms from phonopy.structure.snf import SNF3x3 def get_supercell(unitcell, supercell_matrix, is_old_style=True, symprec=1e-5): """Create supercell.""" - return Supercell(unitcell, - supercell_matrix, - is_old_style=is_old_style, - symprec=symprec) + return Supercell( + unitcell, supercell_matrix, is_old_style=is_old_style, symprec=symprec + ) -def get_primitive(supercell, - primitive_frame, - symprec=1e-5, - store_dense_svecs=False, - positions_to_reorder=None): +def get_primitive( + supercell, + primitive_frame, + symprec=1e-5, + store_dense_svecs=False, + positions_to_reorder=None, +): """Create primitive cell.""" - return Primitive(supercell, - primitive_frame, - symprec=symprec, - store_dense_svecs=store_dense_svecs, - positions_to_reorder=positions_to_reorder) + return Primitive( + supercell, + primitive_frame, + symprec=symprec, + store_dense_svecs=store_dense_svecs, + positions_to_reorder=positions_to_reorder, + ) def print_cell(cell, mapping=None, stars=None): @@ -79,8 +84,7 @@ def print_cell(cell, mapping=None, stars=None): if i in stars: num = "*" num += "%d" % (i + 1) - line = ("%5s %-2s%18.14f%18.14f%18.14f" % - (num, symbols[i], v[0], v[1], v[2])) + line = "%5s %-2s%18.14f%18.14f%18.14f" % (num, symbols[i], v[0], v[1], v[2]) if masses is not None: line += " %7.3f" % masses[i] if magmoms is not None: @@ -126,11 +130,7 @@ class Supercell(PhonopyAtoms): """ - def __init__(self, - unitcell, - supercell_matrix, - is_old_style=True, - symprec=1e-5): + def __init__(self, unitcell, supercell_matrix, is_old_style=True, symprec=1e-5): """Init method. Note @@ -174,7 +174,7 @@ class Supercell(PhonopyAtoms): self._s2u_map = None self._u2s_map = None self._u2u_map = None - self._supercell_matrix = np.array(supercell_matrix, dtype='intc') + self._supercell_matrix = np.array(supercell_matrix, dtype="intc") self._create_supercell(unitcell, symprec) @property @@ -192,9 +192,11 @@ class Supercell(PhonopyAtoms): def get_supercell_matrix(self): """Return supercell_matrix.""" - warnings.warn("Supercell.get_supercell_matrix() is deprecated." - "Use Supercell.supercell_matrix attribute.", - DeprecationWarning) + warnings.warn( + "Supercell.get_supercell_matrix() is deprecated." + "Use Supercell.supercell_matrix attribute.", + DeprecationWarning, + ) return self.supercell_matrix @property @@ -217,7 +219,8 @@ class Supercell(PhonopyAtoms): warnings.warn( "Supercell.get_supercell_to_unitcell_map() is deprecated." "Use Supercell.s2u_map attribute.", - DeprecationWarning) + DeprecationWarning, + ) return self.s2u_map @property @@ -240,7 +243,8 @@ class Supercell(PhonopyAtoms): warnings.warn( "Supercell.get_unitcell_to_supercell_map() is deprecated." "Use Supercell.u2s_map attribute.", - DeprecationWarning) + DeprecationWarning, + ) return self.u2s_map @property @@ -261,7 +265,8 @@ class Supercell(PhonopyAtoms): warnings.warn( "Supercell.get_unitcell_to_unitcell_map() is deprecated." "Use Supercell.u2s_map attribute.", - DeprecationWarning) + DeprecationWarning, + ) return self.u2u_map def _create_supercell(self, unitcell, symprec): @@ -271,9 +276,13 @@ class Supercell(PhonopyAtoms): P = None multi = self._get_surrounding_frame(mat) # trim_fram is to trim overlapping atoms. - trim_frame = np.array([mat[0] / float(multi[0]), - mat[1] / float(multi[1]), - mat[2] / float(multi[2])]) + trim_frame = np.array( + [ + mat[0] / float(multi[0]), + mat[1] / float(multi[1]), + mat[2] / float(multi[2]), + ] + ) else: # In the new style, it is unnecessary to trim atoms, if (np.diag(np.diagonal(mat)) != mat).any(): @@ -287,31 +296,33 @@ class Supercell(PhonopyAtoms): trim_frame = np.eye(3) sur_cell, u2sur_map = self._get_simple_supercell(unitcell, multi, P) - supercell, sur2s_map, mapping_table = _trim_cell(trim_frame, - sur_cell, - symprec=symprec) + supercell, sur2s_map, mapping_table = _trim_cell( + trim_frame, sur_cell, symprec=symprec + ) num_satom = len(supercell) num_uatom = len(unitcell) N = num_satom // num_uatom if N != determinant(self._supercell_matrix): print("Supercell creation failed.") - print("Probably some atoms are overwrapped. " - "The mapping table is given below.") + print( + "Probably some atoms are overwrapped. " + "The mapping table is given below." + ) print(mapping_table) - PhonopyAtoms.__init__(self) + super().__init__() else: - PhonopyAtoms.__init__( - self, + super().__init__( numbers=supercell.numbers, masses=supercell.masses, magmoms=supercell.magnetic_moments, scaled_positions=supercell.scaled_positions, cell=supercell.cell, - pbc=True) - self._u2s_map = np.array(np.arange(num_uatom) * N, dtype='int_') + pbc=True, + ) + self._u2s_map = np.array(np.arange(num_uatom) * N, dtype="int_") self._u2u_map = {j: i for i, j in enumerate(self._u2s_map)} - self._s2u_map = np.array(u2sur_map[sur2s_map] * N, dtype='int_') + self._s2u_map = np.array(u2sur_map[sur2s_map] * N, dtype="int_") def _get_simple_supercell(self, unitcell, multi, P): if self._is_old_style: @@ -329,9 +340,7 @@ class Supercell(PhonopyAtoms): # Index of a axis runs fastest for creating lattice points. # See numpy.meshgrid document for the complicated index order for 3D - b, c, a = np.meshgrid(range(multi[1]), - range(multi[2]), - range(multi[0])) + b, c, a = np.meshgrid(range(multi[1]), range(multi[2]), range(multi[0])) lattice_points = np.c_[a.ravel(), b.ravel(), c.ravel()] if P is not None: @@ -348,9 +357,10 @@ class Supercell(PhonopyAtoms): n_l = len(lattice_points) # tile: repeat blocks # repeat: repeat each element - positions_multi = np.dot(np.tile(lattice_points, (n, 1)) + - np.repeat(positions, n_l, axis=0), - np.linalg.inv(mat).T) + positions_multi = np.dot( + np.tile(lattice_points, (n, 1)) + np.repeat(positions, n_l, axis=0), + np.linalg.inv(mat).T, + ) numbers_multi = np.repeat(numbers, n_l) atom_map = np.repeat(np.arange(n), n_l) if masses is None: @@ -362,12 +372,14 @@ class Supercell(PhonopyAtoms): else: magmoms_multi = np.repeat(magmoms, n_l) - simple_supercell = PhonopyAtoms(numbers=numbers_multi, - masses=masses_multi, - magmoms=magmoms_multi, - scaled_positions=positions_multi, - cell=np.dot(mat, lattice), - pbc=True) + simple_supercell = PhonopyAtoms( + numbers=numbers_multi, + masses=masses_multi, + magmoms=magmoms_multi, + scaled_positions=positions_multi, + cell=np.dot(mat, lattice), + pbc=True, + ) return simple_supercell, atom_map @@ -379,14 +391,18 @@ class Supercell(PhonopyAtoms): # [0,0,2] m = np.array(supercell_matrix) - axes = np.array([[0, 0, 0], - m[:, 0], - m[:, 1], - m[:, 2], - m[:, 1] + m[:, 2], - m[:, 2] + m[:, 0], - m[:, 0] + m[:, 1], - m[:, 0] + m[:, 1] + m[:, 2]]) + axes = np.array( + [ + [0, 0, 0], + m[:, 0], + m[:, 1], + m[:, 2], + m[:, 1] + m[:, 2], + m[:, 2] + m[:, 0], + m[:, 0] + m[:, 1], + m[:, 0] + m[:, 1] + m[:, 2], + ] + ) frame = [max(axes[:, i]) - min(axes[:, i]) for i in (0, 1, 2)] return frame @@ -405,12 +421,14 @@ class Primitive(PhonopyAtoms): """ - def __init__(self, - supercell, - primitive_matrix, - symprec=1e-5, - store_dense_svecs=False, - positions_to_reorder=None): + def __init__( + self, + supercell, + primitive_matrix, + symprec=1e-5, + store_dense_svecs=False, + positions_to_reorder=None, + ): """Init method. Parameters @@ -433,8 +451,7 @@ class Primitive(PhonopyAtoms): this data and generated positions. """ - self._primitive_matrix = np.array( - primitive_matrix, dtype='double', order='C') + self._primitive_matrix = np.array(primitive_matrix, dtype="double", order="C") self._symprec = symprec self._store_dense_svecs = store_dense_svecs self._p2s_map = None @@ -461,9 +478,11 @@ class Primitive(PhonopyAtoms): def get_primitive_matrix(self): """Return primitive_matrix.""" - warnings.warn("Primitive.get_primitive_matrix() is deprecated." - "Use Primitive.primitive_matrix attribute.", - DeprecationWarning) + warnings.warn( + "Primitive.get_primitive_matrix() is deprecated." + "Use Primitive.primitive_matrix attribute.", + DeprecationWarning, + ) return self.primitive_matrix @property @@ -485,7 +504,8 @@ class Primitive(PhonopyAtoms): warnings.warn( "Primitive.get_primitive_to_supercell_map() is deprecated." "Use Primitive.p2s_map attribute.", - DeprecationWarning) + DeprecationWarning, + ) return self.p2s_map @property @@ -507,7 +527,8 @@ class Primitive(PhonopyAtoms): warnings.warn( "Primitive.get_supercell_to_primitive_map() is deprecated." "Use Primitive.s2p_map attribute.", - DeprecationWarning) + DeprecationWarning, + ) return self.s2p_map @property @@ -529,7 +550,8 @@ class Primitive(PhonopyAtoms): warnings.warn( "Primitive.get_primitive_to_primitive_map() is deprecated." "Use Primitive.p2p_map attribute.", - DeprecationWarning) + DeprecationWarning, + ) return self.p2p_map def get_smallest_vectors(self): @@ -562,9 +584,11 @@ class Primitive(PhonopyAtoms): def get_atomic_permutations(self): """Return atomic index permutations by pure translations.""" - warnings.warn("Primitive.get_atomic_permutations() is deprecated." - "Use Primitive.atomic_permutations attribute.", - DeprecationWarning) + warnings.warn( + "Primitive.get_atomic_permutations() is deprecated." + "Use Primitive.atomic_permutations attribute.", + DeprecationWarning, + ) return self.atomic_permutations @property @@ -574,11 +598,14 @@ class Primitive(PhonopyAtoms): def _run(self, supercell, positions_to_reorder=None): self._p2s_map = self._create_primitive_cell( - supercell, positions_to_reorder=positions_to_reorder) + supercell, positions_to_reorder=positions_to_reorder + ) self._s2p_map, self._p2p_map = self._map_atomic_indices( - supercell.scaled_positions) - (self._smallest_vectors, - self._multiplicity) = self._get_smallest_vectors(supercell) + supercell.scaled_positions + ) + (self._smallest_vectors, self._multiplicity) = self._get_smallest_vectors( + supercell + ) self._atomic_permutations = self._get_atomic_permutations(supercell) def _create_primitive_cell(self, supercell, positions_to_reorder=None): @@ -586,14 +613,16 @@ class Primitive(PhonopyAtoms): self._primitive_matrix, supercell, symprec=self._symprec, - positions_to_reorder=positions_to_reorder) - super(PhonopyAtoms, self).__init__( + positions_to_reorder=positions_to_reorder, + ) + super().__init__( numbers=trimmed_cell.numbers, masses=trimmed_cell.masses, magmoms=trimmed_cell.magnetic_moments, scaled_positions=trimmed_cell.scaled_positions, cell=trimmed_cell.cell, - pbc=True) + pbc=True, + ) return p2s_map def _map_atomic_indices(self, s_pos_orig): @@ -606,12 +635,12 @@ class Primitive(PhonopyAtoms): frac_diffs = p2s_positions - s_pos frac_diffs -= np.rint(frac_diffs) cart_diffs = np.dot(frac_diffs, self.cell) - distances = np.sqrt((cart_diffs**2).sum(axis=1)) + distances = np.sqrt((cart_diffs ** 2).sum(axis=1)) indices = np.where(distances < self._symprec)[0] assert len(indices) == 1 s2p_map.append(self._p2s_map[indices[0]]) - s2p_map = np.array(s2p_map, dtype='intc') + s2p_map = np.array(s2p_map, dtype="intc") p2p_map = dict([(j, i) for i, j in enumerate(self._p2s_map)]) return s2p_map, p2p_map @@ -619,16 +648,21 @@ class Primitive(PhonopyAtoms): def _get_atomic_permutations(self, supercell): positions = supercell.scaled_positions diff = positions - positions[self._p2s_map[0]] - trans = np.array(diff[np.where(self._s2p_map == self._p2s_map[0])[0]], - dtype='double', order='C') - rotations = np.array([np.eye(3, dtype='intc')] * len(trans), - dtype='intc', order='C') + trans = np.array( + diff[np.where(self._s2p_map == self._p2s_map[0])[0]], + dtype="double", + order="C", + ) + rotations = np.array( + [np.eye(3, dtype="intc")] * len(trans), dtype="intc", order="C" + ) atomic_permutations = compute_all_sg_permutations( positions, rotations, trans, - np.array(supercell.get_cell().T, dtype='double', order='C'), - self._symprec) + np.array(supercell.cell.T, dtype="double", order="C"), + self._symprec, + ) return atomic_permutations @@ -654,12 +688,12 @@ class Primitive(PhonopyAtoms): supercell_pos, primitive_pos, store_dense_svecs=self._store_dense_svecs, - symprec=self._symprec) - trans_mat_float = np.dot( - supercell_bases, np.linalg.inv(primitive_bases)) + symprec=self._symprec, + ) + trans_mat_float = np.dot(supercell_bases, np.linalg.inv(primitive_bases)) trans_mat = np.rint(trans_mat_float).astype(int) assert (np.abs(trans_mat_float - trans_mat) < 1e-8).all() - svecs = np.array(np.dot(svecs, trans_mat), dtype='double', order='C') + svecs = np.array(np.dot(svecs, trans_mat), dtype="double", order="C") return svecs, multi @@ -675,11 +709,7 @@ class TrimmedCell(PhonopyAtoms): """ - def __init__(self, - relative_axes, - cell, - positions_to_reorder=None, - symprec=1e-5): + def __init__(self, relative_axes, cell, positions_to_reorder=None, symprec=1e-5): """Init method. Parameters @@ -730,27 +760,31 @@ class TrimmedCell(PhonopyAtoms): def _run(self, cell, relative_axes, positions_to_reorder, symprec): trimmed_lattice = np.dot(relative_axes.T, cell.cell) - positions_in_new_lattice = np.dot(cell.scaled_positions, - np.linalg.inv(relative_axes).T) + positions_in_new_lattice = np.dot( + cell.scaled_positions, np.linalg.inv(relative_axes).T + ) positions_in_new_lattice -= np.floor(positions_in_new_lattice) - (trimmed_positions, - trimmed_numbers, - trimmed_masses, - trimmed_magmoms, - extracted_atoms, - mapping_table) = self._extract(positions_in_new_lattice, - trimmed_lattice, - cell.numbers, - cell.masses, - cell.magnetic_moments, - symprec) + ( + trimmed_positions, + trimmed_numbers, + trimmed_masses, + trimmed_magmoms, + extracted_atoms, + mapping_table, + ) = self._extract( + positions_in_new_lattice, + trimmed_lattice, + cell.numbers, + cell.masses, + cell.magnetic_moments, + symprec, + ) if positions_to_reorder is not None: - ids = self._get_reorder_indices(positions_to_reorder, - trimmed_positions, - trimmed_lattice, - symprec) + ids = self._get_reorder_indices( + positions_to_reorder, trimmed_positions, trimmed_lattice, symprec + ) trimmed_positions = trimmed_positions[ids] trimmed_numbers = trimmed_numbers[ids] if trimmed_masses is not None: @@ -762,28 +796,31 @@ class TrimmedCell(PhonopyAtoms): # scale is not always to become integer. scale = 1.0 / np.linalg.det(relative_axes) if len(cell) == int(np.rint(scale * len(trimmed_numbers))): - super(PhonopyAtoms, self).__init__( + super().__init__( numbers=trimmed_numbers, masses=trimmed_masses, magmoms=trimmed_magmoms, scaled_positions=trimmed_positions, cell=trimmed_lattice, - pbc=True) - self._extracted_atoms = np.array(extracted_atoms, dtype='intc') + pbc=True, + ) + self._extracted_atoms = np.array(extracted_atoms, dtype="intc") self._mapping_table = mapping_table else: raise RuntimeError("Remapping of atoms by TrimmedCell failed.") - def _extract(self, - positions_in_new_lattice, - trimmed_lattice, - numbers, - masses, - magmoms, - symprec): + def _extract( + self, + positions_in_new_lattice, + trimmed_lattice, + numbers, + masses, + magmoms, + symprec, + ): num_atoms = 0 extracted_atoms = [] - mapping_table = np.arange(len(positions_in_new_lattice), dtype='intc') + mapping_table = np.arange(len(positions_in_new_lattice), dtype="intc") trimmed_positions = np.zeros_like(positions_in_new_lattice) trimmed_numbers = [] if masses is None: @@ -801,8 +838,7 @@ class TrimmedCell(PhonopyAtoms): diff = trimmed_positions[:num_atoms] - pos diff -= np.rint(diff) # Older numpy doesn't support axis argument. - distances = np.sqrt( - np.sum(np.dot(diff, trimmed_lattice) ** 2, axis=1)) + distances = np.sqrt(np.sum(np.dot(diff, trimmed_lattice) ** 2, axis=1)) overlap_indices = np.where(distances < symprec)[0] if len(overlap_indices) > 0: assert len(overlap_indices) == 1 @@ -820,24 +856,22 @@ class TrimmedCell(PhonopyAtoms): extracted_atoms.append(i) if trimmed_masses is not None: - trimmed_masses = np.array(trimmed_masses, dtype='double') + trimmed_masses = np.array(trimmed_masses, dtype="double") if trimmed_magmoms is not None: - trimmed_magmoms = np.array(trimmed_magmoms, - dtype='double', order='C') + trimmed_magmoms = np.array(trimmed_magmoms, dtype="double", order="C") - return (np.array(trimmed_positions[:num_atoms], - dtype='double', order='C'), - np.array(trimmed_numbers, dtype='intc'), - trimmed_masses, - trimmed_magmoms, - np.array(extracted_atoms, dtype='intc'), - mapping_table) + return ( + np.array(trimmed_positions[:num_atoms], dtype="double", order="C"), + np.array(trimmed_numbers, dtype="intc"), + trimmed_masses, + trimmed_magmoms, + np.array(extracted_atoms, dtype="intc"), + mapping_table, + ) - def _get_reorder_indices(self, - positions, - trimmed_positions, - trimmed_lattice, - symprec): + def _get_reorder_indices( + self, positions, trimmed_positions, trimmed_lattice, symprec + ): """Reorder trimmed cell by input primitive cell positions.""" reorder_indices = [] for pos in positions: @@ -852,21 +886,16 @@ class TrimmedCell(PhonopyAtoms): def _trim_cell(relative_axes, cell, symprec=1e-5, positions_to_reorder=None): """Trim overlapping atoms.""" - tcell = TrimmedCell(relative_axes, - cell, - symprec=symprec, - positions_to_reorder=positions_to_reorder) - return (PhonopyAtoms(atoms=tcell), - tcell.extracted_atoms, - tcell.mapping_table) + tcell = TrimmedCell( + relative_axes, cell, symprec=symprec, positions_to_reorder=positions_to_reorder + ) + return (PhonopyAtoms(atoms=tcell), tcell.extracted_atoms, tcell.mapping_table) # # Delaunay and Niggli reductions # -def get_reduced_bases(lattice, - method='niggli', - tolerance=1e-5): +def get_reduced_bases(lattice, method="niggli", tolerance=1e-5): """Search kinds of shortest basis vectors. Parameters @@ -888,31 +917,31 @@ def get_reduced_bases(lattice, order='C' """ - if method == 'niggli': + if method == "niggli": return spglib.niggli_reduce(lattice, eps=tolerance) else: return spglib.delaunay_reduce(lattice, eps=tolerance) -def get_smallest_vectors(supercell_bases, - supercell_pos, - primitive_pos, - store_dense_svecs=False, - symprec=1e-5): +def get_smallest_vectors( + supercell_bases, supercell_pos, primitive_pos, store_dense_svecs=False, symprec=1e-5 +): """Return shortest vectors and multiplicities. See the details at `ShortestPairs`. """ - spairs = ShortestPairs(supercell_bases, - supercell_pos, - primitive_pos, - store_dense_svecs=store_dense_svecs, - symprec=symprec) + spairs = ShortestPairs( + supercell_bases, + supercell_pos, + primitive_pos, + store_dense_svecs=store_dense_svecs, + symprec=symprec, + ) return spairs.shortest_vectors, spairs.multiplicities -class ShortestPairs(object): +class ShortestPairs: """Find shortest atomic pair vectors. Attributes @@ -934,12 +963,14 @@ class ShortestPairs(object): """ - def __init__(self, - supercell_bases, - supercell_pos, - primitive_pos, - store_dense_svecs=False, - symprec=1e-5): + def __init__( + self, + supercell_bases, + supercell_pos, + primitive_pos, + store_dense_svecs=False, + symprec=1e-5, + ): """Init method. Parameters @@ -1012,43 +1043,49 @@ class ShortestPairs(object): shape=(size_super, size_prim, 2), dtype='int_' """ - (lattice_points, - supercell_fracs, - primitive_fracs, - trans_mat_inv, - reduced_bases) = self._transform_cell_basis('int_') + ( + lattice_points, + supercell_fracs, + primitive_fracs, + trans_mat_inv, + reduced_bases, + ) = self._transform_cell_basis("int_") # Phase1 : Set multiplicity. # shortest_vectors is a dummy array. - shortest_vectors = np.zeros((1, 3), dtype='double', order='C') + shortest_vectors = np.zeros((1, 3), dtype="double", order="C") multiplicity = np.zeros( - (len(supercell_fracs), len(primitive_fracs), 2), - dtype='int_', order='C') + (len(supercell_fracs), len(primitive_fracs), 2), dtype="int_", order="C" + ) import phonopy._phonopy as phonoc + phonoc.gsv_set_smallest_vectors_dense( shortest_vectors, multiplicity, supercell_fracs, primitive_fracs, lattice_points, - np.array(reduced_bases.T, dtype='double', order='C'), - np.array(trans_mat_inv.T, dtype='int_', order='C'), + np.array(reduced_bases.T, dtype="double", order="C"), + np.array(trans_mat_inv.T, dtype="int_", order="C"), 1, - self._symprec) + self._symprec, + ) # Phase 2 : Set shortest_vectors. - shortest_vectors = np.zeros((np.sum(multiplicity[:, :, 0]), 3), - dtype='double', order='C') + shortest_vectors = np.zeros( + (np.sum(multiplicity[:, :, 0]), 3), dtype="double", order="C" + ) phonoc.gsv_set_smallest_vectors_dense( shortest_vectors, multiplicity, supercell_fracs, primitive_fracs, lattice_points, - np.array(reduced_bases.T, dtype='double', order='C'), - np.array(trans_mat_inv.T, dtype='int_', order='C'), + np.array(reduced_bases.T, dtype="double", order="C"), + np.array(trans_mat_inv.T, dtype="int_", order="C"), 0, - self._symprec) + self._symprec, + ) return shortest_vectors, multiplicity @@ -1066,39 +1103,45 @@ class ShortestPairs(object): shape=(size_super, size_prim), dtype='intc' """ - (lattice_points, - supercell_fracs, - primitive_fracs, - trans_mat_inv, - reduced_bases) = self._transform_cell_basis('intc') + ( + lattice_points, + supercell_fracs, + primitive_fracs, + trans_mat_inv, + reduced_bases, + ) = self._transform_cell_basis("intc") # This shortest_vectors is already used at many locations. # Therefore the constant number 27 = 3*3*3 can not be easily changed. shortest_vectors = np.zeros( (len(supercell_fracs), len(primitive_fracs), 27, 3), - dtype='double', order='C') - multiplicity = np.zeros((len(supercell_fracs), len(primitive_fracs)), - dtype='intc', order='C') + dtype="double", + order="C", + ) + multiplicity = np.zeros( + (len(supercell_fracs), len(primitive_fracs)), dtype="intc", order="C" + ) import phonopy._phonopy as phonoc + phonoc.gsv_set_smallest_vectors_sparse( shortest_vectors, multiplicity, supercell_fracs, primitive_fracs, lattice_points, - np.array(reduced_bases.T, dtype='double', order='C'), - np.array(trans_mat_inv.T, dtype='intc', order='C'), - self._symprec) + np.array(reduced_bases.T, dtype="double", order="C"), + np.array(trans_mat_inv.T, dtype="intc", order="C"), + self._symprec, + ) return shortest_vectors, multiplicity def _transform_cell_basis(self, int_dtype): - reduced_cell_method = 'niggli' - reduced_bases = get_reduced_bases(self._supercell_bases, - method=reduced_cell_method, - tolerance=self._symprec) - trans_mat_float = np.dot(self._supercell_bases, - np.linalg.inv(reduced_bases)) + reduced_cell_method = "niggli" + reduced_bases = get_reduced_bases( + self._supercell_bases, method=reduced_cell_method, tolerance=self._symprec + ) + trans_mat_float = np.dot(self._supercell_bases, np.linalg.inv(reduced_bases)) trans_mat = np.rint(trans_mat_float).astype(int) assert (np.abs(trans_mat_float - trans_mat) < 1e-8).all() trans_mat_inv_float = np.linalg.inv(trans_mat) @@ -1108,10 +1151,10 @@ class ShortestPairs(object): # Reduce all positions into the cell formed by the reduced bases. supercell_fracs = np.dot(self._supercell_pos, trans_mat) supercell_fracs -= np.rint(supercell_fracs) - supercell_fracs = np.array(supercell_fracs, dtype='double', order='C') + supercell_fracs = np.array(supercell_fracs, dtype="double", order="C") primitive_fracs = np.dot(self._primitive_pos, trans_mat) primitive_fracs -= np.rint(primitive_fracs) - primitive_fracs = np.array(primitive_fracs, dtype='double', order='C') + primitive_fracs = np.array(primitive_fracs, dtype="double", order="C") # For each vector, we will need to consider all nearby images in the # reduced bases. The lattice points at which supercell images are @@ -1119,52 +1162,65 @@ class ShortestPairs(object): # a, b, c, -a-b-c, -a, -b, -c, a+b+c). There are finally 65 lattice # points. There is no proof that this is enough. lattice_1D = (-1, 0, 1) - lattice_4D = np.array([[i, j, k, ll] - for i in lattice_1D - for j in lattice_1D - for k in lattice_1D - for ll in lattice_1D], - dtype=int_dtype, order='C') + lattice_4D = np.array( + [ + [i, j, k, ll] + for i in lattice_1D + for j in lattice_1D + for k in lattice_1D + for ll in lattice_1D + ], + dtype=int_dtype, + order="C", + ) bases = [[1, 0, 0], [0, 1, 0], [0, 0, 1], [-1, -1, -1]] lattice_points = np.dot(lattice_4D, bases) - if StrictVersion(np.__version__) >= StrictVersion('1.13.0'): - lattice_points = np.array(np.unique(lattice_points, axis=0), - dtype=int_dtype, order='C') + if StrictVersion(np.__version__) >= StrictVersion("1.13.0"): + lattice_points = np.array( + np.unique(lattice_points, axis=0), dtype=int_dtype, order="C" + ) else: - unique_indices = np.unique([ - np.nonzero( - np.abs(lattice_points - point).sum(axis=1) == 0)[0][0] - for point in lattice_points]) - lattice_points = np.array(lattice_points[unique_indices], - dtype=int_dtype, order='C') + unique_indices = np.unique( + [ + np.nonzero(np.abs(lattice_points - point).sum(axis=1) == 0)[0][0] + for point in lattice_points + ] + ) + lattice_points = np.array( + lattice_points[unique_indices], dtype=int_dtype, order="C" + ) - return (lattice_points, - supercell_fracs, - primitive_fracs, - trans_mat_inv, - reduced_bases) + return ( + lattice_points, + supercell_fracs, + primitive_fracs, + trans_mat_inv, + reduced_bases, + ) def sparse_to_dense_svecs(svecs, multi): """Convert sparse svecs to dense svecs.""" - dmulti = np.zeros(multi.shape + (2, ), dtype='int_', order='C') + dmulti = np.zeros(multi.shape + (2,), dtype="int_", order="C") dmulti[:, :, 0] = multi - dsvecs = np.zeros((multi.sum(), 3), dtype='double', order='C') + dsvecs = np.zeros((multi.sum(), 3), dtype="double", order="C") adrs = 0 for s_i in range(multi.shape[0]): for p_i in range(multi.shape[1]): dmulti[s_i, p_i, 1] = adrs m = multi[s_i, p_i] - dsvecs[adrs:(adrs + m)] = svecs[s_i, p_i, :m] + dsvecs[adrs : (adrs + m)] = svecs[s_i, p_i, :m] adrs += multi[s_i, p_i] return dsvecs, dmulti -def compute_all_sg_permutations(positions, # scaled positions - rotations, # scaled - translations, # scaled - lattice, # column vectors - symprec): +def compute_all_sg_permutations( + positions, # scaled positions + rotations, # scaled + translations, # scaled + lattice, # column vectors + symprec, +): """Compute permutations for space group operations. See 'compute_permutation_for_rotation' for more info. @@ -1194,17 +1250,17 @@ def compute_all_sg_permutations(positions, # scaled positions out = [] # Finally the shape is fixed as (num_sym, num_pos_of_supercell). for (sym, t) in zip(rotations, translations): rotated_positions = np.dot(positions, sym.T) + t - out.append(compute_permutation_for_rotation(positions, - rotated_positions, - lattice, - symprec)) - return np.array(out, dtype='intc', order='C') + out.append( + compute_permutation_for_rotation( + positions, rotated_positions, lattice, symprec + ) + ) + return np.array(out, dtype="intc", order="C") -def compute_permutation_for_rotation(positions_a, # scaled positions - positions_b, - lattice, # column vectors - symprec): +def compute_permutation_for_rotation( + positions_a, positions_b, lattice, symprec # scaled positions # column vectors +): """Get the overall permutation such that. positions_a[perm[i]] == positions_b[i] (modulo the lattice) @@ -1245,18 +1301,15 @@ def compute_permutation_for_rotation(positions_a, # scaled positions # We choose distance from the nearest bravais lattice point as our measure. def sort_by_lattice_distance(fracs): carts = np.dot(fracs - np.rint(fracs), lattice.T) - perm = np.argsort(np.sum(carts**2, axis=1)) - sorted_fracs = np.array(fracs[perm], dtype='double', order='C') + perm = np.argsort(np.sum(carts ** 2, axis=1)) + sorted_fracs = np.array(fracs[perm], dtype="double", order="C") return perm, sorted_fracs (perm_a, sorted_a) = sort_by_lattice_distance(positions_a) (perm_b, sorted_b) = sort_by_lattice_distance(positions_b) # Call the C code on our conditioned inputs. - perm_between = _compute_permutation_c(sorted_a, - sorted_b, - lattice, - symprec) + perm_between = _compute_permutation_c(sorted_a, sorted_b, lattice, symprec) # Compose all of the permutations for the full permutation. # @@ -1267,10 +1320,9 @@ def compute_permutation_for_rotation(positions_a, # scaled positions return perm_a[perm_between][np.argsort(perm_b)] -def _compute_permutation_c(positions_a, # scaled positions - positions_b, - lattice, # column vectors - symprec): +def _compute_permutation_c( + positions_a, positions_b, lattice, symprec # scaled positions # column vectors +): """Return mapping defined by positions_a[perm[i]] == positions_b[i]. Version of `_compute_permutation_for_rotation` which just directly @@ -1279,22 +1331,22 @@ def _compute_permutation_c(positions_a, # scaled positions structures. """ - permutation = np.zeros(shape=(len(positions_a),), dtype='intc') + permutation = np.zeros(shape=(len(positions_a),), dtype="intc") def permutation_error(): raise ValueError( "Input forces are not enough to calculate force constants, " - "or something wrong (e.g. crystal structure does not match).") + "or something wrong (e.g. crystal structure does not match)." + ) try: import phonopy._phonopy as phonoc + tolerance = symprec for _ in range(20): - is_found = phonoc.compute_permutation(permutation, - lattice, - positions_a, - positions_b, - tolerance) + is_found = phonoc.compute_permutation( + permutation, lattice, positions_a, positions_b, tolerance + ) if is_found: break else: @@ -1302,10 +1354,13 @@ def _compute_permutation_c(positions_a, # scaled positions if tolerance / symprec > 1.5: import warnings - msg = ("Crystal structure is distorted in a tricky way so that " - "phonopy could not handle the crystal symmetry properly. " - "It is recommended to symmetrize crystal structure well " - "and then re-start phonon calculation from scratch.") + + msg = ( + "Crystal structure is distorted in a tricky way so that " + "phonopy could not handle the crystal symmetry properly. " + "It is recommended to symmetrize crystal structure well " + "and then re-start phonon calculation from scratch." + ) warnings.warn(msg) if not is_found: @@ -1317,8 +1372,7 @@ def _compute_permutation_c(positions_a, # scaled positions diffs -= np.rint(diffs) diffs = np.dot(diffs, lattice.T) - possible_j = np.nonzero( - np.sqrt(np.sum(diffs**2, axis=1)) < symprec)[0] + possible_j = np.nonzero(np.sqrt(np.sum(diffs ** 2, axis=1)) < symprec)[0] if len(possible_j) != 1: permutation_error() @@ -1366,9 +1420,9 @@ def get_cell_matrix(a, b, c, alpha, beta, gamma): b2 = np.sin(gamma) b3 = 0.0 c1 = np.cos(beta) - c2 = (2 * np.cos(alpha) + b1**2 + b2**2 - 2 * b1 * c1 - 1) / (2 * b2) - c3 = np.sqrt(1 - c1**2 - c2**2) - lattice = np.zeros((3, 3), dtype='double') + c2 = (2 * np.cos(alpha) + b1 ** 2 + b2 ** 2 - 2 * b1 * c1 - 1) / (2 * b2) + c3 = np.sqrt(1 - c1 ** 2 - c2 ** 2) + lattice = np.zeros((3, 3), dtype="double") lattice[0, 0] = a lattice[1] = np.array([b1, b2, b3]) * b lattice[2] = np.array([c1, c2, c3]) * c @@ -1377,18 +1431,20 @@ def get_cell_matrix(a, b, c, alpha, beta, gamma): def determinant(m): """Compute determinant.""" - return (m[0][0] * m[1][1] * m[2][2] - - m[0][0] * m[1][2] * m[2][1] + - m[0][1] * m[1][2] * m[2][0] - - m[0][1] * m[1][0] * m[2][2] + - m[0][2] * m[1][0] * m[2][1] - - m[0][2] * m[1][1] * m[2][0]) + return ( + m[0][0] * m[1][1] * m[2][2] + - m[0][0] * m[1][2] * m[2][1] + + m[0][1] * m[1][2] * m[2][0] + - m[0][1] * m[1][0] * m[2][2] + + m[0][2] * m[1][0] * m[2][1] + - m[0][2] * m[1][1] * m[2][0] + ) def get_primitive_matrix(pmat, symprec=1e-5): """Find primitive matrix from primitive cell.""" - if type(pmat) is str and pmat in ('P', 'F', 'I', 'A', 'C', 'R', 'auto'): - if pmat == 'auto': + if type(pmat) is str and pmat in ("P", "F", "I", "A", "C", "R", "auto"): + if pmat == "auto": _pmat = pmat else: _pmat = get_primitive_matrix_by_centring(pmat) @@ -1396,17 +1452,18 @@ def get_primitive_matrix(pmat, symprec=1e-5): _pmat = None elif len(np.ravel(pmat)) == 9: matrix = np.reshape(pmat, (3, 3)) - if matrix.dtype.kind in ('i', 'u', 'f'): + if matrix.dtype.kind in ("i", "u", "f"): det = np.linalg.det(matrix) if symprec < det and det < 1 + symprec: _pmat = matrix else: - msg = ("Determinant of primitive_matrix has to be larger " - "than 0") + msg = "Determinant of primitive_matrix has to be larger " "than 0" raise RuntimeError(msg) else: - msg = ("primitive_matrix has to be a 3x3 matrix, None, 'auto', " - "'P', 'F', 'I', 'A', 'C', or 'R'") + msg = ( + "primitive_matrix has to be a 3x3 matrix, None, 'auto', " + "'P', 'F', 'I', 'A', 'C', or 'R'" + ) raise RuntimeError(msg) return _pmat @@ -1414,30 +1471,26 @@ def get_primitive_matrix(pmat, symprec=1e-5): def get_primitive_matrix_by_centring(centring): """Return primitive matrix corresponding to centring.""" - if centring == 'P': - return [[1, 0, 0], - [0, 1, 0], - [0, 0, 1]] - elif centring == 'F': - return [[0, 1./2, 1./2], - [1./2, 0, 1./2], - [1./2, 1./2, 0]] - elif centring == 'I': - return [[-1./2, 1./2, 1./2], - [1./2, -1./2, 1./2], - [1./2, 1./2, -1./2]] - elif centring == 'A': - return [[1, 0, 0], - [0, 1./2, -1./2], - [0, 1./2, 1./2]] - elif centring == 'C': - return [[1./2, 1./2, 0], - [-1./2, 1./2, 0], - [0, 0, 1]] - elif centring == 'R': - return [[2./3, -1./3, -1./3], - [1./3, 1./3, -2./3], - [1./3, 1./3, 1./3]] + if centring == "P": + return [[1, 0, 0], [0, 1, 0], [0, 0, 1]] + elif centring == "F": + return [[0, 1.0 / 2, 1.0 / 2], [1.0 / 2, 0, 1.0 / 2], [1.0 / 2, 1.0 / 2, 0]] + elif centring == "I": + return [ + [-1.0 / 2, 1.0 / 2, 1.0 / 2], + [1.0 / 2, -1.0 / 2, 1.0 / 2], + [1.0 / 2, 1.0 / 2, -1.0 / 2], + ] + elif centring == "A": + return [[1, 0, 0], [0, 1.0 / 2, -1.0 / 2], [0, 1.0 / 2, 1.0 / 2]] + elif centring == "C": + return [[1.0 / 2, 1.0 / 2, 0], [-1.0 / 2, 1.0 / 2, 0], [0, 0, 1]] + elif centring == "R": + return [ + [2.0 / 3, -1.0 / 3, -1.0 / 3], + [1.0 / 3, 1.0 / 3, -2.0 / 3], + [1.0 / 3, 1.0 / 3, 1.0 / 3], + ] else: return None @@ -1450,17 +1503,16 @@ def guess_primitive_matrix(unitcell, symprec=1e-5): cell = (unitcell.cell, unitcell.scaled_positions, unitcell.numbers) dataset = spglib.get_symmetry_dataset(cell, symprec=1e-5) - tmat = dataset['transformation_matrix'] - centring = dataset['international'][0] + tmat = dataset["transformation_matrix"] + centring = dataset["international"][0] pmat = get_primitive_matrix_by_centring(centring) - return np.array(np.dot(np.linalg.inv(tmat), pmat), - dtype='double', order='C') + return np.array(np.dot(np.linalg.inv(tmat), pmat), dtype="double", order="C") def shape_supercell_matrix(smat): """Reshape supercell matrix.""" if smat is None: - _smat = np.eye(3, dtype='intc', order='C') + _smat = np.eye(3, dtype="intc", order="C") elif len(np.ravel(smat)) == 3: _smat = np.diag(smat) elif len(np.ravel(smat)) == 9: @@ -1471,9 +1523,7 @@ def shape_supercell_matrix(smat): return _smat -def estimate_supercell_matrix(spglib_dataset, - max_num_atoms=120, - max_iter=100): +def estimate_supercell_matrix(spglib_dataset, max_num_atoms=120, max_iter=100): """Estimate supercell matrix from conventional cell. Diagonal supercell matrix is estimated from basis vector lengths @@ -1498,27 +1548,29 @@ def estimate_supercell_matrix(spglib_dataset, Multiplicities for a, b, c basis vectors, respectively. """ - spg_num = spglib_dataset['number'] - num_atoms = len(spglib_dataset['std_types']) - lengths = _get_lattice_parameters(spglib_dataset['std_lattice']) + spg_num = spglib_dataset["number"] + num_atoms = len(spglib_dataset["std_types"]) + lengths = _get_lattice_parameters(spglib_dataset["std_lattice"]) if spg_num <= 74: # Triclinic, monoclinic, and orthorhombic - multi = _get_multiplicity_abc(num_atoms, lengths, max_num_atoms, - max_iter=max_iter) + multi = _get_multiplicity_abc( + num_atoms, lengths, max_num_atoms, max_iter=max_iter + ) elif spg_num <= 194: # Tetragonal and hexagonal - multi = _get_multiplicity_ac(num_atoms, lengths, max_num_atoms, - max_iter=max_iter) + multi = _get_multiplicity_ac( + num_atoms, lengths, max_num_atoms, max_iter=max_iter + ) else: # Cubic - multi = _get_multiplicity_a(num_atoms, lengths, max_num_atoms, - max_iter=max_iter) + multi = _get_multiplicity_a( + num_atoms, lengths, max_num_atoms, max_iter=max_iter + ) return multi -def estimate_supercell_matrix_from_pointgroup(pointgroup_number, - lattice, - max_num_cells=120, - max_iter=100): +def estimate_supercell_matrix_from_pointgroup( + pointgroup_number, lattice, max_num_cells=120, max_iter=100 +): """Estimate supercell matrix from crystallographic point group. Parameters @@ -1540,14 +1592,11 @@ def estimate_supercell_matrix_from_pointgroup(pointgroup_number, abc_lengths = _get_lattice_parameters(lattice.T) if pointgroup_number <= 8: # Triclinic, monoclinic, and orthorhombic - multi = _get_multiplicity_abc(1, abc_lengths, max_num_cells, - max_iter=max_iter) + multi = _get_multiplicity_abc(1, abc_lengths, max_num_cells, max_iter=max_iter) elif pointgroup_number <= 27: # Tetragonal and hexagonal - multi = _get_multiplicity_ac(1, abc_lengths, max_num_cells, - max_iter=max_iter) + multi = _get_multiplicity_ac(1, abc_lengths, max_num_cells, max_iter=max_iter) else: # Cubic - multi = _get_multiplicity_a(1, abc_lengths, max_num_cells, - max_iter=max_iter) + multi = _get_multiplicity_a(1, abc_lengths, max_num_cells, max_iter=max_iter) return multi @@ -1566,8 +1615,7 @@ def _get_lattice_parameters(lattice): ndarray, shape=(3,), dtype='double' """ - return np.array(np.sqrt(np.dot(lattice.T, lattice).diagonal()), - dtype='double') + return np.array(np.sqrt(np.dot(lattice.T, lattice).diagonal()), dtype="double") def _get_multiplicity_abc(num_atoms, lengths, max_num_atoms, max_iter=20): diff --git a/phonopy/structure/dataset.py b/phonopy/structure/dataset.py index 03213531..0241328a 100644 --- a/phonopy/structure/dataset.py +++ b/phonopy/structure/dataset.py @@ -1,3 +1,4 @@ +"""Tools to manage displacement dataset.""" # Copyright (C) 2020 Atsushi Togo # All rights reserved. # @@ -36,7 +37,7 @@ import numpy as np def get_displacements_and_forces(disp_dataset): - """Returns displacements and forces of all atoms from displacement dataset + """Return displacements and forces of all atoms from displacement dataset. This is used to extract displacements and forces from displacement dataset. This method is considered more-or-less as a converter when the input is in @@ -58,43 +59,42 @@ def get_displacements_and_forces(disp_dataset): None is returned when forces don't exist. """ - - if 'first_atoms' in disp_dataset: - natom = disp_dataset['natom'] - disps = np.zeros((len(disp_dataset['first_atoms']), natom, 3), - dtype='double', order='C') + if "first_atoms" in disp_dataset: + natom = disp_dataset["natom"] + disps = np.zeros( + (len(disp_dataset["first_atoms"]), natom, 3), dtype="double", order="C" + ) forces = None - for i, disp1 in enumerate(disp_dataset['first_atoms']): - disps[i, disp1['number']] = disp1['displacement'] - if 'forces' in disp1: + for i, disp1 in enumerate(disp_dataset["first_atoms"]): + disps[i, disp1["number"]] = disp1["displacement"] + if "forces" in disp1: if forces is None: forces = np.zeros_like(disps) - forces[i] = disp1['forces'] + forces[i] = disp1["forces"] return disps, forces - elif 'displacements' in disp_dataset: - if 'forces' in disp_dataset: - forces = disp_dataset['forces'] + elif "displacements" in disp_dataset: + if "forces" in disp_dataset: + forces = disp_dataset["forces"] else: forces = None - return disp_dataset['displacements'], forces + return disp_dataset["displacements"], forces def forces_in_dataset(dataset): - """Check if forces in displacement dataset""" - + """Check if forces in displacement dataset.""" if dataset is None: return False if type(dataset) is not dict: raise RuntimeError("dataset is wrongly made.") - if 'first_atoms' in dataset: # type-1 - for d in dataset['first_atoms']: - if 'forces' not in d: + if "first_atoms" in dataset: # type-1 + for d in dataset["first_atoms"]: + if "forces" not in d: return False return True - if 'forces' in dataset: # type-2 + if "forces" in dataset: # type-2 return True return False diff --git a/phonopy/structure/grid_points.py b/phonopy/structure/grid_points.py index 85b5d549..cc60b47f 100644 --- a/phonopy/structure/grid_points.py +++ b/phonopy/structure/grid_points.py @@ -35,19 +35,29 @@ # POSSIBILITY OF SUCH DAMAGE. import warnings + import numpy as np from spglib import ( - get_stabilized_reciprocal_mesh, relocate_BZ_grid_address, - get_symmetry_dataset, get_pointgroup) -from phonopy.structure.brillouin_zone import get_qpoints_in_Brillouin_zone -from phonopy.structure.symmetry import ( - get_lattice_vector_equivalence, get_pointgroup_operations, - collect_unique_rotations) -from phonopy.structure.cells import ( - get_primitive_matrix_by_centring, estimate_supercell_matrix, - estimate_supercell_matrix_from_pointgroup, determinant) -from phonopy.structure.snf import SNF3x3 + get_pointgroup, + get_stabilized_reciprocal_mesh, + get_symmetry_dataset, + relocate_BZ_grid_address, +) + from phonopy.harmonic.force_constants import similarity_transformation +from phonopy.structure.brillouin_zone import get_qpoints_in_Brillouin_zone +from phonopy.structure.cells import ( + determinant, + estimate_supercell_matrix, + estimate_supercell_matrix_from_pointgroup, + get_primitive_matrix_by_centring, +) +from phonopy.structure.snf import SNF3x3 +from phonopy.structure.symmetry import ( + collect_unique_rotations, + get_lattice_vector_equivalence, + get_pointgroup_operations, +) from phonopy.version import __version__ @@ -82,7 +92,8 @@ def length2mesh(length, lattice, rotations=None): if rotations is not None: reclat_equiv = get_lattice_vector_equivalence( - [r.T for r in np.array(rotations)]) + [r.T for r in np.array(rotations)] + ) m = mesh_numbers mesh_equiv = [m[1] == m[2], m[2] == m[0], m[0] == m[1]] for i, pair in enumerate(([1, 2], [2, 0], [0, 1])): @@ -92,23 +103,31 @@ def length2mesh(length, lattice, rotations=None): return np.maximum(mesh_numbers, [1, 1, 1]) -def get_qpoints(mesh_numbers, - reciprocal_lattice, # column vectors - q_mesh_shift=None, # Monkhorst-Pack style grid shift - is_gamma_center=True, - is_time_reversal=True, - fit_in_BZ=True, - rotations=None, # Point group operations in real space - is_mesh_symmetry=True): - """Return q-points and weights on a mesh sampling grid.""" - gp = GridPoints(mesh_numbers, - reciprocal_lattice, - q_mesh_shift=q_mesh_shift, - is_gamma_center=is_gamma_center, - is_time_reversal=is_time_reversal, - fit_in_BZ=fit_in_BZ, - rotations=rotations, - is_mesh_symmetry=is_mesh_symmetry) +def get_qpoints( + mesh_numbers, + reciprocal_lattice, # column vectors + q_mesh_shift=None, # Monkhorst-Pack style grid shift + is_gamma_center=True, + is_time_reversal=True, + fit_in_BZ=True, + rotations=None, # Point group operations in real space + is_mesh_symmetry=True, +): + """Return q-points and weights on a mesh sampling grid. + + See attributes of GriePoints, qpoints and wegiths. + + """ + gp = GridPoints( + mesh_numbers, + reciprocal_lattice, + q_mesh_shift=q_mesh_shift, + is_gamma_center=is_gamma_center, + is_time_reversal=is_time_reversal, + fit_in_BZ=fit_in_BZ, + rotations=rotations, + is_mesh_symmetry=is_mesh_symmetry, + ) return gp.qpoints, gp.weights @@ -125,7 +144,7 @@ def extract_ir_grid_points(grid_mapping_table): return ir_grid_points, ir_weights -class GridPoints(object): +class GridPoints: """Class to generate irreducible grid points on uniform mesh grids. Attributes @@ -160,15 +179,17 @@ class GridPoints(object): """ - def __init__(self, - mesh_numbers, - reciprocal_lattice, - q_mesh_shift=None, # Monkhorst-Pack style grid shift - is_gamma_center=True, - is_time_reversal=True, - fit_in_BZ=True, - rotations=None, # Point group operations in real space - is_mesh_symmetry=True): # Except for time reversal symmetry + def __init__( + self, + mesh_numbers, + reciprocal_lattice, + q_mesh_shift=None, # Monkhorst-Pack style grid shift + is_gamma_center=True, + is_time_reversal=True, + fit_in_BZ=True, + rotations=None, # Point group operations in real space + is_mesh_symmetry=True, + ): # Except for time reversal symmetry """Init method. Note @@ -211,10 +232,11 @@ class GridPoints(object): Wheather symmetry search is done or not. """ - self._mesh = np.array(mesh_numbers, dtype='intc') + self._mesh = np.array(mesh_numbers, dtype="intc") self._rec_lat = reciprocal_lattice - self._is_shift = self._shift2boolean(q_mesh_shift, - is_gamma_center=is_gamma_center) + self._is_shift = self._shift2boolean( + q_mesh_shift, is_gamma_center=is_gamma_center + ) self._is_time_reversal = is_time_reversal self._fit_in_BZ = fit_in_BZ self._rotations = rotations @@ -252,9 +274,11 @@ class GridPoints(object): def get_grid_address(self): """Return all grid point addresses.""" - warnings.warn("GridPoints.get_grid_address() is deprecated." - "Use GridPoints.grid_address attribute.", - DeprecationWarning) + warnings.warn( + "GridPoints.get_grid_address() is deprecated." + "Use GridPoints.grid_address attribute.", + DeprecationWarning, + ) return self.grid_address @property @@ -264,9 +288,11 @@ class GridPoints(object): def get_ir_grid_points(self): """Return ir-grid point indices.""" - warnings.warn("GridPoints.get_ir_grid_points() is deprecated." - "Use GridPoints.ir_grid_points attribute.", - DeprecationWarning) + warnings.warn( + "GridPoints.get_ir_grid_points() is deprecated." + "Use GridPoints.ir_grid_points attribute.", + DeprecationWarning, + ) return self.ir_grid_points @property @@ -276,9 +302,11 @@ class GridPoints(object): def get_ir_qpoints(self): """Return irreducible q-points.""" - warnings.warn("GridPoints.get_ir_qpoints() is deprecated." - "Use GridPoints.qpoints attribute.", - DeprecationWarning) + warnings.warn( + "GridPoints.get_ir_qpoints() is deprecated." + "Use GridPoints.qpoints attribute.", + DeprecationWarning, + ) return self.qpoints @property @@ -288,9 +316,11 @@ class GridPoints(object): def get_ir_grid_weights(self): """Return weights of ir-grid points.""" - warnings.warn("GridPoints.get_ir_grid_weights() is deprecated." - "Use GridPoints.weights attribute.", - DeprecationWarning) + warnings.warn( + "GridPoints.get_ir_grid_weights() is deprecated." + "Use GridPoints.weights attribute.", + DeprecationWarning, + ) return self.weights @property @@ -300,23 +330,24 @@ class GridPoints(object): def get_grid_mapping_table(self): """Return grid index mapping table.""" - warnings.warn("GridPoints.get_grid_mapping_table() is deprecated." - "Use GridPoints.grid_mapping_table attribute.", - DeprecationWarning) + warnings.warn( + "GridPoints.get_grid_mapping_table() is deprecated." + "Use GridPoints.grid_mapping_table attribute.", + DeprecationWarning, + ) return self.grid_mapping_table def _set_grid_points(self): if self._is_mesh_symmetry and self._has_mesh_symmetry(): - self._set_ir_qpoints(self._rotations, - is_time_reversal=self._is_time_reversal) + self._set_ir_qpoints( + self._rotations, is_time_reversal=self._is_time_reversal + ) else: - self._set_ir_qpoints([np.eye(3, dtype='intc')], - is_time_reversal=self._is_time_reversal) + self._set_ir_qpoints( + [np.eye(3, dtype="intc")], is_time_reversal=self._is_time_reversal + ) - def _shift2boolean(self, - q_mesh_shift, - is_gamma_center=False, - tolerance=1e-5): + def _shift2boolean(self, q_mesh_shift, is_gamma_center=False, tolerance=1e-5): """Return bools of with or without half-shifts. Parameters @@ -326,9 +357,9 @@ class GridPoints(object): """ if q_mesh_shift is None: - shift = np.zeros(3, dtype='double') + shift = np.zeros(3, dtype="double") else: - shift = np.array(q_mesh_shift, dtype='double') + shift = np.array(q_mesh_shift, dtype="double") diffby2 = np.abs(shift * 2 - np.rint(shift * 2)) @@ -337,8 +368,7 @@ class GridPoints(object): if is_gamma_center: is_shift = list(diff > 0.1) else: # Monkhorst-pack - is_shift = list(np.logical_xor((diff > 0.1), - (self._mesh % 2 == 0)) * 1) + is_shift = list(np.logical_xor((diff > 0.1), (self._mesh % 2 == 0)) * 1) else: is_shift = None @@ -349,32 +379,32 @@ class GridPoints(object): return False m = self._mesh mesh_equiv = [m[1] == m[2], m[2] == m[0], m[0] == m[1]] - lattice_equiv = get_lattice_vector_equivalence( - [r.T for r in self._rotations]) + lattice_equiv = get_lattice_vector_equivalence([r.T for r in self._rotations]) return np.extract(lattice_equiv, mesh_equiv).all() def _fit_qpoints_in_BZ(self): - qpoint_set_in_BZ = get_qpoints_in_Brillouin_zone(self._rec_lat, - self._ir_qpoints) - qpoints_in_BZ = np.array([q_set[0] for q_set in qpoint_set_in_BZ], - dtype='double', order='C') + qpoint_set_in_BZ = get_qpoints_in_Brillouin_zone( + self._rec_lat, self._ir_qpoints + ) + qpoints_in_BZ = np.array( + [q_set[0] for q_set in qpoint_set_in_BZ], dtype="double", order="C" + ) self._ir_qpoints = qpoints_in_BZ - def _set_ir_qpoints(self, - rotations, - is_time_reversal=True): + def _set_ir_qpoints(self, rotations, is_time_reversal=True): grid_mapping_table, grid_address = get_stabilized_reciprocal_mesh( self._mesh, rotations, is_shift=self._is_shift, is_time_reversal=is_time_reversal, - is_dense=True) + is_dense=True, + ) # Currently 'intc', but will be 'int_' in next major version. - if int(__version__.split('.')[0]) < 3: - dtype = 'intc' + if int(__version__.split(".")[0]) < 3: + dtype = "intc" else: - dtype = 'int_' + dtype = "int_" if self._fit_in_BZ: grid_address, _ = relocate_BZ_grid_address( @@ -382,25 +412,29 @@ class GridPoints(object): self._mesh, self._rec_lat, is_shift=self._is_shift, - is_dense=True) - self._grid_address = np.array(grid_address[:np.prod(self._mesh)], - dtype=dtype, order='C') + is_dense=True, + ) + self._grid_address = np.array( + grid_address[: np.prod(self._mesh)], dtype=dtype, order="C" + ) else: - self._grid_address = np.array(grid_address, - dtype=dtype, order='C') + self._grid_address = np.array(grid_address, dtype=dtype, order="C") - (self._ir_grid_points, - self._ir_weights) = extract_ir_grid_points(grid_mapping_table) + (self._ir_grid_points, self._ir_weights) = extract_ir_grid_points( + grid_mapping_table + ) shift = np.array(self._is_shift) * 0.5 self._ir_qpoints = np.array( (self._grid_address[self._ir_grid_points] + shift) / self._mesh, - dtype='double', order='C') + dtype="double", + order="C", + ) self._grid_mapping_table = grid_mapping_table -class GeneralizedRegularGridPoints(object): +class GeneralizedRegularGridPoints: """Generalized regular grid points. Method strategy in suggest mode @@ -448,13 +482,15 @@ class GeneralizedRegularGridPoints(object): """ - def __init__(self, - cell, - length, - suggest=True, - is_time_reversal=True, - x_fastest=True, - symprec=1e-5): + def __init__( + self, + cell, + length, + suggest=True, + is_time_reversal=True, + x_fastest=True, + symprec=1e-5, + ): """Init method. Parameters @@ -488,11 +524,12 @@ class GeneralizedRegularGridPoints(object): self._generate_grid_points() self._generate_q_points() self._reciprocal_operations = get_reciprocal_operations( - self._sym_dataset['rotations'], + self._sym_dataset["rotations"], self._transformation_matrix, self._snf.D, self._snf.Q, - is_time_reversal=self._is_time_reversal) + is_time_reversal=self._is_time_reversal, + ) @property def grid_address(self): @@ -531,8 +568,7 @@ class GeneralizedRegularGridPoints(object): def _prepare(self, cell, length, symprec): """Define grid generating matrix and run the SNF.""" - self._sym_dataset = get_symmetry_dataset( - cell.totuple(), symprec=symprec) + self._sym_dataset = get_symmetry_dataset(cell.totuple(), symprec=symprec) if self._suggest: self._set_grid_matrix_by_std_primitive_cell(cell, length) else: @@ -542,64 +578,65 @@ class GeneralizedRegularGridPoints(object): def _set_grid_matrix_by_std_primitive_cell(self, cell, length): """Grid generating matrix based on standeardized primitive cell.""" - tmat = self._sym_dataset['transformation_matrix'] - centring = self._sym_dataset['international'][0] + tmat = self._sym_dataset["transformation_matrix"] + centring = self._sym_dataset["international"][0] pmat = get_primitive_matrix_by_centring(centring) conv_lat = np.dot(np.linalg.inv(tmat).T, cell.cell) num_cells = np.prod(length2mesh(length, conv_lat)) self._mesh_numbers = estimate_supercell_matrix( self._sym_dataset, - max_num_atoms=num_cells * len(self._sym_dataset['std_types'])) + max_num_atoms=num_cells * len(self._sym_dataset["std_types"]), + ) inv_pmat = np.linalg.inv(pmat) inv_pmat_int = np.rint(inv_pmat).astype(int) assert (np.abs(inv_pmat - inv_pmat_int) < 1e-5).all() # transpose in reciprocal space self._grid_matrix = np.array( - (inv_pmat_int * self._mesh_numbers).T, dtype='int_', order='C') + (inv_pmat_int * self._mesh_numbers).T, dtype="int_", order="C" + ) # From input lattice to the primitive lattice in real space self._transformation_matrix = np.array( - np.dot(np.linalg.inv(tmat), pmat), dtype='double', order='C') + np.dot(np.linalg.inv(tmat), pmat), dtype="double", order="C" + ) def _set_grid_matrix_by_input_cell(self, input_cell, length): """Grid generating matrix based on input cell.""" - pointgroup = get_pointgroup(self._sym_dataset['rotations']) + pointgroup = get_pointgroup(self._sym_dataset["rotations"]) # tmat: From input lattice to point group preserving lattice tmat = pointgroup[2] lattice = np.dot(input_cell.cell.T, tmat).T num_cells = np.prod(length2mesh(length, lattice)) self._mesh_numbers = estimate_supercell_matrix_from_pointgroup( - pointgroup[1], lattice, num_cells) + pointgroup[1], lattice, num_cells + ) # transpose in reciprocal space self._grid_matrix = np.array( - np.multiply(tmat, self._mesh_numbers).T, dtype='int_', order='C') - self._transformation_matrix = np.eye(3, dtype='double', order='C') + np.multiply(tmat, self._mesh_numbers).T, dtype="int_", order="C" + ) + self._transformation_matrix = np.eye(3, dtype="double", order="C") def _generate_grid_points(self): d = np.diagonal(self._snf.D) if self._x_fastest: # x runs fastest. - z, y, x = np.meshgrid(range(d[2]), range(d[1]), range(d[0]), - indexing='ij') + z, y, x = np.meshgrid(range(d[2]), range(d[1]), range(d[0]), indexing="ij") else: # z runs fastest. - x, y, z = np.meshgrid(range(d[0]), range(d[1]), range(d[2]), - indexing='ij') - self._grid_address = np.array(np.c_[x.ravel(), y.ravel(), z.ravel()], - dtype='int_', order='C') + x, y, z = np.meshgrid(range(d[0]), range(d[1]), range(d[2]), indexing="ij") + self._grid_address = np.array( + np.c_[x.ravel(), y.ravel(), z.ravel()], dtype="int_", order="C" + ) def _generate_q_points(self): D_inv = np.linalg.inv(self._snf.D) - qpoints = np.dot( - self._grid_address, np.dot(self._snf.Q, D_inv).T) + qpoints = np.dot(self._grid_address, np.dot(self._snf.Q, D_inv).T) qpoints -= np.rint(qpoints) self._qpoints = qpoints -def get_reciprocal_operations(rotations, - transformation_matrix, - D, - Q, - is_time_reversal=True): +def get_reciprocal_operations( + rotations, transformation_matrix, D, Q, is_time_reversal=True +): """Generate reciprocal rotation matrices. Collect unique real space rotation matrices and transpose them. @@ -643,7 +680,8 @@ def get_reciprocal_operations(rotations, unique_rots.append(_r_int) ptg_ops, rec_ops = get_pointgroup_operations( - unique_rots, is_time_reversal=is_time_reversal) + unique_rots, is_time_reversal=is_time_reversal + ) Q_inv = np.linalg.inv(Q) rec_ops_Q = [] @@ -655,4 +693,4 @@ def get_reciprocal_operations(rotations, assert abs(determinant(_r_int)) == 1 rec_ops_Q.append(_r_int) - return np.array(rec_ops_Q, dtype='int_', order='C') + return np.array(rec_ops_Q, dtype="int_", order="C") diff --git a/phonopy/structure/snf.py b/phonopy/structure/snf.py index 6b835b8a..5d7a63cc 100644 --- a/phonopy/structure/snf.py +++ b/phonopy/structure/snf.py @@ -1,3 +1,4 @@ +"""Calculation of Smith normal form of 3x3 matrix.""" # Copyright (C) 2020 Atsushi Togo # All rights reserved. # @@ -39,8 +40,8 @@ import numpy as np # Smith normal form for 3x3 integer matrix # This code is maintained at https://github.com/atztogo/snf3x3. # -class SNF3x3(object): - """Smith normal form for 3x3 matrix +class SNF3x3: + """Smith normal form for 3x3 matrix. Input 3x3 interger matrix A is transformed to 3x3 diagonal interger matrix (D) by two 3x3 interger matrices P and Q, which is written as @@ -67,7 +68,7 @@ class SNF3x3(object): """ def __init__(self, A): - """ + """Init method. Parameters ---------- @@ -76,9 +77,8 @@ class SNF3x3(object): shape=(3, 3) """ - - self._A_orig = np.array(A, dtype='int_', order='C') - self._A = np.array(A, dtype='int_', order='C') + self._A_orig = np.array(A, dtype="int_", order="C") + self._A = np.array(A, dtype="int_", order="C") self._Ps = [] self._Qs = [] self._L = [] @@ -88,6 +88,7 @@ class SNF3x3(object): self._attempt = 0 def run(self): + """Calculate SNF.""" for i in self: pass @@ -95,9 +96,11 @@ class SNF3x3(object): assert (A == self._A).all() def __iter__(self): + """Define iterator over calculation steps.""" return self def __next__(self): + """Calculate an algorithm step.""" self._attempt += 1 if self._first(): if self._second(): @@ -105,23 +108,24 @@ class SNF3x3(object): raise StopIteration return self._attempt - def next(self): - self.__next__() - @property def A(self): + """Return A of D = PAQ.""" return self._A @property def D(self): + """Return D of D = PAQ.""" return self._D @property def P(self): + """Return P of D = PAQ.""" return self._P @property def Q(self): + """Return Q of D = PAQ.""" return self._Q def _first(self): @@ -171,22 +175,20 @@ class SNF3x3(object): return -1 def _first_finalize(self): - """Set zeros along the first colomn except for A[0, 0] + """Set zeros along the first colomn except for A[0, 0]. This is possible only when A[1,0] and A[2,0] are dividable by A[0,0]. """ - A = self._A - L = np.eye(3, dtype='int_') + L = np.eye(3, dtype="int_") L[1, 0] = -A[1, 0] // A[0, 0] L[2, 0] = -A[2, 0] // A[0, 0] self._L.append(L.copy()) self._A[:] = np.dot(L, self._A) def _second(self): - """Find Smith normal form for Right-low 2x2 matrix""" - + """Find Smith normal form for Right-low 2x2 matrix.""" self._second_one_loop() A = self._A if A[2, 1] == 0: @@ -210,12 +212,11 @@ class SNF3x3(object): self._A[:] = self._A.T def _second_column(self): - """Right-low 2x2 matrix + """Right-low 2x2 matrix. Assume elements in first row and column are all zero except for A[0,0]. """ - if self._A[1, 1] == 0 and self._A[2, 1] != 0: self._swap_rows(1, 2) @@ -228,14 +229,13 @@ class SNF3x3(object): self._set_zero(1, 2, A[1, 1], A[2, 1], r, s, t) def _second_finalize(self): - """Set zero at A[2, 1] + """Set zero at A[2, 1]. This is possible only when A[2,1] is dividable by A[1,1]. """ - A = self._A - L = np.eye(3, dtype='int_') + L = np.eye(3, dtype="int_") L[2, 1] = -A[2, 1] // A[1, 1] self._L.append(L.copy()) self._A[:] = np.dot(L, self._A) @@ -271,7 +271,7 @@ class SNF3x3(object): self._A[:] = self._A.T def _disturb_rows(self, i, j): - L = np.eye(3, dtype='int_') + L = np.eye(3, dtype="int_") L[i, i] = 1 L[i, j] = 1 L[j, i] = 0 @@ -290,13 +290,12 @@ class SNF3x3(object): self._A[:] = self._A.T def _swap_rows(self, i, j): - """Swap i and j rows + """Swap i and j rows. As the side effect, determinant flips. """ - - L = np.eye(3, dtype='int_') + L = np.eye(3, dtype="int_") L[i, i] = 0 L[j, j] = 0 L[i, j] = 1 @@ -305,22 +304,20 @@ class SNF3x3(object): self._A[:] = np.dot(L, self._A) def _flip_sign_row(self, i): - """Multiply -1 for all elements in row""" - - L = np.eye(3, dtype='int_') + """Multiply -1 for all elements in row.""" + L = np.eye(3, dtype="int_") L[i, i] = -1 self._L.append(L.copy()) self._A[:] = np.dot(L, self._A) def _set_zero(self, i, j, a, b, r, s, t): - """Let A[i, j] be zero based on Bezout's identity + """Let A[i, j] be zero based on Bezout's identity. - [ii ij] - [ji jj] is a (k,k) minor of original 3x3 matrix. + [ii ij] + [ji jj] is a (k,k) minor of original 3x3 matrix. """ - - L = np.eye(3, dtype='int_') + L = np.eye(3, dtype="int_") L[i, i] = s L[i, j] = t L[j, i] = -b // r @@ -329,10 +326,10 @@ class SNF3x3(object): self._A[:] = np.dot(L, self._A) def _set_PQ(self): - P = np.eye(3, dtype='int_') + P = np.eye(3, dtype="int_") for _P in self._Ps: P = np.dot(_P, P) - Q = np.eye(3, dtype='int_') + Q = np.eye(3, dtype="int_") for _Q in self._Qs: Q = np.dot(Q, _Q.T) @@ -345,21 +342,28 @@ class SNF3x3(object): self._D = self._A.copy() def _det(self, m): - return (m[0, 0] * (m[1, 1] * m[2, 2] - m[1, 2] * m[2, 1]) - + m[0, 1] * (m[1, 2] * m[2, 0] - m[1, 0] * m[2, 2]) - + m[0, 2] * (m[1, 0] * m[2, 1] - m[1, 1] * m[2, 0])) + return ( + m[0, 0] * (m[1, 1] * m[2, 2] - m[1, 2] * m[2, 1]) + + m[0, 1] * (m[1, 2] * m[2, 0] - m[1, 0] * m[2, 2]) + + m[0, 2] * (m[1, 0] * m[2, 1] - m[1, 1] * m[2, 0]) + ) def xgcd(vals): + """Calculate extended greatest commond divisor.""" _xgcd = Xgcd(vals) return _xgcd.run() -class Xgcd(object): +class Xgcd: + """Class to implement extended Euclidean algorithm.""" + def __init__(self, vals): - self._vals = np.array(vals, dtype='intc') + """Init method.""" + self._vals = np.array(vals, dtype="intc") def run(self): + """Calculate extended GCD.""" r0, r1 = self._vals s0 = 1 s1 = 0 @@ -372,7 +376,7 @@ class Xgcd(object): assert r0 == self._vals[0] * s0 + self._vals[1] * t0 - self._rst = np.array([r0, s0, t0], dtype='intc') + self._rst = np.array([r0, s0, t0], dtype="intc") return self._rst @@ -391,6 +395,7 @@ class Xgcd(object): return r1, r2, s1, s2, t1, t2 def __str__(self): + """Show GCD relation.""" v = self._vals r, s, t = self._rst return "%d = %d * (%d) + %d * (%d)" % (r, v[0], s, v[1], t) diff --git a/phonopy/structure/symmetry.py b/phonopy/structure/symmetry.py index e277c239..3df2c6d6 100644 --- a/phonopy/structure/symmetry.py +++ b/phonopy/structure/symmetry.py @@ -1,3 +1,4 @@ +"""Crystal symmetry routines.""" # Copyright (C) 2011 Atsushi Togo # All rights reserved. # @@ -32,16 +33,25 @@ # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. -import numpy as np import warnings + +import numpy as np import spglib -from phonopy.structure.cells import (get_primitive, get_supercell, - compute_all_sg_permutations) + from phonopy.harmonic.force_constants import similarity_transformation +from phonopy.structure.atoms import PhonopyAtoms +from phonopy.structure.cells import ( + compute_all_sg_permutations, + get_primitive, + get_supercell, +) -class Symmetry(object): - def __init__(self, cell, symprec=1e-5, is_symmetry=True): +class Symmetry: + """Class to find and store crystal symmetry information.""" + + def __init__(self, cell: PhonopyAtoms, symprec=1e-5, is_symmetry=True): + """Init method.""" self._cell = cell self._symprec = symprec @@ -67,9 +77,10 @@ class Symmetry(object): self._set_symmetry_dataset() else: self._set_symmetry_operations_with_magmoms() - (self._pointgroup_operations, - self._reciprocal_operations) = get_pointgroup_operations( - self._symmetry_operations['rotations']) + ( + self._pointgroup_operations, + self._reciprocal_operations, + ) = get_pointgroup_operations(self._symmetry_operations["rotations"]) ptg_symbol = spglib.get_pointgroup(self._pointgroup_operations)[0] self._pointgroup = ptg_symbol.strip() self._set_atomic_permutations() @@ -78,54 +89,109 @@ class Symmetry(object): @property def symmetry_operations(self): + """Return symmetry operations. + + Returns + ------- + dict + 'rotations': ndarray + Matrix parts. + shape(num_operations, 3, 3), dtype='intc', + 'translations': ndarray + Vector parts. + shape(num_operations, 3), dtype='double', + + """ return self._symmetry_operations def get_symmetry_operations(self): + """Return symmetry operations.""" + warnings.warn( + "Symmetry.get_symmetry_operations() is deprecated." + "Use symmetry_operations attribute.", + DeprecationWarning, + ) return self.symmetry_operations def get_symmetry_operation(self, operation_number): + """Return one symmetry operation.""" operation = self._symmetry_operations - return {'rotations': operation['rotations'][operation_number], - 'translations': operation['translations'][operation_number]} + return { + "rotations": operation["rotations"][operation_number], + "translations": operation["translations"][operation_number], + } @property def pointgroup_operations(self): + """Return crystallographic point group operations.""" return self._pointgroup_operations def get_pointgroup_operations(self): + """Return crystallographic point group operations.""" + warnings.warn( + "Symmetry.get_pointgroup_operations() is deprecated." + "Use pointgroup_operations attribute.", + DeprecationWarning, + ) return self.pointgroup_operations @property def pointgroup_symbol(self): + """Return symbol of crystallographic point group.""" return self._pointgroup def get_pointgroup(self): + """Return symbol of crystallographic point group.""" + warnings.warn( + "Symmetry.get_pointgroup() is deprecated." + "Use pointgroup_symbol attribute.", + DeprecationWarning, + ) return self._pointgroup def get_international_table(self): + """Return international symbol of space group.""" return self._international_table def get_Wyckoff_letters(self): + """Return Wycloff letters.""" return self._wyckoff_letters @property def dataset(self): - """Return spglib dataset""" + """Return spglib dataset. + + This is raw data of symmetry. + + """ return self._dataset def get_dataset(self): + """Return spglib dataset.""" + warnings.warn( + "Symmetry.get_dataset() is deprecated." "Use dataset attribute.", + DeprecationWarning, + ) return self.dataset def get_independent_atoms(self): - """Return symmetrically unique atoms""" + """Return symmetrically unique atoms.""" return self._independent_atoms def get_map_atoms(self): - """Return equivalent_atoms of spglib dataset""" + """Return equivalent_atoms of spglib dataset. + + Returns + ------- + spglib_dataset["equivalent_atoms"] + e.g., + [0, 0, 0, 0, 4, 4, 4, 4] + + """ return self._map_atoms def get_map_operations(self): - """ + """Return symmetry operation indices that map to respective equivalent atoms. Returns ------- @@ -137,21 +203,18 @@ class Symmetry(object): shape=(atoms,), dtype='intc' """ - return self._map_operations def get_site_symmetry(self, atom_number): - positions = self._cell.get_scaled_positions() - lattice = self._cell.get_cell() - rotations = self._symmetry_operations['rotations'] - translations = self._symmetry_operations['translations'] + """Return matrix parts of site symmetry operations.""" + positions = self._cell.scaled_positions + lattice = self._cell.cell + rotations = self._symmetry_operations["rotations"] + translations = self._symmetry_operations["translations"] - return self._get_site_symmetry(atom_number, - lattice, - positions, - rotations, - translations, - self._symprec) + return self._get_site_symmetry( + atom_number, lattice, positions, rotations, translations, self._symprec + ) @property def tolerance(self): @@ -160,9 +223,11 @@ class Symmetry(object): def get_symmetry_tolerance(self): """Return symmetry tolerance.""" - warnings.warn("Symmetry.get_symmetry_tolerance() is deprecated." - "Use Symmetry.tolerance attribute instead.", - DeprecationWarning) + warnings.warn( + "Symmetry.get_symmetry_tolerance() is deprecated." + "Use tolerance attribute instead.", + DeprecationWarning, + ) return self.tolerance @property @@ -173,14 +238,17 @@ class Symmetry(object): q' = Rq This is transpose of that shown in ITA (q' = qR). + """ return self._reciprocal_operations def get_reciprocal_operations(self): """Return reciprocal space point group operations.""" - warnings.warn("Symmetry.get_reciprocal_operations() is deprecated." - "Use Symmetry.reciprocal_operations attribute instead.", - DeprecationWarning) + warnings.warn( + "Symmetry.get_reciprocal_operations() is deprecated." + "Use reciprocal_operations attribute instead.", + DeprecationWarning, + ) return self.reciprocal_operations @property @@ -196,31 +264,29 @@ class Symmetry(object): def get_atomic_permutations(self): """Return atomic index permutations by space group operations.""" - warnings.warn("Symmetry.get_atomic_permutations() is deprecated." - "Use Symmetry.atomic_permutations attribute instead.", - DeprecationWarning) + warnings.warn( + "Symmetry.get_atomic_permutations() is deprecated." + "Use atomic_permutations attribute instead.", + DeprecationWarning, + ) return self.atomic_permutations def _set_atomic_permutations(self): positions = self._cell.scaled_positions - lattice = np.array(self._cell.cell.T, - dtype='double', order='C') - rotations = self._symmetry_operations['rotations'] - translations = self._symmetry_operations['translations'] + lattice = np.array(self._cell.cell.T, dtype="double", order="C") + rotations = self._symmetry_operations["rotations"] + translations = self._symmetry_operations["translations"] self._atomic_permutations = compute_all_sg_permutations( positions, # scaled positions rotations, # scaled translations, # scaled lattice, # column vectors - self._symprec) + self._symprec, + ) - def _get_site_symmetry(self, - atom_number, - lattice, - positions, - rotations, - translations, - symprec): + def _get_site_symmetry( + self, atom_number, lattice, positions, rotations, translations, symprec + ): pos = positions[atom_number] site_symmetries = [] @@ -232,46 +298,50 @@ class Symmetry(object): if np.linalg.norm(diff) < symprec: site_symmetries.append(r) - return np.array(site_symmetries, dtype='intc') + return np.array(site_symmetries, dtype="intc") def _set_symmetry_dataset(self): - self._dataset = spglib.get_symmetry_dataset(self._cell.totuple(), - self._symprec) + self._dataset = spglib.get_symmetry_dataset(self._cell.totuple(), self._symprec) self._symmetry_operations = { - 'rotations': self._dataset['rotations'], - 'translations': self._dataset['translations']} + "rotations": self._dataset["rotations"], + "translations": self._dataset["translations"], + } self._international_table = "%s (%d)" % ( - self._dataset['international'], self._dataset['number']) - self._wyckoff_letters = self._dataset['wyckoffs'] + self._dataset["international"], + self._dataset["number"], + ) + self._wyckoff_letters = self._dataset["wyckoffs"] - self._map_atoms = self._dataset['equivalent_atoms'] + self._map_atoms = self._dataset["equivalent_atoms"] def _set_symmetry_operations_with_magmoms(self): - self._symmetry_operations = spglib.get_symmetry(self._cell.totuple(), - symprec=self._symprec) - self._map_atoms = self._symmetry_operations['equivalent_atoms'] + self._symmetry_operations = spglib.get_symmetry( + self._cell.totuple(), symprec=self._symprec + ) + self._map_atoms = self._symmetry_operations["equivalent_atoms"] def _set_independent_atoms(self): indep_atoms = [] for i, atom_map in enumerate(self._map_atoms): if i == atom_map: indep_atoms.append(i) - self._independent_atoms = np.array(indep_atoms, dtype='intc') + self._independent_atoms = np.array(indep_atoms, dtype="intc") def _set_map_operations(self): - warnings.warn("Symmetry._set_map_operations is deprecated." - "This was replaced by " - "_get_map_operations_from_permutations.", - DeprecationWarning) + warnings.warn( + "Symmetry._set_map_operations is deprecated." + "This was replaced by " + "_get_map_operations_from_permutations.", + DeprecationWarning, + ) ops = self._symmetry_operations pos = self._cell.scaled_positions lattice = self._cell.cell - map_operations = np.zeros(len(pos), dtype='intc') + map_operations = np.zeros(len(pos), dtype="intc") for i, eq_atom in enumerate(self._map_atoms): - for j, (r, t) in enumerate(zip(ops['rotations'], - ops['translations'])): + for j, (r, t) in enumerate(zip(ops["rotations"], ops["translations"])): diff = np.dot(pos[i], r.T) + t - pos[eq_atom] diff -= np.rint(diff) dist = np.linalg.norm(np.dot(diff, lattice)) @@ -282,7 +352,7 @@ class Symmetry(object): def _get_map_operations_from_permutations(self): perm = self._atomic_permutations - map_operations = np.zeros(perm.shape[1], dtype='intc') + map_operations = np.zeros(perm.shape[1], dtype="intc") for i, eq_atom in enumerate(self._map_atoms): match = np.where(perm[:, i] == eq_atom)[0] assert len(match) != 0 @@ -293,7 +363,7 @@ class Symmetry(object): translations = [] rotations = [] - if 'get_supercell_to_unitcell_map' in dir(self._cell): + if "get_supercell_to_unitcell_map" in dir(self._cell): s2u_map = self._cell.s2u_map positions = self._cell.scaled_positions @@ -307,39 +377,44 @@ class Symmetry(object): trans = p - positions[ipos0] trans -= np.floor(trans) translations.append(trans) - rotations.append(np.eye(3, dtype='intc')) + rotations.append(np.eye(3, dtype="intc")) self._map_atoms = s2u_map else: - rotations.append(np.eye(3, dtype='intc')) - translations.append(np.zeros(3, dtype='double')) + rotations.append(np.eye(3, dtype="intc")) + translations.append(np.zeros(3, dtype="double")) self._map_atoms = range(len(self._cell)) self._symmetry_operations = { - 'rotations': np.array(rotations, dtype='intc'), - 'translations': np.array(translations, dtype='double')} - self._international_table = 'P1 (1)' - self._wyckoff_letters = ['a'] * len(self._cell) + "rotations": np.array(rotations, dtype="intc"), + "translations": np.array(translations, dtype="double"), + } + self._international_table = "P1 (1)" + self._wyckoff_letters = ["a"] * len(self._cell) def get_pointgroup_operations(rotations, is_time_reversal=True): + """Return direct and reciprocal point group operations.""" ptg_ops = collect_unique_rotations(rotations) reciprocal_rotations = [rot.T for rot in ptg_ops] if is_time_reversal: exist_r_inv = False for rot in ptg_ops: - if (rot == -np.eye(3, dtype='intc')).all(): + if (rot == -np.eye(3, dtype="intc")).all(): exist_r_inv = True break if not exist_r_inv: reciprocal_rotations += [-rot.T for rot in ptg_ops] - return (np.array(ptg_ops, dtype='intc'), - np.array(reciprocal_rotations, dtype='intc')) + return ( + np.array(ptg_ops, dtype="intc"), + np.array(reciprocal_rotations, dtype="intc"), + ) def collect_unique_rotations(rotations): + """Collect unique rotations in input rotation matrices.""" ptg_ops = [] for rot in rotations: is_same = False @@ -354,7 +429,7 @@ def collect_unique_rotations(rotations): def get_lattice_vector_equivalence(point_symmetry): - """Return (b==c, c==a, a==b)""" + """Return (b==c, c==a, a==b).""" # primitive_vectors: column vectors equivalence = [False, False, False] @@ -375,50 +450,59 @@ def get_lattice_vector_equivalence(point_symmetry): return equivalence -def elaborate_borns_and_epsilon(ucell, - borns, - epsilon, - primitive_matrix=None, - supercell_matrix=None, - is_symmetry=True, - symmetrize_tensors=False, - symprec=1e-5): - """Symmetrize Born effective charges and dielectric constants and - extract Born effective charges of symmetrically independent atoms - for primitive cell. +def elaborate_borns_and_epsilon( + ucell, + borns, + epsilon, + primitive_matrix=None, + supercell_matrix=None, + is_symmetry=True, + symmetrize_tensors=False, + symprec=1e-5, +): + """Symmetrize Born effective charges and dielectric constants. + + Born effective charges of symmetrically independent atoms + for primitive cell are extracted. - Args: - ucell (Atoms): Unit cell structure - borns (np.array): Born effective charges of ucell - epsilon (np.array): Dielectric constant tensor + Parameters + ---------- + ucell : PhonopyAtoms + Unit cell structure + borns : array_like + Born effective charges of ucell + epsilon : array_like + Dielectric constant tensor - Returns: - (np.array) Born effective charges of symmetrically independent atoms - in primitive cell - (np.array) Dielectric constant - (np.array) Atomic index mapping table from supercell to primitive cell - of independent atoms + Returns + ------- + ndarray + Born effective charges of symmetrically independent atoms in primitive cell + Dielectric constant + ndarray + Atomic index mapping table from supercell to primitive cell + of independent atoms - Raises: - AssertionError: Inconsistency of number of atoms or Born effective - charges. + Raises + ------ + AssertionError + Inconsistency of number of atoms or Born effective charges. - Warning: - Broken symmetry of Born effective charges + Warning + ------- + Broken symmetry of Born effective charges """ - - assert len(borns) == len(ucell), \ - "num_atom %d != len(borns) %d" % (len(ucell), len(borns)) + assert len(borns) == len(ucell), "num_atom %d != len(borns) %d" % ( + len(ucell), + len(borns), + ) if symmetrize_tensors: borns_, epsilon_ = symmetrize_borns_and_epsilon( - borns, - epsilon, - ucell, - symprec=symprec, - is_symmetry=is_symmetry) + borns, epsilon, ucell, symprec=symprec, is_symmetry=is_symmetry + ) else: borns_ = borns epsilon_ = epsilon @@ -428,20 +512,23 @@ def elaborate_borns_and_epsilon(ucell, primitive_matrix=primitive_matrix, supercell_matrix=supercell_matrix, is_symmetry=is_symmetry, - symprec=symprec) + symprec=symprec, + ) return borns_[indeps_in_unitcell].copy(), epsilon_, indeps_in_supercell -def symmetrize_borns_and_epsilon(borns, - epsilon, - ucell, - primitive_matrix=None, - primitive=None, - supercell_matrix=None, - symprec=1e-5, - is_symmetry=True): - """Symmetrize Born effective charges and dielectric tensor +def symmetrize_borns_and_epsilon( + borns, + epsilon, + ucell, + primitive_matrix=None, + primitive=None, + supercell_matrix=None, + symprec=1e-5, + is_symmetry=True, +): + """Symmetrize Born effective charges and dielectric tensor. Parameters ---------- @@ -481,21 +568,22 @@ def symmetrize_borns_and_epsilon(borns, By setting False, symmetrization can be switched off. Default is True. """ - lattice = ucell.cell u_sym = Symmetry(ucell, is_symmetry=is_symmetry, symprec=symprec) - rotations = u_sym.get_symmetry_operations()['rotations'] - translations = u_sym.get_symmetry_operations()['translations'] - ptg_ops = u_sym.get_pointgroup_operations() + rotations = u_sym.symmetry_operations["rotations"] + translations = u_sym.symmetry_operations["translations"] + ptg_ops = u_sym.pointgroup_operations epsilon_ = _symmetrize_2nd_rank_tensor(epsilon, ptg_ops, lattice) - borns_ = _take_average_of_borns(borns, rotations, translations, ucell, - symprec) + borns_ = _take_average_of_borns(borns, rotations, translations, ucell, symprec) if (abs(borns - borns_) > 0.1).any(): - lines = ["Symmetry of Born effective charge is largely broken. " - "The difference is:", - "%s" % (borns - borns_)] + lines = [ + "Symmetry of Born effective charge is largely broken. " + "The difference is:", + "%s" % (borns - borns_), + ] import warnings + warnings.warn("\n".join(lines)) if primitive_matrix is None and primitive is None: @@ -510,7 +598,8 @@ def symmetrize_borns_and_epsilon(borns, ucell, primitive_matrix=pmat, supercell_matrix=supercell_matrix, - symprec=symprec) + symprec=symprec, + ) idx = [scell.u2u_map[i] for i in scell.s2u_map[pcell.p2s_map]] borns_in_prim = borns_[idx].copy() @@ -560,24 +649,22 @@ def _get_mapping_between_cells(cell_from, cell_to, symprec=1e-5): def _symmetrize_2nd_rank_tensor(tensor, symmetry_operations, lattice): - sym_cart = [similarity_transformation(lattice.T, r) - for r in symmetry_operations] + sym_cart = [similarity_transformation(lattice.T, r) for r in symmetry_operations] sum_tensor = np.zeros_like(tensor) for sym in sym_cart: sum_tensor += similarity_transformation(sym, tensor) return sum_tensor / len(symmetry_operations) -def _extract_independent_atoms(ucell, - primitive_matrix=None, - supercell_matrix=None, - is_symmetry=True, - symprec=1e-5): +def _extract_independent_atoms( + ucell, primitive_matrix=None, supercell_matrix=None, is_symmetry=True, symprec=1e-5 +): scell, pcell = _get_supercell_and_primitive( ucell, primitive_matrix=primitive_matrix, supercell_matrix=supercell_matrix, - symprec=symprec) + symprec=symprec, + ) p_sym = Symmetry(pcell, is_symmetry=is_symmetry, symprec=symprec) s_indep_atoms = pcell.p2s_map[p_sym.get_independent_atoms()] u_indep_atoms = [scell.u2u_map[x] for x in s_indep_atoms] @@ -585,16 +672,15 @@ def _extract_independent_atoms(ucell, return s_indep_atoms, u_indep_atoms -def _get_supercell_and_primitive(ucell, - primitive_matrix=None, - supercell_matrix=None, - symprec=1e-5): +def _get_supercell_and_primitive( + ucell, primitive_matrix=None, supercell_matrix=None, symprec=1e-5 +): if primitive_matrix is None: pmat = np.eye(3) else: pmat = primitive_matrix if supercell_matrix is None: - smat = np.eye(3, dtype='intc') + smat = np.eye(3, dtype="intc") else: smat = supercell_matrix diff --git a/phonopy/structure/tetrahedron_method.py b/phonopy/structure/tetrahedron_method.py index 8d197002..ef352ec5 100644 --- a/phonopy/structure/tetrahedron_method.py +++ b/phonopy/structure/tetrahedron_method.py @@ -1,3 +1,4 @@ +"""Core routine of linear tetrahedon method on regular grid.""" # Copyright (C) 2013 Atsushi Togo # All rights reserved. # @@ -33,25 +34,33 @@ # POSSIBILITY OF SUCH DAMAGE. import numpy as np + try: import phonopy._phonopy as phonoc except ImportError: import sys + print("Phonopy C-extension has to be built properly.") sys.exit(1) -parallelepiped_vertices = np.array([[0, 0, 0], - [1, 0, 0], - [0, 1, 0], - [1, 1, 0], - [0, 0, 1], - [1, 0, 1], - [0, 1, 1], - [1, 1, 1]], dtype='int_', order='C') +parallelepiped_vertices = np.array( + [ + [0, 0, 0], + [1, 0, 0], + [0, 1, 0], + [1, 1, 0], + [0, 0, 1], + [1, 0, 1], + [0, 1, 1], + [1, 1, 1], + ], + dtype="int_", + order="C", +) def get_tetrahedra_relative_grid_address(microzone_lattice): - """Returns relative (differences of) grid addresses from the central + """Return relative (differences of) grid addresses from the central. Parameter --------- @@ -60,31 +69,28 @@ def get_tetrahedra_relative_grid_address(microzone_lattice): microzone_lattice = np.linalg.inv(cell.get_cell()) / mesh """ - - relative_grid_address = np.zeros((24, 4, 3), dtype='int_', order='C') + relative_grid_address = np.zeros((24, 4, 3), dtype="int_", order="C") phonoc.tetrahedra_relative_grid_address( - relative_grid_address, - np.array(microzone_lattice, dtype='double', order='C')) + relative_grid_address, np.array(microzone_lattice, dtype="double", order="C") + ) return relative_grid_address def get_all_tetrahedra_relative_grid_address(): - """Returns relative grid addresses dataset + """Return relative grid addresses dataset. This exists only for the test. """ - relative_grid_address = np.zeros((4, 24, 4, 3), dtype='int_') + relative_grid_address = np.zeros((4, 24, 4, 3), dtype="int_") phonoc.all_tetrahedra_relative_grid_address(relative_grid_address) return relative_grid_address -def get_tetrahedra_integration_weight(omegas, - tetrahedra_omegas, - function='I'): - """Returns integration weights +def get_tetrahedra_integration_weight(omegas, tetrahedra_omegas, function="I"): + """Return integration weights. Parameters ---------- @@ -98,34 +104,44 @@ def get_tetrahedra_integration_weight(omegas, 'J' is for intetration and 'I' is for its derivative. """ - if isinstance(omegas, float): return phonoc.tetrahedra_integration_weight( - omegas, - np.array(tetrahedra_omegas, dtype='double', order='C'), - function) + omegas, np.array(tetrahedra_omegas, dtype="double", order="C"), function + ) else: - integration_weights = np.zeros(len(omegas), dtype='double') + integration_weights = np.zeros(len(omegas), dtype="double") phonoc.tetrahedra_integration_weight_at_omegas( integration_weights, - np.array(omegas, dtype='double'), - np.array(tetrahedra_omegas, dtype='double', order='C'), - function) + np.array(omegas, dtype="double"), + np.array(tetrahedra_omegas, dtype="double", order="C"), + function, + ) return integration_weights -class TetrahedronMethod(object): - def __init__(self, - primitive_vectors=None, # column vectors - mesh=None, - lang='C'): +class TetrahedronMethod: + """Class to perform linear tetrahedron method on regular grid locally.""" + + def __init__(self, primitive_vectors=None, mesh=None, lang="C"): + """Init method. + + Parameters + ---------- + primitive_vectors : ndarray + a, b, c in column vectors. + shape=(3, 3) + mesh : array_like + Mesh numbers. + + """ if mesh is None: mesh = [1, 1, 1] if primitive_vectors is None: self._primitive_vectors = None else: - self._primitive_vectors = np.array( - primitive_vectors, dtype='double', order='C') / mesh + self._primitive_vectors = ( + np.array(primitive_vectors, dtype="double", order="C") / mesh + ) self._lang = lang self._vertices = None @@ -137,19 +153,27 @@ class TetrahedronMethod(object): self._set_relative_grid_addresses() self._integration_weight = None - def run(self, omegas, value='I'): - if self._lang == 'C': + def run(self, omegas, value="I"): + """Perform tetrahedron method. + + Parameters + ---------- + value : str of "I" or "J" + "I": Imaginary part (delta function). + "J": Integral function of imaginary part. + + """ + if self._lang == "C": self._run_c(omegas, value=value) else: self._run_py(omegas, value=value) def get_tetrahedra(self): - """ - Returns relative grid addresses at vertices of tetrahedra - """ + """Return relative grid addresses at vertices of tetrahedra.""" return self._relative_grid_addresses def get_unique_tetrahedra_vertices(self): + """Return unique grid indices in neighboring tetrahedra.""" unique_vertices = [] for adrs in self._relative_grid_addresses.reshape(-1, 3): found = False @@ -159,34 +183,36 @@ class TetrahedronMethod(object): break if not found: unique_vertices.append(adrs) - return np.array(unique_vertices, dtype='int_', order='C') + return np.array(unique_vertices, dtype="int_", order="C") def set_tetrahedra_omegas(self, tetrahedra_omegas): - """ + """Set values on vertices of tetrahedra. + tetrahedra_omegas: (24, 4) omegas at self._relative_grid_addresses + """ self._tetrahedra_omegas = tetrahedra_omegas def get_integration_weight(self): + """Return integration weights.""" return self._integration_weight - def _run_c(self, omegas, value='I'): + def _run_c(self, omegas, value="I"): self._integration_weight = get_tetrahedra_integration_weight( - omegas, - self._tetrahedra_omegas, - function=value) + omegas, self._tetrahedra_omegas, function=value + ) - def _run_py(self, omegas, value='I'): + def _run_py(self, omegas, value="I"): if isinstance(omegas, float) or isinstance(omegas, int): iw = self._get_integration_weight_py(omegas, value=value) else: - iw = np.zeros(len(omegas), dtype='double') + iw = np.zeros(len(omegas), dtype="double") for i, omega in enumerate(omegas): iw[i] = self._get_integration_weight_py(omega, value=value) self._integration_weight = iw - def _get_integration_weight_py(self, omega, value='I'): - if value == 'I': + def _get_integration_weight_py(self, omega, value="I"): + if value == "I": IJ = self._I gn = self._g else: @@ -196,9 +222,9 @@ class TetrahedronMethod(object): self._sort_indices = np.argsort(self._tetrahedra_omegas, axis=1) sum_value = 0.0 self._omega = omega - for omegas, indices, ci in zip(self._tetrahedra_omegas, - self._sort_indices, - self._central_indices): + for omegas, indices, ci in zip( + self._tetrahedra_omegas, self._sort_indices, self._central_indices + ): self._vertices_omegas = omegas[indices] # i_where = np.where(omega < self._vertices_omegas)[0] # if len(i_where): @@ -206,16 +232,16 @@ class TetrahedronMethod(object): # else: # i = 4 v = self._vertices_omegas - if (omega < v[0]): - sum_value += IJ(0, np.where(indices==ci)[0][0]) * gn(0) - elif (v[0] < omega and omega < v[1]): - sum_value += IJ(1, np.where(indices==ci)[0][0]) * gn(1) - elif (v[1] < omega and omega < v[2]): - sum_value += IJ(2, np.where(indices==ci)[0][0]) * gn(2) - elif (v[2] < omega and omega < v[3]): - sum_value += IJ(3, np.where(indices==ci)[0][0]) * gn(3) - elif (v[3] < omega): - sum_value += IJ(4, np.where(indices==ci)[0][0]) * gn(4) + if omega < v[0]: + sum_value += IJ(0, np.where(indices == ci)[0][0]) * gn(0) + elif v[0] < omega and omega < v[1]: + sum_value += IJ(1, np.where(indices == ci)[0][0]) * gn(1) + elif v[1] < omega and omega < v[2]: + sum_value += IJ(2, np.where(indices == ci)[0][0]) * gn(2) + elif v[2] < omega and omega < v[3]: + sum_value += IJ(3, np.where(indices == ci)[0][0]) * gn(3) + elif v[3] < omega: + sum_value += IJ(4, np.where(indices == ci)[0][0]) * gn(4) return sum_value / 6 @@ -240,10 +266,9 @@ class TetrahedronMethod(object): # 6: c + b 2, 4, 7 # 7: c + a + b 3, 5, 6 a, b, c = self._primitive_vectors.T - diag_vecs = np.array([ a + b + c, # 0-7 - -a + b + c, # 1-6 - a - b + c, # 2-5 - a + b - c]) # 3-4 + diag_vecs = np.array( + [a + b + c, -a + b + c, a - b + c, a + b - c] # 0-7 # 1-6 # 2-5 + ) # 3-4 shortest_index = np.argmin(np.sum(diag_vecs ** 2, axis=1)) # vertices = [np.zeros(3), a, b, a + b, c, c + a, c + b, c + a + b] if shortest_index == 0: @@ -264,18 +289,16 @@ class TetrahedronMethod(object): self._vertices = tetras def _set_relative_grid_addresses(self): - if self._lang == 'C': - rga = get_tetrahedra_relative_grid_address( - self._primitive_vectors) + if self._lang == "C": + rga = get_tetrahedra_relative_grid_address(self._primitive_vectors) self._relative_grid_addresses = rga else: self._create_tetrahedra() - relative_grid_addresses = np.zeros((24, 4, 3), dtype='int_') - central_indices = np.zeros(24, dtype='int_') + relative_grid_addresses = np.zeros((24, 4, 3), dtype="int_") + central_indices = np.zeros(24, dtype="int_") pos = 0 for i in range(8): - ppd_shifted = (parallelepiped_vertices - - parallelepiped_vertices[i]) + ppd_shifted = parallelepiped_vertices - parallelepiped_vertices[i] for tetra in self._vertices: if i in tetra: central_indices[pos] = np.where(tetra == i)[0][0] @@ -285,8 +308,9 @@ class TetrahedronMethod(object): self._central_indices = central_indices def _f(self, n, m): - return ((self._omega - self._vertices_omegas[m]) / - (self._vertices_omegas[n] - self._vertices_omegas[m])) + return (self._omega - self._vertices_omegas[m]) / ( + self._vertices_omegas[n] - self._vertices_omegas[m] + ) def _J(self, i, ci): if i == 0: @@ -399,51 +423,103 @@ class TetrahedronMethod(object): assert False def _n_0(self): - """omega < omega1""" + """n0. + + omega < omega1 + + """ return 0.0 def _n_1(self): - """omega1 < omega < omega2""" + """n1. + + omega1 < omega < omega2 + + """ return self._f(1, 0) * self._f(2, 0) * self._f(3, 0) def _n_2(self): - """omega2 < omega < omega3""" - return (self._f(3, 1) * self._f(2, 1) + - self._f(3, 0) * self._f(1, 3) * self._f(2, 1) + - self._f(3, 0) * self._f(2, 0) * self._f(1, 2)) + """n2. + + omega2 < omega < omega3 + + """ + return ( + self._f(3, 1) * self._f(2, 1) + + self._f(3, 0) * self._f(1, 3) * self._f(2, 1) + + self._f(3, 0) * self._f(2, 0) * self._f(1, 2) + ) def _n_3(self): - """omega2 < omega < omega3""" - return (1.0 - self._f(0, 3) * self._f(1, 3) * self._f(2, 3)) + """n3. + + omega2 < omega < omega3 + + """ + return 1.0 - self._f(0, 3) * self._f(1, 3) * self._f(2, 3) def _n_4(self): - """omega4 < omega""" + """n4. + + omega4 < omega + + """ return 1.0 def _g_0(self): - """omega < omega1""" + """g0. + + omega < omega1 + + """ return 0.0 def _g_1(self): - """omega1 < omega < omega2""" + """g1. + + omega1 < omega < omega2 + + """ # return 3 * self._n_1() / (self._omega - self._vertices_omegas[0]) - return (3 * self._f(1, 0) * self._f(2, 0) / - (self._vertices_omegas[3] - self._vertices_omegas[0])) + return ( + 3 + * self._f(1, 0) + * self._f(2, 0) + / (self._vertices_omegas[3] - self._vertices_omegas[0]) + ) def _g_2(self): - """omega2 < omega < omega3""" - return 3 / (self._vertices_omegas[3] - self._vertices_omegas[0]) * ( - self._f(1, 2) * self._f(2, 0) + - self._f(2, 1) * self._f(1, 3)) + """g2. + + omega2 < omega < omega3 + + """ + return ( + 3 + / (self._vertices_omegas[3] - self._vertices_omegas[0]) + * (self._f(1, 2) * self._f(2, 0) + self._f(2, 1) * self._f(1, 3)) + ) def _g_3(self): - """omega3 < omega < omega4""" + """g3. + + omega3 < omega < omega4 + + """ # return 3 * (1.0 - self._n_3()) / (self._vertices_omegas[3] - self._omega) - return (3 * self._f(1, 3) * self._f(2, 3) / - (self._vertices_omegas[3] - self._vertices_omegas[0])) + return ( + 3 + * self._f(1, 3) + * self._f(2, 3) + / (self._vertices_omegas[3] - self._vertices_omegas[0]) + ) def _g_4(self): - """omega4 < omega""" + """g4. + + omega4 < omega + + """ return 0.0 def _J_0(self): @@ -462,52 +538,88 @@ class TetrahedronMethod(object): return self._f(3, 0) / 4 def _J_20(self): - return (self._f(3, 1) * self._f(2, 1) + - self._f(3, 0) * self._f(1, 3) * self._f(2, 1) * - (1.0 + self._f(0, 3)) + - self._f(3, 0) * self._f(2, 0) * self._f(1, 2) * - (1.0 + self._f(0, 3) + self._f(0, 2))) / 4 / self._n_2() + return ( + ( + self._f(3, 1) * self._f(2, 1) + + self._f(3, 0) * self._f(1, 3) * self._f(2, 1) * (1.0 + self._f(0, 3)) + + self._f(3, 0) + * self._f(2, 0) + * self._f(1, 2) + * (1.0 + self._f(0, 3) + self._f(0, 2)) + ) + / 4 + / self._n_2() + ) def _J_21(self): - return (self._f(3, 1) * self._f(2, 1) * - (1.0 + self._f(1, 3) + self._f(1, 2)) + - self._f(3, 0) * self._f(1, 3) * self._f(2, 1) * - (self._f(1, 3) + self._f(1, 2)) + - self._f(3, 0) * self._f(2, 0) * self._f(1, 2) * - self._f(1, 2)) / 4 / self._n_2() + return ( + ( + self._f(3, 1) * self._f(2, 1) * (1.0 + self._f(1, 3) + self._f(1, 2)) + + self._f(3, 0) + * self._f(1, 3) + * self._f(2, 1) + * (self._f(1, 3) + self._f(1, 2)) + + self._f(3, 0) * self._f(2, 0) * self._f(1, 2) * self._f(1, 2) + ) + / 4 + / self._n_2() + ) def _J_22(self): - return (self._f(3, 1) * self._f(2, 1) * - self._f(2, 1) + - self._f(3, 0) * self._f(1, 3) * self._f(2, 1) * - self._f(2, 1) + - self._f(3, 0) * self._f(2, 0) * self._f(1, 2) * - (self._f(2, 1) + self._f(2, 0))) / 4 / self._n_2() + return ( + ( + self._f(3, 1) * self._f(2, 1) * self._f(2, 1) + + self._f(3, 0) * self._f(1, 3) * self._f(2, 1) * self._f(2, 1) + + self._f(3, 0) + * self._f(2, 0) + * self._f(1, 2) + * (self._f(2, 1) + self._f(2, 0)) + ) + / 4 + / self._n_2() + ) def _J_23(self): - return (self._f(3, 1) * self._f(2, 1) * - self._f(3, 1) + - self._f(3, 0) * self._f(1, 3) * self._f(2, 1) * - (self._f(3, 1) + self._f(3, 0)) + - self._f(3, 0) * self._f(2, 0) * self._f(1, 2) * - self._f(3, 0)) / 4 / self._n_2() + return ( + ( + self._f(3, 1) * self._f(2, 1) * self._f(3, 1) + + self._f(3, 0) + * self._f(1, 3) + * self._f(2, 1) + * (self._f(3, 1) + self._f(3, 0)) + + self._f(3, 0) * self._f(2, 0) * self._f(1, 2) * self._f(3, 0) + ) + / 4 + / self._n_2() + ) def _J_30(self): - return ((1.0 - self._f(0, 3) ** 2 * self._f(1, 3) * self._f(2, 3)) / - 4 / self._n_3()) + return ( + (1.0 - self._f(0, 3) ** 2 * self._f(1, 3) * self._f(2, 3)) / 4 / self._n_3() + ) def _J_31(self): - return ((1.0 - self._f(0, 3) * self._f(1, 3) ** 2 * self._f(2, 3)) / - 4 / self._n_3()) + return ( + (1.0 - self._f(0, 3) * self._f(1, 3) ** 2 * self._f(2, 3)) / 4 / self._n_3() + ) def _J_32(self): - return ((1.0 - self._f(0, 3) * self._f(1, 3) * self._f(2, 3) ** 2) / - 4 / self._n_3()) + return ( + (1.0 - self._f(0, 3) * self._f(1, 3) * self._f(2, 3) ** 2) / 4 / self._n_3() + ) def _J_33(self): - return ((1.0 - self._f(0, 3) * self._f(1, 3) * self._f(2, 3) * - (1.0 + self._f(3, 0) + self._f(3, 1) + self._f(3, 2))) / - 4 / self._n_3()) + return ( + ( + 1.0 + - self._f(0, 3) + * self._f(1, 3) + * self._f(2, 3) + * (1.0 + self._f(3, 0) + self._f(3, 1) + self._f(3, 2)) + ) + / 4 + / self._n_3() + ) def _J_4(self): return 0.25 @@ -528,28 +640,38 @@ class TetrahedronMethod(object): return self._f(3, 0) / 3 def _I_20(self): - return (self._f(0, 3) + - self._f(0, 2) * self._f(2, 0) * self._f(1, 2) / - (self._f(1, 2) * self._f(2, 0) + self._f(2, 1) * self._f(1, 3)) - ) / 3 + return ( + self._f(0, 3) + + self._f(0, 2) + * self._f(2, 0) + * self._f(1, 2) + / (self._f(1, 2) * self._f(2, 0) + self._f(2, 1) * self._f(1, 3)) + ) / 3 def _I_21(self): - return (self._f(1, 2) + - self._f(1, 3) ** 2 * self._f(2, 1) / - (self._f(1, 2) * self._f(2, 0) + self._f(2, 1) * self._f(1, 3)) - ) / 3 + return ( + self._f(1, 2) + + self._f(1, 3) ** 2 + * self._f(2, 1) + / (self._f(1, 2) * self._f(2, 0) + self._f(2, 1) * self._f(1, 3)) + ) / 3 def _I_22(self): - return (self._f(2, 1) + - self._f(2, 0) ** 2 * self._f(1, 2) / - (self._f(1, 2) * self._f(2, 0) + self._f(2, 1) * self._f(1, 3)) - ) / 3 + return ( + self._f(2, 1) + + self._f(2, 0) ** 2 + * self._f(1, 2) + / (self._f(1, 2) * self._f(2, 0) + self._f(2, 1) * self._f(1, 3)) + ) / 3 def _I_23(self): - return (self._f(3, 0) + - self._f(3, 1) * self._f(1, 3) * self._f(2, 1) / - (self._f(1, 2) * self._f(2, 0) + self._f(2, 1) * self._f(1, 3)) - ) / 3 + return ( + self._f(3, 0) + + self._f(3, 1) + * self._f(1, 3) + * self._f(2, 1) + / (self._f(1, 2) * self._f(2, 0) + self._f(2, 1) * self._f(1, 3)) + ) / 3 def _I_30(self): return self._f(0, 3) / 3 diff --git a/phonopy/unfolding/__init__.py b/phonopy/unfolding/__init__.py index 0d3b5fad..a11d8708 100644 --- a/phonopy/unfolding/__init__.py +++ b/phonopy/unfolding/__init__.py @@ -1,3 +1,4 @@ +"""Band unfolding routines.""" # Copyright (C) 2019 Atsushi Togo # All rights reserved. # @@ -31,5 +32,3 @@ # LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. - -from phonopy.unfolding.core import Unfolding diff --git a/phonopy/unfolding/core.py b/phonopy/unfolding/core.py index 26327b9d..2a44a573 100644 --- a/phonopy/unfolding/core.py +++ b/phonopy/unfolding/core.py @@ -1,3 +1,4 @@ +"""Band unfolding calculation.""" # Copyright (C) 2015 Atsushi Togo # All rights reserved. # @@ -32,16 +33,19 @@ # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. +import warnings + import numpy as np + from phonopy import Phonopy -from phonopy.harmonic.force_constants import compact_fc_to_full_fc from phonopy.harmonic.dynmat_to_fc import get_commensurate_points +from phonopy.harmonic.force_constants import compact_fc_to_full_fc from phonopy.structure.atoms import PhonopyAtoms from phonopy.structure.cells import get_supercell -class Unfolding(object): - """Calculation of a phonon unfolding method +class Unfolding: + """Calculation of a phonon unfolding method. Implementation of an unfolding method by P. B. Allen et al., Phys. Rev. B 87, 085322 (2013) @@ -73,12 +77,12 @@ class Unfolding(object): ---------- unfolding_weights : ndarray Unfolding weights. - shape=(qpoints, supercell atoms * 3), dtype='double', order='C' + shape=(qpoints in supercell, supercell atoms * 3), dtype='double', order='C' frequencies : ndarray Phonon frequencies at Gamma point of the supercell phonon. By unfolding, these are considered at the phonon frequencies at the specified qpoints but with the unfolding weights. - shape=(qpoints, supercell atoms * 3), dtype='double', order='C' + shape=(qpoints in supercell, supercell atoms * 3), dtype='double', order='C' commensurate_points : ndarray Commensurate points corresponding to ``supercell_matrix``. shape=(N, 3), dtype='double', order='C' @@ -86,13 +90,10 @@ class Unfolding(object): """ - def __init__(self, - phonon, - supercell_matrix, - ideal_positions, - atom_mapping, - qpoints): - """ + def __init__( + self, phonon, supercell_matrix, ideal_positions, atom_mapping, qpoints + ): + """Init method. Parameters ---------- @@ -115,10 +116,9 @@ class Unfolding(object): shape=(num_qpoints, 3), dtype='double' """ - self._phonon = self._get_supercell_phonon(phonon) - self._supercell_matrix = np.array(supercell_matrix, dtype='intc') - self._ideal_positions = np.array(ideal_positions, dtype='double') + self._supercell_matrix = np.array(supercell_matrix, dtype="intc") + self._ideal_positions = np.array(ideal_positions, dtype="double") self._qpoints_p = qpoints # in PBZ self._qpoints_s = self._get_qpoints_in_SBZ() # in SBZ self._symprec = self._phonon.symmetry.tolerance @@ -141,14 +141,17 @@ class Unfolding(object): self._set_index_map(atom_mapping) def __iter__(self): + """Define iterator over q-points.""" return self def run(self): + """Calculate band unfolding at all q-points.""" self.prepare() for x in self: pass def __next__(self): + """Calculate band unfolding at a q-point.""" if self._q_count == len(self._qpoints_s): self._eigvecs = None raise StopIteration @@ -158,35 +161,66 @@ class Unfolding(object): self._q_count += 1 return self._unfolding_weights[self._q_count - 1] - def next(self): - return self.__next__() - def prepare(self): + """Set up calculation.""" self._q_count = 0 self._unfolding_weights = np.zeros( - (len(self._qpoints_s), - len(self._phonon.supercell) * 3), dtype='double') + (len(self._qpoints_s), len(self._phonon.supercell) * 3), dtype="double" + ) self._frequencies = np.zeros_like(self._unfolding_weights) @property def commensurate_points(self): + """Return commensurate points. + + See details in Attributes. + + """ return self._comm_points def get_commensurate_points(self): + """Return commensurate points.""" + warnings.warn( + "Unfolding.get_commensurate_points() is deprecated. " + "Use commensurate_points attribute instaed.", + DeprecationWarning, + ) return self.commensurate_points @property def unfolding_weights(self): + """Return unfolding weights. + + See details in Attributes. + + """ return self._unfolding_weights def get_unfolding_weights(self): + """Return unfolding weights.""" + warnings.warn( + "Unfolding.get_unfolding_weights() is deprecated. " + "Use unfolding_weights attribute instaed.", + DeprecationWarning, + ) return self.unfolding_weights @property def frequencies(self): + """Return phonon frequencies. + + See details in Attributes. + + """ return self._frequencies def get_frequencies(self): + """Return phonon frequencies.""" + warnings.warn( + "Unfolding.get_frequencies() is deprecated. " + "Use frequencies attribute instaed.", + DeprecationWarning, + ) return self.frequencies def _get_qpoints_in_SBZ(self): @@ -195,7 +229,7 @@ class Unfolding(object): return qpoints def _set_translations(self): - """Set primitive translations in supercell + """Set primitive translations in supercell. _trans_s Translations with respect to supercell basis vectors @@ -205,17 +239,18 @@ class Unfolding(object): Number of the translations = det(supercel_matrix) """ - - pcell = PhonopyAtoms(numbers=[1], - scaled_positions=[[0, 0, 0]], - cell=np.diag([1, 1, 1])) + pcell = PhonopyAtoms( + numbers=[1], scaled_positions=[[0, 0, 0]], cell=np.diag([1, 1, 1]) + ) smat = self._supercell_matrix self._trans_s = get_supercell(pcell, smat).scaled_positions self._trans_p = np.dot(self._trans_s, self._supercell_matrix.T) self._N = len(self._trans_s) def _set_index_map(self, atom_mapping): - """T(r_i) in Eq.(3) is given as permutation of atom indices. + """Set atomic site index mapping. + + T(r_i) in Eq.(3) is given as permutation of atom indices. _index_set : ndarray For each translation (shift), atomic indices of the positions @@ -225,10 +260,9 @@ class Unfolding(object): shape=(num_trans, num_sites), dtype='intc' """ - lattice = self._phonon.supercell.cell natom = len(self._ideal_positions) - index_map_inv = np.zeros((self._N, natom), dtype='intc') + index_map_inv = np.zeros((self._N, natom), dtype="intc") for i, shift in enumerate(self._trans_s): for j, p in enumerate(self._ideal_positions - shift): # minus r_i diff = self._ideal_positions - p @@ -239,7 +273,7 @@ class Unfolding(object): index_map_inv[i, j] = k self._index_map_inv = index_map_inv - self._atom_mapping = np.zeros(len(atom_mapping), dtype='int') + self._atom_mapping = np.zeros(len(atom_mapping), dtype="int") for i, idx in enumerate(atom_mapping): if idx is None: self._atom_mapping[i] = -1 @@ -247,11 +281,10 @@ class Unfolding(object): self._atom_mapping[i] = idx def _solve_phonon(self): - self._phonon.run_qpoints(self._qpoints_s[self._q_count], - with_eigenvectors=True) + self._phonon.run_qpoints(self._qpoints_s[self._q_count], with_eigenvectors=True) qpt = self._phonon.get_qpoints_dict() - self._frequencies[self._q_count] = qpt['frequencies'][0] - eigvecs = qpt['eigenvectors'][0] + self._frequencies[self._q_count] = qpt["frequencies"][0] + eigvecs = qpt["eigenvectors"][0] if -1 in self._atom_mapping: shape = list(eigvecs.shape) @@ -262,7 +295,7 @@ class Unfolding(object): self._eigvecs = eigvecs def _get_unfolding_weights(self): - """Calculate Eq. (7) + """Calculate Eq. (7). k = K + G + g @@ -277,9 +310,8 @@ class Unfolding(object): with our choice of dynamical matrix. """ - eigvecs = self._eigvecs - dtype = "c%d" % (np.dtype('double').itemsize * 2) + dtype = "c%d" % (np.dtype("double").itemsize * 2) q_p = self._qpoints_p[self._q_count] # k q_s = self._qpoints_s[self._q_count] # K diff = q_p - np.dot(q_s, np.linalg.inv(self._supercell_matrix)) @@ -291,14 +323,11 @@ class Unfolding(object): if (np.abs(d) < 1e-5).all(): break - e = np.zeros((len(self._atom_mapping) * 3, eigvecs.shape[1]), - dtype=dtype) + e = np.zeros((len(self._atom_mapping) * 3, eigvecs.shape[1]), dtype=dtype) phases = np.exp(2j * np.pi * np.dot(self._trans_p, G)) - for phase, indices in zip( - phases, self._atom_mapping[self._index_map_inv]): - eig_indices = ( - np.c_[indices * 3, indices * 3 + 1, indices * 3 + 2]).ravel() + for phase, indices in zip(phases, self._atom_mapping[self._index_map_inv]): + eig_indices = (np.c_[indices * 3, indices * 3 + 1, indices * 3 + 2]).ravel() e += eigvecs[eig_indices, :] * phase e /= self._N weights = (e.conj() * e).sum(axis=0) @@ -320,25 +349,24 @@ class Unfolding(object): return weights.real def _get_supercell_phonon(self, ph_in): - """Returns Phonopy instance of supercell as the primitive""" - ph = Phonopy(ph_in.supercell, - supercell_matrix=[1, 1, 1], - primitive_matrix='P') + """Return Phonopy instance of supercell as the primitive.""" + ph = Phonopy(ph_in.supercell, supercell_matrix=[1, 1, 1], primitive_matrix="P") fc_shape = ph_in.force_constants.shape if fc_shape[0] == fc_shape[1]: # assume full fc ph.force_constants = ph_in.force_constants.copy() else: - ph.force_constants = compact_fc_to_full_fc( - ph_in, ph_in.force_constants) + ph.force_constants = compact_fc_to_full_fc(ph_in, ph_in.force_constants) if ph_in.nac_params: p2p = ph_in.primitive.p2p_map s2p = ph_in.primitive.s2p_map s2pp = [p2p[i] for i in s2p] - born_in = ph_in.nac_params['born'] + born_in = ph_in.nac_params["born"] born = [born_in[i] for i in s2pp] - nac_params = {'born': np.array(born, dtype='double', order='C'), - 'factor': ph_in.nac_params['factor'], - 'dielectric': ph_in.nac_params['dielectric'].copy()} + nac_params = { + "born": np.array(born, dtype="double", order="C"), + "factor": ph_in.nac_params["factor"], + "dielectric": ph_in.nac_params["dielectric"].copy(), + } ph.nac_params = nac_params return ph diff --git a/phonopy/units.py b/phonopy/units.py index 10d3b18c..43edfb5c 100644 --- a/phonopy/units.py +++ b/phonopy/units.py @@ -1,3 +1,4 @@ +"""Collection of physical units.""" # Copyright (C) 2011 Atsushi Togo # All rights reserved. # @@ -36,41 +37,51 @@ from math import pi, sqrt kb_J = 1.3806504e-23 # [J/K] PlanckConstant = 4.13566733e-15 # [eV s] -Hbar = PlanckConstant/(2*pi) # [eV s] +Hbar = PlanckConstant / (2 * pi) # [eV s] Avogadro = 6.02214179e23 SpeedOfLight = 299792458 # [m/s] AMU = 1.6605402e-27 # [kg] -Newton = 1.0 # [kg m / s^2] -Joule = 1.0 # [kg m^2 / s^2] +Newton = 1.0 # [kg m / s^2] +Joule = 1.0 # [kg m^2 / s^2] EV = 1.60217733e-19 # [J] -Angstrom = 1.0e-10 # [m] -THz = 1.0e12 # [/s] -Mu0 = 4.0e-7 * pi # [Hartree/m] -Epsilon0 = 1.0 / Mu0 / SpeedOfLight**2 # [C^2 / N m^2] +Angstrom = 1.0e-10 # [m] +THz = 1.0e12 # [/s] +Mu0 = 4.0e-7 * pi # [Hartree/m] +Epsilon0 = 1.0 / Mu0 / SpeedOfLight ** 2 # [C^2 / N m^2] Me = 9.10938215e-31 -Bohr = 4e10 * pi * Epsilon0 * Hbar**2 / Me # Bohr radius [A] 0.5291772 -Hartree = Me * EV / 16 / pi**2 / Epsilon0**2 / Hbar**2 # Hartree [eV] 27.211398 +Bohr = 4e10 * pi * Epsilon0 * Hbar ** 2 / Me # Bohr radius [A] 0.5291772 +Hartree = Me * EV / 16 / pi ** 2 / Epsilon0 ** 2 / Hbar ** 2 # Hartree [eV] 27.211398 Rydberg = Hartree / 2 # Rydberg [eV] 13.6056991 THzToEv = PlanckConstant * 1e12 # [eV] -Kb = kb_J / EV # [eV/K] 8.6173383e-05 +Kb = kb_J / EV # [eV/K] 8.6173383e-05 THzToCm = 1.0e12 / (SpeedOfLight * 100) # [cm^-1] 33.356410 CmToEv = THzToEv / THzToCm # [eV] 1.2398419e-4 -VaspToEv = sqrt(EV/AMU)/Angstrom/(2*pi)*PlanckConstant # [eV] 6.46541380e-2 -VaspToTHz = sqrt(EV/AMU)/Angstrom/(2*pi)/1e12 # [THz] 15.633302 +VaspToEv = sqrt(EV / AMU) / Angstrom / (2 * pi) * PlanckConstant # [eV] 6.46541380e-2 +VaspToTHz = sqrt(EV / AMU) / Angstrom / (2 * pi) / 1e12 # [THz] 15.633302 VaspToCm = VaspToTHz * THzToCm # [cm^-1] 521.47083 EvTokJmol = EV / 1000 * Avogadro # [kJ/mol] 96.4853910 -Wien2kToTHz = sqrt(Rydberg/1000*EV/AMU)/(Bohr*1e-10)/(2*pi)/1e12 # [THz] 3.44595837 -AbinitToTHz = sqrt(EV/(AMU*Bohr))/Angstrom/(2*pi)/1e12 # [THz] 21.49068 -PwscfToTHz = sqrt(Rydberg*EV/AMU)/(Bohr*1e-10)/(2*pi)/1e12 # [THz] 108.97077 -ElkToTHz = sqrt(Hartree*EV/AMU)/(Bohr*1e-10)/(2*pi)/1e12 # [THz] 154.10794 -SiestaToTHz = sqrt(EV/(AMU*Bohr))/Angstrom/(2*pi)/1e12 # [THz] 21.49068 -CP2KToTHz = sqrt(Hartree*EV/(AMU*Bohr))/Angstrom/(2*pi)/1e12 # CP2K uses a.u. for forces but Angstrom for distances +Wien2kToTHz = ( + sqrt(Rydberg / 1000 * EV / AMU) / (Bohr * 1e-10) / (2 * pi) / 1e12 +) # [THz] 3.44595837 +AbinitToTHz = sqrt(EV / (AMU * Bohr)) / Angstrom / (2 * pi) / 1e12 # [THz] 21.49068 +PwscfToTHz = ( + sqrt(Rydberg * EV / AMU) / (Bohr * 1e-10) / (2 * pi) / 1e12 +) # [THz] 108.97077 +ElkToTHz = ( + sqrt(Hartree * EV / AMU) / (Bohr * 1e-10) / (2 * pi) / 1e12 +) # [THz] 154.10794 +SiestaToTHz = sqrt(EV / (AMU * Bohr)) / Angstrom / (2 * pi) / 1e12 # [THz] 21.49068 +CP2KToTHz = ( + sqrt(Hartree * EV / (AMU * Bohr)) / Angstrom / (2 * pi) / 1e12 +) # CP2K uses a.u. for forces but Angstrom for distances CrystalToTHz = VaspToTHz CastepToTHz = VaspToTHz -DftbpToTHz = sqrt(Hartree*EV/AMU)/(Bohr*1e-10)/(2*pi)/1e12 # [THz] 154.10794344 -dftbpToBohr = 0.188972598857892E+01 -TurbomoleToTHz = ElkToTHz # Turbomole uses atomic units (Hartree/Bohr) +DftbpToTHz = ( + sqrt(Hartree * EV / AMU) / (Bohr * 1e-10) / (2 * pi) / 1e12 +) # [THz] 154.10794344 +dftbpToBohr = 0.188972598857892e01 +TurbomoleToTHz = ElkToTHz # Turbomole uses atomic units (Hartree/Bohr) EVAngstromToGPa = EV * 1e21 -FleurToTHz = ElkToTHz # Fleur uses atomic units (Hartree/Bohr) +FleurToTHz = ElkToTHz # Fleur uses atomic units (Hartree/Bohr) diff --git a/phonopy/version.py b/phonopy/version.py index 4c6e79a8..c313069e 100644 --- a/phonopy/version.py +++ b/phonopy/version.py @@ -1,3 +1,4 @@ +"""Phonopy version number only.""" # Copyright (C) 2013 Atsushi Togo # All rights reserved. # diff --git a/pyproject.toml b/pyproject.toml index 92dd226c..ca0714fb 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -6,4 +6,7 @@ max-line-length = 88 extend-ignore = "E203,W503" [tool.black] -line-length = 88 \ No newline at end of file +line-length = 88 + +[tool.isort] +profile = "black" diff --git a/requirements.txt b/requirements.txt index 7e986306..ca93fbee 100644 --- a/requirements.txt +++ b/requirements.txt @@ -1,4 +1,4 @@ -numpy +numpy >= 1.11.0 PyYAML matplotlib h5py diff --git a/scripts/phonopy b/scripts/phonopy index 22418674..49a4b145 100755 --- a/scripts/phonopy +++ b/scripts/phonopy @@ -36,8 +36,10 @@ from phonopy.cui.phonopy_script import main -if __name__ == '__main__': - argparse_control = {'fc_symmetry': False, - 'is_nac': False, - 'load_phonopy_yaml': False} +if __name__ == "__main__": + argparse_control = { + "fc_symmetry": False, + "is_nac": False, + "load_phonopy_yaml": False, + } main(**argparse_control) diff --git a/scripts/phonopy-bandplot b/scripts/phonopy-bandplot index 3c04b87e..22b0bd4c 100755 --- a/scripts/phonopy-bandplot +++ b/scripts/phonopy-bandplot @@ -36,9 +36,11 @@ import os import sys -import numpy as np -from phonopy.phonon.band_structure import BandPlot + import h5py +import numpy as np + +from phonopy.phonon.band_structure import BandPlot try: import yaml @@ -53,7 +55,7 @@ except ImportError: def _get_label_for_latex(label): - return label.replace('_', r'\_') + return label.replace("_", r"\_") def _get_max_frequency(frequencies): @@ -67,19 +69,15 @@ def _find_wrong_path_connections(all_path_connections): return 0 -def _arrange_band_data(distances, - frequencies, - qpoints, - segment_nqpoints, - label_pairs): +def _arrange_band_data(distances, frequencies, qpoints, segment_nqpoints, label_pairs): i = 0 freq_list = [] dist_list = [] qpt_list = [] for nq in segment_nqpoints: - freq_list.append(frequencies[i:(i + nq)]) - dist_list.append(distances[i:(i + nq)]) - qpt_list.append(qpoints[i:(i + nq)]) + freq_list.append(frequencies[i : (i + nq)]) + dist_list.append(distances[i : (i + nq)]) + qpt_list.append(qpoints[i : (i + nq)]) i += nq if not label_pairs: @@ -91,7 +89,9 @@ def _arrange_band_data(distances, path_connections.append(True) else: path_connections.append(False) - path_connections += [False, ] + path_connections += [ + False, + ] else: labels = [] path_connections = [] @@ -109,14 +109,16 @@ def _arrange_band_data(distances, labels.append(label_pairs[-1][1]) else: labels += label_pairs[0] - path_connections += [False, ] + path_connections += [ + False, + ] return labels, path_connections, freq_list, dist_list -def _savefig(plt, file, fonttype=42, family='serif'): - plt.rcParams['pdf.fonttype'] = fonttype - plt.rcParams['font.family'] = family +def _savefig(plt, file, fonttype=42, family="serif"): + plt.rcParams["pdf.fonttype"] = fonttype + plt.rcParams["font.family"] = family plt.savefig(file) @@ -173,80 +175,87 @@ def _cut_dos(p1, p2, dmax): def _read_band_yaml(filename): _, ext = os.path.splitext(filename) - if ext == '.xz' or ext == '.lzma': + if ext == ".xz" or ext == ".lzma": try: import lzma except ImportError: - raise("Reading a lzma compressed file is not supported " - "by this python version.") + raise ( + "Reading a lzma compressed file is not supported " + "by this python version." + ) with lzma.open(filename) as f: data = yaml.load(f, Loader=Loader) - elif ext == '.gz': + elif ext == ".gz": import gzip + with gzip.open(filename) as f: data = yaml.load(f, Loader=Loader) else: - with open(filename, 'r') as f: + with open(filename, "r") as f: data = yaml.load(f, Loader=Loader) frequencies = [] distances = [] qpoints = [] labels = [] - for j, v in enumerate(data['phonon']): - if 'label' in v: - labels.append(v['label']) + for j, v in enumerate(data["phonon"]): + if "label" in v: + labels.append(v["label"]) else: labels.append(None) - frequencies.append([f['frequency'] for f in v['band']]) - qpoints.append(v['q-position']) - distances.append(v['distance']) + frequencies.append([f["frequency"] for f in v["band"]]) + qpoints.append(v["q-position"]) + distances.append(v["distance"]) - if 'labels' in data: - labels = data['labels'] + if "labels" in data: + labels = data["labels"] elif all(x is None for x in labels): labels = [] - return (np.array(distances), - np.array(frequencies), - np.array(qpoints), - data['segment_nqpoint'], - labels) + return ( + np.array(distances), + np.array(frequencies), + np.array(qpoints), + data["segment_nqpoint"], + labels, + ) def _read_band_hdf5(filename): - data = h5py.File(filename, 'r') - f2 = data['frequency'][:] - d1 = data['distance'][:] + data = h5py.File(filename, "r") + f2 = data["frequency"][:] + d1 = data["distance"][:] # lbl = data['label'][:] labels_path = [] - for x in data['label'][:]: - labels_path.append([y.decode('utf-8') for y in x]) + for x in data["label"][:]: + labels_path.append([y.decode("utf-8") for y in x]) frequencies = f2.reshape((f2.shape[0] * f2.shape[1], f2.shape[2])) distances = [] for x in d1: for y in x: distances.append(y) - qpoints = [i for j in data['path'][:] for i in j] + qpoints = [i for j in data["path"][:] for i in j] - seg_pt = data['segment_nqpoint'][:] + seg_pt = data["segment_nqpoint"][:] # nqpt = data['nqpoint'][0] - return (np.array(distances), - np.array(frequencies), - np.array(qpoints), - seg_pt, - labels_path) + return ( + np.array(distances), + np.array(frequencies), + np.array(qpoints), + seg_pt, + labels_path, + ) def _read_dos_dat(filename, pdos_indices=None, dos_factor=None): dos = [] frequencies = [] for line in open(filename): - if line.strip()[0] == '#': + if line.strip()[0] == "#": continue ary = [float(x) for x in line.split()] frequencies.append(ary.pop(0)) @@ -256,7 +265,7 @@ def _read_dos_dat(filename, pdos_indices=None, dos_factor=None): if pdos_indices: pi = [] - for nums in pdos_indices.split(','): + for nums in pdos_indices.split(","): pi.append([int(x) - 1 for x in nums.split()]) dos_sum = [] for indices in pi: @@ -273,112 +282,166 @@ def _read_dos_dat(filename, pdos_indices=None, dos_factor=None): def get_options(): # Parse options import argparse - parser = argparse.ArgumentParser( - description="Phonopy bandplot command-line-tool") - parser.set_defaults(hdf5=None, - band_labels=None, - dos=None, - dos_max=None, - dos_min=None, - dos_factor=None, - factor=1.0, - f_max=None, - f_min=None, - is_gnuplot=False, - is_legacy_plot=False, - is_points=False, - is_vertical_line=False, - output_filename=None, - pdos_indices=None, - xlabel=None, - ylabel=None, - show_legend=False, - title=None) + + parser = argparse.ArgumentParser(description="Phonopy bandplot command-line-tool") + parser.set_defaults( + hdf5=None, + band_labels=None, + dos=None, + dos_max=None, + dos_min=None, + dos_factor=None, + factor=1.0, + f_max=None, + f_min=None, + is_gnuplot=False, + is_legacy_plot=False, + is_points=False, + is_vertical_line=False, + output_filename=None, + pdos_indices=None, + xlabel=None, + ylabel=None, + show_legend=False, + title=None, + ) parser.add_argument( - "--hdf5", dest="is_hdf5", action="store_true", - help="Read HDF5 format") + "--hdf5", dest="is_hdf5", action="store_true", help="Read HDF5 format" + ) parser.add_argument( - "--dmax", dest="dos_max", type=float, - help="Maximum DOS plotted (legacy plot only)") + "--dmax", + dest="dos_max", + type=float, + help="Maximum DOS plotted (legacy plot only)", + ) parser.add_argument( - "--dmin", dest="dos_min", type=float, - help="Minimum DOS plotted (legacy plot only)") + "--dmin", + dest="dos_min", + type=float, + help="Minimum DOS plotted (legacy plot only)", + ) parser.add_argument( - "--dos", dest="dos", - help="Read dos.dat type file and plot with band structure") + "--dos", dest="dos", help="Read dos.dat type file and plot with band structure" + ) parser.add_argument( - "--dos-factor", dest="dos_factor", type=float, - help="Factor to be multiplied with DOS (legacy plot only)") + "--dos-factor", + dest="dos_factor", + type=float, + help="Factor to be multiplied with DOS (legacy plot only)", + ) parser.add_argument( - "--factor", dest="factor", type=float, - help="Conversion factor to favorite frequency unit") + "--factor", + dest="factor", + type=float, + help="Conversion factor to favorite frequency unit", + ) parser.add_argument( - "--fmax", dest="f_max", type=float, - help="Maximum frequency plotted") + "--fmax", dest="f_max", type=float, help="Maximum frequency plotted" + ) parser.add_argument( - "--fmin", dest="f_min", type=float, - help="Minimum frequency plotted") + "--fmin", dest="f_min", type=float, help="Minimum frequency plotted" + ) parser.add_argument( - "--gnuplot", dest="is_gnuplot", action="store_true", - help="Output in gnuplot data style") + "--gnuplot", + dest="is_gnuplot", + action="store_true", + help="Output in gnuplot data style", + ) parser.add_argument( - "-i", "--indices", dest="pdos_indices", - help="Indices like 1 2, 3 4 5 6... (legacy plot only)") + "-i", + "--indices", + dest="pdos_indices", + help="Indices like 1 2, 3 4 5 6... (legacy plot only)", + ) parser.add_argument( - "--legend", dest="show_legend", action="store_true", - help="Show legend") + "--legend", dest="show_legend", action="store_true", help="Show legend" + ) parser.add_argument( - "--legacy", dest="is_legacy_plot", action="store_true", - help="Plot in legacy style") + "--legacy", + dest="is_legacy_plot", + action="store_true", + help="Plot in legacy style", + ) parser.add_argument( - "--line", "-l", dest="is_vertical_line", action="store_true", - help="Vertical line is drawn at between paths (legacy plot only)") + "--line", + "-l", + dest="is_vertical_line", + action="store_true", + help="Vertical line is drawn at between paths (legacy plot only)", + ) parser.add_argument( - "-o", "--output", dest="output_filename", action="store", - help="Output filename of PDF plot") + "-o", + "--output", + dest="output_filename", + action="store", + help="Output filename of PDF plot", + ) parser.add_argument( - "--xlabel", dest="xlabel", - help="Specify x-label (legacy plot only)") + "--xlabel", dest="xlabel", help="Specify x-label (legacy plot only)" + ) parser.add_argument( - "--ylabel", dest="ylabel", - help="Specify y-label (legacy plot only)") + "--ylabel", dest="ylabel", help="Specify y-label (legacy plot only)" + ) parser.add_argument( - "--points", dest="points", - help="Draw points (o, '*', v, ^, x, p, d etc) (legacy plot only)") + "--points", + dest="points", + help="Draw points (o, '*', v, ^, x, p, d etc) (legacy plot only)", + ) parser.add_argument( - "-t", "--title", dest="title", - help="Title of plot (legacy plot only)") + "-t", "--title", dest="title", help="Title of plot (legacy plot only)" + ) parser.add_argument( - "filenames", nargs='*', - help=("Filenames of phonon band structure result: band.yaml " - "or band.hdf5(with --hdf5)")) + "filenames", + nargs="*", + help=( + "Filenames of phonon band structure result: band.yaml " + "or band.hdf5(with --hdf5)" + ), + ) args = parser.parse_args() return args def _old_plot(args): import matplotlib.pyplot as plt + if args.band_labels: from matplotlib import rc - rc('text', usetex=True) + + rc("text", usetex=True) if args.dos: import matplotlib.gridspec as gridspec + plt.figure(figsize=(10, 6)) gs = gridspec.GridSpec(1, 2, width_ratios=[3, 1]) ax1 = plt.subplot(gs[0, 0]) - ax1.xaxis.set_ticks_position('both') - ax1.yaxis.set_ticks_position('both') - ax1.xaxis.set_tick_params(which='both', direction='in') - ax1.yaxis.set_tick_params(which='both', direction='in') + ax1.xaxis.set_ticks_position("both") + ax1.yaxis.set_ticks_position("both") + ax1.xaxis.set_tick_params(which="both", direction="in") + ax1.yaxis.set_tick_params(which="both", direction="in") else: fig, ax = plt.subplots() - ax.xaxis.set_ticks_position('both') - ax.yaxis.set_ticks_position('both') - ax.xaxis.set_tick_params(which='both', direction='in') - ax.yaxis.set_tick_params(which='both', direction='in') + ax.xaxis.set_ticks_position("both") + ax.yaxis.set_ticks_position("both") + ax.xaxis.set_tick_params(which="both", direction="in") + ax.yaxis.set_tick_params(which="both", direction="in") - colors = ['r-', 'b-', 'g-', 'c-', 'm-', 'y-', 'k-', - 'r--', 'b--', 'g--', 'c--', 'm--', 'y--', 'k--'] + colors = [ + "r-", + "b-", + "g-", + "c-", + "m-", + "y-", + "k-", + "r--", + "b--", + "g--", + "c--", + "m--", + "y--", + "k--", + ] if args.points is None: marker = None @@ -387,38 +450,46 @@ def _old_plot(args): if args.is_hdf5: if len(args.filenames) == 0: - filenames = ['band.hdf5', ] + filenames = [ + "band.hdf5", + ] else: filenames = args.filenames else: if len(args.filenames) == 0: - filenames = ['band.yaml'] + filenames = ["band.yaml"] else: filenames = args.filenames if args.dos: - dos_frequencies, dos = _read_dos_dat(args.dos, - pdos_indices=args.pdos_indices, - dos_factor=args.dos_factor) + dos_frequencies, dos = _read_dos_dat( + args.dos, pdos_indices=args.pdos_indices, dos_factor=args.dos_factor + ) curves = [] for i, filename in enumerate(filenames): if args.is_hdf5: - (distances, - frequencies, - qpoints, - segment_nqpoint, - labels) = _read_band_hdf5(filename) + ( + distances, + frequencies, + qpoints, + segment_nqpoint, + labels, + ) = _read_band_hdf5(filename) else: - (distances, - frequencies, - qpoints, - segment_nqpoint, - labels) = _read_band_yaml(filename) + ( + distances, + frequencies, + qpoints, + segment_nqpoint, + labels, + ) = _read_band_yaml(filename) - end_points = [0, ] + end_points = [ + 0, + ] for nq in segment_nqpoint: end_points.append(nq + end_points[-1]) end_points[-1] -= 1 @@ -427,7 +498,9 @@ def _old_plot(args): if not labels: labels_at_ends = None elif type(labels[0]) is list: - labels_at_ends = [labels[0][0], ] + labels_at_ends = [ + labels[0][0], + ] for j, pair in enumerate(labels[1:]): if labels[j][1] != pair[0]: labels_at_ends.append("|".join([labels[j][1], pair[0]])) @@ -439,32 +512,37 @@ def _old_plot(args): if args.is_vertical_line and len(filenames) == 1: for v in segment_positions[1:-1]: - plt.axvline(x=v, linewidth=0.5, color='b') + plt.axvline(x=v, linewidth=0.5, color="b") q = 0 for j, nq in enumerate(segment_nqpoint): if j == 0: curves.append( - plt.plot(distances[q:(q + nq)], - frequencies[q:(q + nq)] * args.factor, - color=colors[i][0], - linestyle=colors[i][1:], - marker=marker, - label=filename)[0]) + plt.plot( + distances[q : (q + nq)], + frequencies[q : (q + nq)] * args.factor, + color=colors[i][0], + linestyle=colors[i][1:], + marker=marker, + label=filename, + )[0] + ) else: - plt.plot(distances[q:(q + nq)], - frequencies[q:(q + nq)] * args.factor, - color=colors[i][0], - marker=marker, - linestyle=colors[i][1:]) + plt.plot( + distances[q : (q + nq)], + frequencies[q : (q + nq)] * args.factor, + color=colors[i][0], + marker=marker, + linestyle=colors[i][1:], + ) q += nq if args.xlabel is None: - plt.xlabel('Wave vector') + plt.xlabel("Wave vector") else: plt.xlabel(args.xlabel) if args.ylabel is None: - plt.ylabel('Frequency') + plt.ylabel("Frequency") else: plt.ylabel(args.ylabel) @@ -473,7 +551,7 @@ def _old_plot(args): plt.ylim(top=args.f_max) if args.f_min is not None: plt.ylim(bottom=args.f_min) - plt.axhline(y=0, linestyle=':', linewidth=0.5, color='b') + plt.axhline(y=0, linestyle=":", linewidth=0.5, color="b") if len(filenames) == 1: xticks = segment_positions if args.band_labels: @@ -486,7 +564,7 @@ def _old_plot(args): elif labels_at_ends: plt.xticks(xticks, labels_at_ends) else: - plt.xticks(xticks, [''] * len(xticks)) + plt.xticks(xticks, [""] * len(xticks)) else: plt.xticks([]) @@ -511,24 +589,25 @@ def _old_plot(args): arg_fmin = i - 1 break ax2 = plt.subplot(gs[0, 1], sharey=ax1) - ax2.xaxis.set_ticks_position('both') - ax2.yaxis.set_ticks_position('both') - ax2.xaxis.set_tick_params(which='both', direction='in') - ax2.yaxis.set_tick_params(which='both', direction='in') + ax2.xaxis.set_ticks_position("both") + ax2.yaxis.set_ticks_position("both") + ax2.xaxis.set_tick_params(which="both", direction="in") + ax2.yaxis.set_tick_params(which="both", direction="in") plt.subplots_adjust(wspace=0.03) plt.setp(ax2.get_yticklabels(), visible=False) for pdos in dos.T: if args.dos_max: - _pdos = _plot_dos(pdos[arg_fmin:arg_fmax], - dos_frequencies[arg_fmin:arg_fmax], - args.dos_max) + _pdos = _plot_dos( + pdos[arg_fmin:arg_fmax], + dos_frequencies[arg_fmin:arg_fmax], + args.dos_max, + ) plt.plot(_pdos[1], _pdos[0]) else: - plt.plot(pdos[arg_fmin:arg_fmax], - dos_frequencies[arg_fmin:arg_fmax]) - plt.xlabel('DOS') + plt.plot(pdos[arg_fmin:arg_fmax], dos_frequencies[arg_fmin:arg_fmax]) + plt.xlabel("DOS") ax2.set_xlim((0, None)) @@ -550,19 +629,24 @@ def _old_plot(args): def _plot(args): import matplotlib.pyplot as plt from matplotlib import rc - rc('text', usetex=True) + + rc("text", usetex=True) from mpl_toolkits.axes_grid1 import ImageGrid if args.is_hdf5: if len(args.filenames) == 0: - filenames = ['band.hdf5', ] + filenames = [ + "band.hdf5", + ] else: filenames = args.filenames bands_data = [_read_band_hdf5(fname) for fname in filenames] else: if len(args.filenames) == 0: - filenames = ['band.yaml', ] + filenames = [ + "band.yaml", + ] else: filenames = args.filenames bands_data = [_read_band_yaml(fname) for fname in filenames] @@ -572,8 +656,10 @@ def _plot(args): all_path_connections = [data[1] for data in plots_data] wrong_file_i = _find_wrong_path_connections(all_path_connections) if wrong_file_i > 0: - raise RuntimeError("Band path of %s is inconsistent with %s." - % (filenames[wrong_file_i], filenames[0])) + raise RuntimeError( + "Band path of %s is inconsistent with %s." + % (filenames[wrong_file_i], filenames[0]) + ) # Decoration of figure max_frequencies = [_get_max_frequency(data[2]) for data in plots_data] @@ -581,10 +667,13 @@ def _plot(args): _, path_connections, _, _ = plot_data n = len([x for x in path_connections if not x]) fig = plt.figure() - axs = ImageGrid(fig, 111, # similar to subplot(111) - nrows_ncols=(1, n), - axes_pad=0.11, - label_mode="L") + axs = ImageGrid( + fig, + 111, # similar to subplot(111) + nrows_ncols=(1, n), + axes_pad=0.11, + label_mode="L", + ) for ax in axs: if args.f_min: ax.set_ylim(ymin=args.f_min) @@ -597,13 +686,26 @@ def _plot(args): band_plot.decorate(*plot_data) # Plot band structures - fmts = ['r-', 'b-', 'g-', 'c-', 'm-', 'y-', 'k-', - 'r--', 'b--', 'g--', 'c--', 'm--', 'y--', 'k--'] + fmts = [ + "r-", + "b-", + "g-", + "c-", + "m-", + "y-", + "k-", + "r--", + "b--", + "g--", + "c--", + "m--", + "y--", + "k--", + ] for (l, p, f, d), fmt, label in zip(plots_data, fmts, filenames): _f = [f_seg * args.factor for f_seg in f] if args.show_legend: - band_plot.plot(d, _f, p, fmt=fmt, - label=_get_label_for_latex(label)) + band_plot.plot(d, _f, p, fmt=fmt, label=_get_label_for_latex(label)) else: band_plot.plot(d, _f, p, fmt=fmt) @@ -616,14 +718,18 @@ def _plot(args): def _write_gnuplot_data(args): if args.is_hdf5: if len(args.filenames) == 0: - filenames = ['band.hdf5', ] + filenames = [ + "band.hdf5", + ] else: filenames = args.filenames bands_data = [_read_band_hdf5(fname) for fname in filenames] else: if len(args.filenames) == 0: - filenames = ['band.yaml', ] + filenames = [ + "band.yaml", + ] else: filenames = args.filenames bands_data = [_read_band_yaml(fname) for fname in filenames] @@ -634,24 +740,26 @@ def _write_gnuplot_data(args): frequencies = bands_data[0][1] segment_nqpoint = bands_data[0][3] - end_points = [0, ] + end_points = [ + 0, + ] for nq in segment_nqpoint: end_points.append(nq + end_points[-1]) end_points[-1] -= 1 segment_positions = distances[end_points] print("# End points of segments: ") - print("# " + "%10.8f " * len(segment_positions) % - tuple(segment_positions)) + print("# " + "%10.8f " * len(segment_positions) % tuple(segment_positions)) for j, freqs in enumerate(frequencies.T): q = 0 for nq in segment_nqpoint: - for d, f in zip(distances[q:(q + nq)], - freqs[q:(q + nq)] * args.factor): + for d, f in zip( + distances[q : (q + nq)], freqs[q : (q + nq)] * args.factor + ): print("%f %f" % (d, f)) q += nq - print('') - print('') + print("") + print("") def main(args): @@ -661,7 +769,8 @@ def main(args): if args.output_filename: import matplotlib - matplotlib.use('Agg') + + matplotlib.use("Agg") if args.is_legacy_plot: _old_plot(args) diff --git a/scripts/phonopy-calc-convert b/scripts/phonopy-calc-convert index f0a775ed..3f291d6a 100755 --- a/scripts/phonopy-calc-convert +++ b/scripts/phonopy-calc-convert @@ -36,35 +36,53 @@ # POSSIBILITY OF SUCH DAMAGE. import os -from phonopy.interface.calculator import ( - convert_crystal_structure, calculator_info) + +from phonopy.interface.calculator import calculator_info, convert_crystal_structure def get_options(): # Parse options import argparse - parser = argparse.ArgumentParser( - description="Phonopy bandplot command-line-tool") + + parser = argparse.ArgumentParser(description="Phonopy bandplot command-line-tool") parser.add_argument( - "-i", dest="filename_in", metavar="FILE_IN", default=None, - help="Input crystal structure filename") + "-i", + dest="filename_in", + metavar="FILE_IN", + default=None, + help="Input crystal structure filename", + ) parser.add_argument( - "-o", dest="filename_out", metavar="FILE_OUT", default=None, - help="Output crystal structure filename") + "-o", + dest="filename_out", + metavar="FILE_OUT", + default=None, + help="Output crystal structure filename", + ) parser.add_argument( - "--calcin", dest="calculator_in", metavar="CALC_IN", default=None, - help="Input calculator format") + "--calcin", + dest="calculator_in", + metavar="CALC_IN", + default=None, + help="Input calculator format", + ) parser.add_argument( - "--calcout", dest="calculator_out", metavar="CALC_OUT", default=None, - help="Output calculator format") + "--calcout", + dest="calculator_out", + metavar="CALC_OUT", + default=None, + help="Output calculator format", + ) return parser.parse_args() def main(opts): - args = (opts.filename_in, - opts.calculator_in, - opts.filename_out, - opts.calculator_out) + args = ( + opts.filename_in, + opts.calculator_in, + opts.filename_out, + opts.calculator_out, + ) try: _is_file_None(args[0], "input") @@ -83,32 +101,34 @@ def main(opts): def _calc_check(calc_str): if calc_str.lower() not in calculator_info: - msg = "Calculator name of \"%s\" is not supported." % calc_str + msg = 'Calculator name of "%s" is not supported.' % calc_str raise RuntimeError(msg) def _is_calc_None(calculator, input_or_output): if calculator is None: - msg = ("Specify %s calculator format." % input_or_output) + msg = "Specify %s calculator format." % input_or_output raise RuntimeError(msg) def _is_file_None(filename, input_or_output): if filename is None: - msg = ("Specify %s filename." % input_or_output) + msg = "Specify %s filename." % input_or_output raise RuntimeError(msg) def _infile_exist(filename): if not os.path.isfile(filename): - msg = "No such file of \"%s\"" % filename + msg = 'No such file of "%s"' % filename raise FileNotFoundError(msg) def _outfile_exist(filename): if os.path.isfile(filename): - msg = ("\"%s\" exists in the current directory. " - "Use different filename." % filename) + msg = ( + '"%s" exists in the current directory. ' + "Use different filename." % filename + ) raise RuntimeError(msg) diff --git a/scripts/phonopy-crystal-born b/scripts/phonopy-crystal-born index d82c3fa6..5cd07d42 100755 --- a/scripts/phonopy-crystal-born +++ b/scripts/phonopy-crystal-born @@ -34,39 +34,42 @@ # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. -from __future__ import print_function import sys -import numpy as np + def get_options(): # Parse options import argparse + parser = argparse.ArgumentParser( - description="Phonopy crystal-born command-line-tool") + description="Phonopy crystal-born command-line-tool" + ) parser.add_argument( - "filename", nargs='*', - help="Filename: CRYSTAL output file (default: crystal.o)") + "filename", nargs="*", help="Filename: CRYSTAL output file (default: crystal.o)" + ) args = parser.parse_args() return args + def read_crystal_epsilon(epscol, epslines): - # XX, XY, XZ, YY, YZ, ZZ are given (6 rows). YX = XY, ZX = XZ, ZY = YZ + # XX, XY, XZ, YY, YZ, ZZ are given (6 rows). YX = XY, ZX = XZ, ZY = YZ # Format for CRYSTAL17 (epscol == 4): # 0.000 XX 57.1760 0.0000 3.2117 0.0000 2.2117 # Format for CRYSTAL14 (epscol == 3): # XX 57.1760 0.0000 3.2117 2.2117 - eps = [] # Will have 9 elements 0..8 - eps.append(float(epslines[0].split()[epscol])) # XX (0) - eps.append(float(epslines[1].split()[epscol])) # XY (1) - eps.append(float(epslines[2].split()[epscol])) # XZ (2) - eps.append(eps[1]) # YX = XY (3) - eps.append(float(epslines[3].split()[epscol])) # YY (4) - eps.append(float(epslines[4].split()[epscol])) # YZ (5) - eps.append(eps[2]) # ZX = XZ (6) - eps.append(eps[5]) # ZY = YZ (7) - eps.append(float(epslines[5].split()[epscol])) # ZZ (8) + eps = [] # Will have 9 elements 0..8 + eps.append(float(epslines[0].split()[epscol])) # XX (0) + eps.append(float(epslines[1].split()[epscol])) # XY (1) + eps.append(float(epslines[2].split()[epscol])) # XZ (2) + eps.append(eps[1]) # YX = XY (3) + eps.append(float(epslines[3].split()[epscol])) # YY (4) + eps.append(float(epslines[4].split()[epscol])) # YZ (5) + eps.append(eps[2]) # ZX = XZ (6) + eps.append(eps[5]) # ZY = YZ (7) + eps.append(float(epslines[5].split()[epscol])) # ZZ (8) return eps + def main(args): if args.filename: crystal_filename = args.filename[0] @@ -78,67 +81,72 @@ def main(args): with open(crystal_filename, "r") as crystal_file: lines = crystal_file.readlines() except OSError: - print("CRYSTAL output file {} cannot be opened for reading".format(crystal_filename)) + print( + "CRYSTAL output file {} cannot be opened for reading".format( + crystal_filename + ) + ) sys.exit(1) - - # Recommended CRYSTAL calculation type: + + # Recommended CRYSTAL calculation type: # Gamma-point FREQCALC with INTCPHF and INTENS # The file will include both dielectric tensor and effective Born charges epsilon = [] zeff = [] - l = 0 - while l < len(lines): - line = lines[l] + ll = 0 + while ll < len(lines): + line = lines[ll] # Parse the information about atoms - if 'PRIMITIVE CELL - CENTRING CODE' in line: - l += 4 + if "PRIMITIVE CELL - CENTRING CODE" in line: + ll += 4 # ATOMS IN THE ASYMMETRIC UNIT 2 - ATOMS IN THE UNIT CELL: 6 - N_asym_atoms = int(lines[l].split()[5]) - N_atoms = int(lines[l].split()[12]) - l += 3 + N_asym_atoms = int(lines[ll].split()[5]) + N_atoms = int(lines[ll].split()[12]) + ll += 3 # Check for each atom if it belongs to the asymmetric unit # 1 T 22 TI 4.721218104494E-21 3.307446203077E-21 1.413771901417E-21 is_asym = [] for atom in range(0, N_atoms): - atomdata = lines[l].split() + atomdata = lines[ll].split() is_asym.append(atomdata[1]) - l += 1 + ll += 1 # Parse dielectric tensor from INTCPHF - elif 'FR.(eV) COMP. ALPHA(Re,Im) EPSILON(Re,Im)' in line: + elif "FR.(eV) COMP. ALPHA(Re,Im) EPSILON(Re,Im)" in line: # CRYSTAL17 - epsilon = read_crystal_epsilon(4, lines[l+1:l+7]) - l += 7 - elif 'COMPONENT ALPHA(REAL, IMAGINARY) EPSILON CHI(1)' in line: - epsilon = read_crystal_epsilon(3, lines[l+1:l+7]) - l += 7 + epsilon = read_crystal_epsilon(4, lines[ll + 1 : ll + 7]) + ll += 7 + elif "COMPONENT ALPHA(REAL, IMAGINARY) EPSILON CHI(1)" in line: + epsilon = read_crystal_epsilon(3, lines[ll + 1 : ll + 7]) + ll += 7 # Parse Born charges - elif 'ATOMIC BORN CHARGE TENSOR' in line: - l += 6 + elif "ATOMIC BORN CHARGE TENSOR" in line: + ll += 6 for atom in range(0, N_atoms): - if is_asym[atom] == 'T': + if is_asym[atom] == "T": zeffatom = [] for i in range(0, 3): # 1 8.3860E-01 3.4861E-01 3.4861E-01 - zeffatom += [float(x) for x in lines[l].split()[1:4]] - l += 1 + zeffatom += [float(x) for x in lines[ll].split()[1:4]] + ll += 1 zeff.append(zeffatom) - l += 4 + ll += 4 else: - l += 7 - l += 1 # while l < len(lines) + ll += 7 + ll += 1 # while l < len(lines) # Output BORN if epsilon and zeff are available - if len(epsilon) == 9 and len(zeff) == N_asym_atoms: + if len(epsilon) == 9 and len(zeff) == N_asym_atoms: # Conversion factor - bornlines = ("default\n") + bornlines = "default\n" # Dielectric tensor bornlines += ("%6.4f " * 9 + "\n") % tuple(epsilon) # Effective charges for atom in range(0, N_asym_atoms): bornlines += ("%6.4f " * 9 + "\n") % tuple(zeff[atom]) - print(bornlines, end='') - + print(bornlines, end="") + + if __name__ == "__main__": main(get_options()) diff --git a/scripts/phonopy-gruneisen b/scripts/phonopy-gruneisen index 6581ca49..4e9fdfc8 100755 --- a/scripts/phonopy-gruneisen +++ b/scripts/phonopy-gruneisen @@ -35,27 +35,35 @@ # POSSIBILITY OF SUCH DAMAGE. import sys + import numpy as np + import phonopy from phonopy import PhonopyGruneisen from phonopy.interface.calculator import ( - get_default_cell_filename, get_default_physical_units, get_interface_mode) + get_default_cell_filename, + get_default_physical_units, + get_interface_mode, +) def fracval(frac): - if frac.find('/') == -1: + if frac.find("/") == -1: return float(frac) else: - x = frac.split('/') + x = frac.split("/") return float(x[0]) / float(x[1]) def get_options(): import argparse + from phonopy.interface.calculator import ( - add_arguments_of_calculators, calculator_info) - parser = argparse.ArgumentParser( - description="Phonopy gruneisen command-line-tool") + add_arguments_of_calculators, + calculator_info, + ) + + parser = argparse.ArgumentParser(description="Phonopy gruneisen command-line-tool") add_arguments_of_calculators(parser, calculator_info) parser.set_defaults( @@ -70,7 +78,7 @@ def get_options(): is_hdf5=False, is_nac=False, is_mesh_symmetry=True, - marker='o', + marker="o", markersize=None, masses=None, plot_graph=False, @@ -85,109 +93,147 @@ def get_options(): tmax=2004, tmin=0, tstep=2, - volumes_filename=None) + volumes_filename=None, + ) parser.add_argument( - "--band", dest="band_paths", - help="Band paths in reduced coordinates") + "--band", dest="band_paths", help="Band paths in reduced coordinates" + ) parser.add_argument( - "--band_points", dest="band_points", type=int, - help="Number of sampling points in a segment of band path") + "--band_points", + dest="band_points", + type=int, + help="Number of sampling points in a segment of band path", + ) parser.add_argument( - "-c", "--cell", dest="cell_filename", - help="Read unit cell", metavar="FILE") + "-c", "--cell", dest="cell_filename", help="Read unit cell", metavar="FILE" + ) + parser.add_argument("--color", dest="color_scheme", help="Color scheme") parser.add_argument( - "--color", dest="color_scheme", - help="Color scheme") + "--cutoff", + dest="cutoff_frequency", + type=float, + help="Plot above this cutoff frequency for mesh sampling mode.", + ) parser.add_argument( - "--cutoff", dest="cutoff_frequency", type=float, - help="Plot above this cutoff frequency for mesh sampling mode.") + "--dim", dest="supercell_dimension", help="Same behavior as DIM tag" + ) parser.add_argument( - "--dim", dest="supercell_dimension", - help="Same behavior as DIM tag") + "--factor", + dest="factor", + type=float, + help="Conversion factor to favorite frequency unit", + ) parser.add_argument( - "--factor", dest="factor", type=float, - help="Conversion factor to favorite frequency unit") + "--hdf5", + dest="is_hdf5", + action="store_true", + help="Use hdf5 to read force constants and store results", + ) parser.add_argument( - "--hdf5", dest="is_hdf5", action="store_true", - help="Use hdf5 to read force constants and store results") + "--gc", + "--gamma_center", + dest="is_gamma_center", + action="store_true", + help="Set mesh as Gamma center", + ) + parser.add_argument("--marker", dest="marker", help="Marker for plot (matplotlib)") parser.add_argument( - "--gc", "--gamma_center", dest="is_gamma_center", action="store_true", - help="Set mesh as Gamma center") + "--markersize", + dest="markersize", + type=float, + help="Markersize for plot in points (matplotlib)", + ) + parser.add_argument("--mass", dest="masses", help="Same as MASS tag") + parser.add_argument("--mp", "--mesh", dest="sampling_mesh", help="Sampling mesh") parser.add_argument( - "--marker", dest="marker", - help="Marker for plot (matplotlib)") + "--nac", + dest="is_nac", + action="store_true", + help="Non-analytical term correction", + ) parser.add_argument( - "--markersize", dest="markersize", type=float, - help="Markersize for plot in points (matplotlib)") + "--nomeshsym", + dest="is_mesh_symmetry", + action="store_false", + help="Symmetry is not imposed for mesh sampling.", + ) parser.add_argument( - "--mass", dest="masses", - help="Same as MASS tag") + "-o", "--output", dest="output_filename", help="Output filename of PDF plot" + ) parser.add_argument( - "--mp", "--mesh", dest="sampling_mesh", - help="Sampling mesh") + "-p", "--plot", dest="plot_graph", action="store_true", help="Plot data" + ) parser.add_argument( - "--nac", dest="is_nac", action="store_true", - help="Non-analytical term correction") + "--pa", + "--primitive-axis", + "--primitive-axes", + dest="primitive_axes", + help="Same as PRIMITIVE_AXES tags", + ) parser.add_argument( - "--nomeshsym", dest="is_mesh_symmetry", action="store_false", - help="Symmetry is not imposed for mesh sampling.") + "--q_cutoff", + dest="cutoff_wave_vector", + type=float, + help="Acoustic modes inside cutoff wave vector is treated.", + ) parser.add_argument( - "-o", "--output", dest="output_filename", - help="Output filename of PDF plot") + "--readfc", + dest="reads_force_constants", + action="store_true", + help="Read FORCE_CONSTANTS", + ) parser.add_argument( - "-p", "--plot", dest="plot_graph", action="store_true", - help="Plot data") + "-s", + "--save", + dest="save_graph", + action="store_true", + help="Save plot data in pdf", + ) parser.add_argument( - "--pa", "--primitive-axis", "--primitive-axes", dest="primitive_axes", - help="Same as PRIMITIVE_AXES tags") + "--delta-strain", + dest="delta_strain", + type=float, + help="Delta strain instead of using delta-V/V", + ) + parser.add_argument("-t", "--title", dest="title", help="Title of plot") parser.add_argument( - "--q_cutoff", dest="cutoff_wave_vector", type=float, - help="Acoustic modes inside cutoff wave vector is treated.") + "--tmax", dest="tmax", type=float, help="Maximum calculated temperature" + ) parser.add_argument( - "--readfc", dest="reads_force_constants", action="store_true", - help="Read FORCE_CONSTANTS") + "--tmin", dest="tmin", type=float, help="Minimum calculated temperature" + ) parser.add_argument( - "-s", "--save", dest="save_graph", action="store_true", - help="Save plot data in pdf") + "--tolerance", dest="symprec", type=float, help="Symmetry tolerance to search" + ) parser.add_argument( - "--delta-strain", dest="delta_strain", type=float, - help="Delta strain instead of using delta-V/V") + "--tstep", dest="tstep", type=float, help="Calculated temperature step" + ) parser.add_argument( - "-t", "--title", dest="title", - help="Title of plot") + "--vf", + "--volumes_filename", + dest="volumes_filename", + help="Filename of volume is contained.", + ) parser.add_argument( - "--tmax", dest="tmax", type=float, - help="Maximum calculated temperature") - parser.add_argument( - "--tmin", dest="tmin", type=float, - help="Minimum calculated temperature") - parser.add_argument( - "--tolerance", dest="symprec", type=float, - help="Symmetry tolerance to search") - parser.add_argument( - "--tstep", dest="tstep", type=float, - help="Calculated temperature step") - parser.add_argument( - "--vf", "--volumes_filename", dest="volumes_filename", - help="Filename of volume is contained.") - parser.add_argument( - "dirnames", nargs='*', - help=("Directory names of phonons with three different volumes " - "(0, +, -)")) + "dirnames", + nargs="*", + help=("Directory names of phonons with three different volumes " "(0, +, -)"), + ) args = parser.parse_args() return args def main(args): if len(args.dirnames) != 3: - sys.stderr.write("Three directory names (original, plus, minus) " - "have to be spefied.\n") + sys.stderr.write( + "Three directory names (original, plus, minus) " "have to be spefied.\n" + ) sys.exit(1) primitive_matrix = None if args.primitive_axes: - if args.primitive_axes == 'auto': - primitive_matrix = 'auto' + if args.primitive_axes == "auto": + primitive_matrix = "auto" else: vals = [fracval(x) for x in args.primitive_axes.split()] primitive_matrix = np.array(vals).reshape(3, 3) @@ -215,7 +261,7 @@ def main(args): physical_units = get_default_physical_units(interface_mode) if args.factor is not None: - physical_units['factor'] = args.factor + physical_units["factor"] = args.factor if args.cell_filename: cell_filename = args.cell_filename @@ -227,11 +273,11 @@ def main(args): directory = args.dirnames[i] unitcell_filename = "%s/%s" % (directory, cell_filename) - print("Unit cell was read from \"%s\"." % unitcell_filename) + print('Unit cell was read from "%s".' % unitcell_filename) if args.is_nac: born_filename = "%s/BORN" % directory - print("NAC parameters were read from \"%s\"." % born_filename) + print('NAC parameters were read from "%s".' % born_filename) else: born_filename = None @@ -240,7 +286,7 @@ def main(args): fc_filename = "%s/force_constants.hdf5" % directory else: fc_filename = "%s/FORCE_CONSTANTS" % directory - print("Force constants were read from \"%s\"." % fc_filename) + print('Force constants were read from "%s".' % fc_filename) phonon = phonopy.load( supercell_matrix=supercell_matrix, primitive_matrix=primitive_matrix, @@ -248,12 +294,13 @@ def main(args): unitcell_filename=unitcell_filename, born_filename=born_filename, force_constants_filename=fc_filename, - factor=physical_units['factor'], - symprec=args.symprec) + factor=physical_units["factor"], + symprec=args.symprec, + ) phonons.append(phonon) else: force_filename = "%s/FORCE_SETS" % directory - print("Force sets were read from \"%s\"." % force_filename) + print('Force sets were read from "%s".' % force_filename) phonon = phonopy.load( supercell_matrix=supercell_matrix, primitive_matrix=primitive_matrix, @@ -261,8 +308,9 @@ def main(args): unitcell_filename=unitcell_filename, born_filename=born_filename, force_sets_filename=force_filename, - factor=physical_units['factor'], - symprec=args.symprec) + factor=physical_units["factor"], + symprec=args.symprec, + ) phonons.append(phonon) print("") @@ -272,21 +320,24 @@ def main(args): for ph in phonons: ph.set_masses(masses) - gruneisen = PhonopyGruneisen(phonons[0], # equilibrium - phonons[1], # plus - phonons[2], # minus - delta_strain=args.delta_strain) + gruneisen = PhonopyGruneisen( + phonons[0], # equilibrium + phonons[1], # plus + phonons[2], # minus + delta_strain=args.delta_strain, + ) if args.plot_graph: if args.save_graph: import matplotlib as mpl - mpl.use('Agg') + + mpl.use("Agg") if args.band_paths: from phonopy.phonon.band_structure import get_band_qpoints band_paths = [] - for path_str in args.band_paths.split(','): + for path_str in args.band_paths.split(","): paths = np.array([fracval(x) for x in path_str.split()]) if len(paths) % 3 != 0 or len(paths) < 6: print("Band path is incorrectly set.") @@ -297,16 +348,18 @@ def main(args): gruneisen.write_yaml_band_structure() if args.plot_graph: plt = gruneisen.plot_band_structure( - epsilon=args.cutoff_wave_vector, - color_scheme=args.color_scheme) + epsilon=args.cutoff_wave_vector, color_scheme=args.color_scheme + ) if args.title is not None: plt.suptitle(args.title) elif args.sampling_mesh: mesh_numbers = np.array([int(x) for x in args.sampling_mesh.split()]) - gruneisen.set_mesh(mesh_numbers, - is_gamma_center=args.is_gamma_center, - is_mesh_symmetry=args.is_mesh_symmetry) + gruneisen.set_mesh( + mesh_numbers, + is_gamma_center=args.is_gamma_center, + is_mesh_symmetry=args.is_mesh_symmetry, + ) if args.is_hdf5: gruneisen.write_hdf5_mesh() @@ -314,10 +367,12 @@ def main(args): gruneisen.write_yaml_mesh() if args.plot_graph: - plt = gruneisen.plot_mesh(cutoff_frequency=args.cutoff_frequency, - color_scheme=args.color_scheme, - marker=args.marker, - markersize=args.markersize) + plt = gruneisen.plot_mesh( + cutoff_frequency=args.cutoff_frequency, + color_scheme=args.color_scheme, + marker=args.marker, + markersize=args.markersize, + ) if args.title is not None: plt.suptitle(args.title) @@ -325,7 +380,7 @@ def main(args): volumes = [] with open(args.volumes_filename) as f: for line in f: - if line.strip()[0] == '#': + if line.strip()[0] == "#": continue volumes.append(float(line.split()[0])) if volumes: @@ -334,7 +389,8 @@ def main(args): t_step=args.tstep, t_max=args.tmax, t_min=args.tmin, - cutoff_frequency=args.cutoff_frequency) + cutoff_frequency=args.cutoff_frequency, + ) gruneisen.write_yaml_thermal_properties() else: pass diff --git a/scripts/phonopy-gruneisenplot b/scripts/phonopy-gruneisenplot index 4044a7ad..ba9a90b1 100755 --- a/scripts/phonopy-gruneisenplot +++ b/scripts/phonopy-gruneisenplot @@ -35,6 +35,7 @@ # POSSIBILITY OF SUCH DAMAGE. import sys + import numpy as np try: @@ -54,17 +55,18 @@ def print_band(data): text = "#%-9s %-10s %-10s " % (" q_a", " q_b", " q_c") text += "%-12s " % " Distance" text += "%-12s %-12s ..." % (" Gruneisen", " Frequency") - lines = [text, ] + lines = [ + text, + ] - for path in data['path']: - for q in path['phonon']: - text = "%10.7f %10.7f %10.7f " % (tuple(q['q-position'])) - text += "%12.7f " % (q['distance'] + distance) - for band in q['band']: - text += "%12.7f %12.7f " % (band['gruneisen'], - band['frequency']) + for path in data["path"]: + for q in path["phonon"]: + text = "%10.7f %10.7f %10.7f " % (tuple(q["q-position"])) + text += "%12.7f " % (q["distance"] + distance) + for band in q["band"]: + text += "%12.7f %12.7f " % (band["gruneisen"], band["frequency"]) lines.append(text) - distance += path['phonon'][-1]['distance'] + distance += path["phonon"][-1]["distance"] print("\n".join(lines)) @@ -73,13 +75,15 @@ def print_mesh(data): text = "#%-9s %-10s %-10s " % (" q_a", " q_b", " q_c") text += "%-12s " % "Multiplicity" text += "%-12s %-12s ..." % (" Gruneisen", " Frequency") - lines = [text, ] + lines = [ + text, + ] - for qpt in data['phonon']: - text = "%10.7f %10.7f %10.7f " % (tuple(qpt['q-position'])) - text += "%12d " % qpt['multiplicity'] - for band in qpt['band']: - text += "%12.7f %12.7f " % (band['gruneisen'], band['frequency']) + for qpt in data["phonon"]: + text = "%10.7f %10.7f %10.7f " % (tuple(qpt["q-position"])) + text += "%12d " % qpt["multiplicity"] + for band in qpt["band"]: + text += "%12.7f %12.7f " % (band["gruneisen"], band["frequency"]) lines.append(text) print("\n".join(lines)) @@ -93,22 +97,22 @@ def plot_band(data, is_fg, g_max, g_min): f = [] distance = 0.0 - for path in data['path']: - for q in path['phonon']: - d.append(q['distance'] + distance) - g.append([band['gruneisen'] for band in q['band']]) - f.append([band['frequency'] for band in q['band']]) - distance += path['phonon'][-1]['distance'] + for path in data["path"]: + for q in path["phonon"]: + d.append(q["distance"] + distance) + g.append([band["gruneisen"] for band in q["band"]]) + f.append([band["frequency"] for band in q["band"]]) + distance += path["phonon"][-1]["distance"] if is_fg: fig, (ax1, ax2, ax3) = plt.subplots(3, 1) - ax1.plot(d, g, '-') - ax2.plot(d, np.array(g) * np.array(f), '-') - ax3.plot(d, f, '-') + ax1.plot(d, g, "-") + ax2.plot(d, np.array(g) * np.array(f), "-") + ax3.plot(d, f, "-") else: fig, (ax1, ax2) = plt.subplots(2, 1) - ax1.plot(d, g, '-') - ax2.plot(d, f, '-') + ax1.plot(d, g, "-") + ax2.plot(d, f, "-") if g_max is not None: ax1.set_ylim(ymax=g_max) @@ -121,30 +125,31 @@ def plot_band(data, is_fg, g_max, g_min): def plot_yaml_mesh(data, is_fg, cutoff_frequency=None): x = [] y = [] - for qpt in data['phonon']: - x.append([band['frequency'] for band in qpt['band']]) - y.append([band['gruneisen'] for band in qpt['band']]) + for qpt in data["phonon"]: + x.append([band["frequency"] for band in qpt["band"]]) + y.append([band["gruneisen"] for band in qpt["band"]]) return plot_mesh(x, y, is_fg, cutoff_frequency=cutoff_frequency) def plot_hdf5_mesh(data, is_fg, cutoff_frequency=None): - x = data['frequency'] - y = data['gruneisen'][:] + x = data["frequency"] + y = data["gruneisen"][:] return plot_mesh(x, y, is_fg, cutoff_frequency=cutoff_frequency) def plot_mesh(x, y, is_fg, cutoff_frequency=None): import matplotlib.pyplot as plt + for (g, freqs) in zip(np.transpose(y), np.transpose(x)): if cutoff_frequency: g = np.extract(freqs > cutoff_frequency, g) freqs = np.extract(freqs > cutoff_frequency, freqs) if is_fg: - plt.plot(freqs, np.array(freqs) * np.array(g), 'o') + plt.plot(freqs, np.array(freqs) * np.array(g), "o") else: - plt.plot(freqs, g, 'o') + plt.plot(freqs, g, "o") return plt @@ -152,55 +157,69 @@ def plot_mesh(x, y, is_fg, cutoff_frequency=None): def get_options(): # Parse options import argparse + parser = argparse.ArgumentParser( - description="Phonopy gruneisenplot command-line-tool") - parser.set_defaults(f_max=None, - f_min=None, - g_max=None, - g_min=None, - is_hdf5=False, - is_fg=False, - is_gnuplot=False, - cutoff_frequency=None, - output_filename=None, - save_graph=None, - title=None) + description="Phonopy gruneisenplot command-line-tool" + ) + parser.set_defaults( + f_max=None, + f_min=None, + g_max=None, + g_min=None, + is_hdf5=False, + is_fg=False, + is_gnuplot=False, + cutoff_frequency=None, + output_filename=None, + save_graph=None, + title=None, + ) parser.add_argument( - "--gnuplot", dest="is_gnuplot", action="store_true", - help="Output in gnuplot data style") + "--gnuplot", + dest="is_gnuplot", + action="store_true", + help="Output in gnuplot data style", + ) parser.add_argument( - "-o", "--output", dest="output_filename", - help="Output filename of PDF plot") + "-o", "--output", dest="output_filename", help="Output filename of PDF plot" + ) parser.add_argument( - "-s", "--save", dest="save_graph", action="store_true", - help="Save plot data in pdf") + "-s", + "--save", + dest="save_graph", + action="store_true", + help="Save plot data in pdf", + ) parser.add_argument( - "--fg", dest="is_fg", action="store_true", - help="Plot omega x gamma") + "--fg", dest="is_fg", action="store_true", help="Plot omega x gamma" + ) + parser.add_argument("-t", "--title", dest="title", help="Title of plot") parser.add_argument( - "-t", "--title", dest="title", - help="Title of plot") + "--cutoff", + dest="cutoff_frequency", + type=float, + help="Plot above this cutoff frequency for mesh sampling mode.", + ) parser.add_argument( - "--cutoff", dest="cutoff_frequency", type=float, - help="Plot above this cutoff frequency for mesh sampling mode.") + "--fmax", dest="f_max", type=float, help="Maximum frequency plotted" + ) parser.add_argument( - "--fmax", dest="f_max", type=float, - help="Maximum frequency plotted") + "--fmin", dest="f_min", type=float, help="Minimum frequency plotted" + ) parser.add_argument( - "--fmin", dest="f_min", type=float, - help="Minimum frequency plotted") + "--gmax", dest="g_max", type=float, help="Maximum Gruneisen params plotted" + ) parser.add_argument( - "--gmax", dest="g_max", type=float, - help="Maximum Gruneisen params plotted") + "--gmin", dest="g_min", type=float, help="Minimum Gruneisen params plotted" + ) parser.add_argument( - "--gmin", dest="g_min", type=float, - help="Minimum Gruneisen params plotted") + "--hdf5", dest="is_hdf5", action="store_true", help="Use hdf5 to read results" + ) parser.add_argument( - "--hdf5", dest="is_hdf5", action="store_true", - help="Use hdf5 to read results") - parser.add_argument( - "filename", nargs='*', - help="Filename of phonopy-gruneisen result (gruneisen.yaml)") + "filename", + nargs="*", + help="Filename of phonopy-gruneisen result (gruneisen.yaml)", + ) args = parser.parse_args() return args @@ -217,7 +236,7 @@ def main(args): filename = "gruneisen.hdf5" else: filename = args.filename[0] - with h5py.File(filename, 'r') as f: + with h5py.File(filename, "r") as f: data = {key: f[key][:] for key in list(f)} else: if len(args.filename) == 0: @@ -229,14 +248,15 @@ def main(args): if args.save_graph: import matplotlib as mpl - mpl.use('Agg') + + mpl.use("Agg") if args.output_filename: pdffile = args.output_filename else: pdffile = "gruneisenplot.pdf" - if 'path' in data: + if "path" in data: if args.is_gnuplot: print_band(data) else: @@ -248,18 +268,18 @@ def main(args): else: plt.show() - if 'mesh' in data: + if "mesh" in data: if args.is_hdf5: - plt = plot_hdf5_mesh(data, - args.is_fg, - cutoff_frequency=args.cutoff_frequency) + plt = plot_hdf5_mesh( + data, args.is_fg, cutoff_frequency=args.cutoff_frequency + ) else: if args.is_gnuplot: print_mesh(data) else: - plt = plot_yaml_mesh(data, - args.is_fg, - cutoff_frequency=args.cutoff_frequency) + plt = plot_yaml_mesh( + data, args.is_fg, cutoff_frequency=args.cutoff_frequency + ) if args.title is not None: plt.subtitle(args.title) diff --git a/scripts/phonopy-load b/scripts/phonopy-load index 8abaa95a..4a36c0d5 100755 --- a/scripts/phonopy-load +++ b/scripts/phonopy-load @@ -36,9 +36,11 @@ from phonopy.cui.phonopy_script import main -if __name__ == '__main__': - argparse_control = {'fc_symmetry': True, - 'is_nac': True, - 'include_born': True, - 'load_phonopy_yaml': True} +if __name__ == "__main__": + argparse_control = { + "fc_symmetry": True, + "is_nac": True, + "include_born": True, + "load_phonopy_yaml": True, + } main(**argparse_control) diff --git a/scripts/phonopy-pdosplot b/scripts/phonopy-pdosplot index f50698eb..375cbaab 100755 --- a/scripts/phonopy-pdosplot +++ b/scripts/phonopy-pdosplot @@ -49,77 +49,75 @@ # 4 5 6 : X Y Z of the 2nd atom, # ... -import numpy as np import matplotlib.pyplot as plt +import numpy as np + def get_options(): # Parse options import argparse - parser = argparse.ArgumentParser( - description="Phonopy pdosplot command-line-tool") - parser.set_defaults( output_filename = None, - factor = 1.0, - legend_labels = None, - xlabel = None, - ylabel = None, - show_legend = False, - pdos_indices = None, - ymax = None, - ymin = None, - title = None, - f_max = None, - f_min = None ) + + parser = argparse.ArgumentParser(description="Phonopy pdosplot command-line-tool") + parser.set_defaults( + output_filename=None, + factor=1.0, + legend_labels=None, + xlabel=None, + ylabel=None, + show_legend=False, + pdos_indices=None, + ymax=None, + ymin=None, + title=None, + f_max=None, + f_min=None, + ) parser.add_argument( - "--factor", dest="factor", type=float, - help="Factor is multiplied with DOS.") + "--factor", dest="factor", type=float, help="Factor is multiplied with DOS." + ) parser.add_argument( - "-l", "--legend", dest="show_legend", action="store_true", - help="Show legend") + "-l", "--legend", dest="show_legend", action="store_true", help="Show legend" + ) parser.add_argument( - "--legend_labels", dest="legend_labels", - help="Set legend labels") + "--legend_labels", dest="legend_labels", help="Set legend labels" + ) + parser.add_argument("--xlabel", dest="xlabel", help="Set x label") + parser.add_argument("--ylabel", dest="ylabel", help="Set y label") parser.add_argument( - "--xlabel", dest="xlabel", - help="Set x label") + "-i", "--indices", dest="pdos_indices", help="Indices like 1 2, 3 4 5 6..." + ) parser.add_argument( - "--ylabel", dest="ylabel", - help="Set y label") + "-o", "--output", dest="output_filename", help="Output filename" + ) + parser.add_argument("-t", "--title", dest="title", help="Title of plot") parser.add_argument( - "-i", "--indices", dest="pdos_indices", - help="Indices like 1 2, 3 4 5 6...") + "--ymax", dest="ymax", type=float, help="Maximum value of y axis" + ) parser.add_argument( - "-o", "--output", dest="output_filename", - help="Output filename") + "--ymin", dest="ymin", type=float, help="Minimum value of y axis" + ) parser.add_argument( - "-t", "--title", dest="title", - help="Title of plot") + "--fmax", dest="f_max", type=float, help="Maximum frequency plotted" + ) parser.add_argument( - "--ymax", dest="ymax", type=float, - help="Maximum value of y axis") + "--fmin", dest="f_min", type=float, help="Minimum frequency plotted" + ) parser.add_argument( - "--ymin", dest="ymin", type=float, - help="Minimum value of y axis") - parser.add_argument( - "--fmax", dest="f_max", type=float, - help="Maximum frequency plotted") - parser.add_argument( - "--fmin", dest="f_min", type=float, - help="Minimum frequency plotted") - parser.add_argument( - "filename", nargs='*', - help="Filename of phonon DOS result (partial_dos.dat)") + "filename", nargs="*", help="Filename of phonon DOS result (partial_dos.dat)" + ) args = parser.parse_args() return args + def main(args): # Read data file frequencies = [] dos = [] filename = "partial_dos.dat" - if len(args.filename) > 0 : + if len(args.filename) > 0: filename = args.filename[0] for line in open(filename): - if line.strip().split()[0] == '#' or line.strip().split() == '': + if line.strip().split()[0] == "#" or line.strip().split() == "": continue tmp_array = [float(x) for x in line.split()] @@ -134,7 +132,7 @@ def main(args): if args.pdos_indices is None: indices.append(range(1, dos.shape[0] + 1)) else: - for v in args.pdos_indices.split(','): + for v in args.pdos_indices.split(","): indices.append([int(x) for x in v.split()]) # Set plot range in frequency axis @@ -162,18 +160,17 @@ def main(args): # Plot fig, ax = plt.subplots() - ax.xaxis.set_ticks_position('both') - ax.yaxis.set_ticks_position('both') - ax.xaxis.set_tick_params(which='both', direction='in') - ax.yaxis.set_tick_params(which='both', direction='in') + ax.xaxis.set_ticks_position("both") + ax.yaxis.set_ticks_position("both") + ax.xaxis.set_tick_params(which="both", direction="in") + ax.yaxis.set_tick_params(which="both", direction="in") plots = [] for nums in indices: - pdos = np.zeros(frequencies.shape[0], dtype='double') + pdos = np.zeros(frequencies.shape[0], dtype="double") for v in nums: pdos += dos[v - 1] - curve, = plt.plot(frequencies[min_i:max_i], - pdos[min_i:max_i] * args.factor) + (curve,) = plt.plot(frequencies[min_i:max_i], pdos[min_i:max_i] * args.factor) plots.append(curve) # plt.grid(True) @@ -189,11 +186,11 @@ def main(args): plt.ylim(ymin=args.ymin) if args.xlabel is None: - plt.xlabel('Frequency') + plt.xlabel("Frequency") else: plt.xlabel(args.xlabel) if args.ylabel is None: - plt.ylabel('Partial density of states') + plt.ylabel("Partial density of states") else: plt.ylabel(args.ylabel) @@ -206,17 +203,18 @@ def main(args): labels = indices else: labels = indices - plt.legend(plots, labels, loc='upper left') + plt.legend(plots, labels, loc="upper left") if args.title is not None: plt.title(args.title) if args.output_filename is not None: - plt.rcParams['pdf.fonttype'] = 42 - plt.rcParams['font.family'] = 'serif' + plt.rcParams["pdf.fonttype"] = 42 + plt.rcParams["font.family"] = "serif" plt.savefig(args.output_filename) else: plt.show() + if __name__ == "__main__": main(get_options()) diff --git a/scripts/phonopy-propplot b/scripts/phonopy-propplot index a926bba1..9192dd4b 100755 --- a/scripts/phonopy-propplot +++ b/scripts/phonopy-propplot @@ -40,6 +40,7 @@ # propplot import sys + import numpy as np try: @@ -53,89 +54,116 @@ try: except ImportError: from yaml import Loader + def get_options(): # Parse options import argparse - parser = argparse.ArgumentParser( - description="Phonopy propplot command-line-tool") - parser.set_defaults(output_filename=None, - factor=1.0, - is_heat_capacity=False, - is_entropy=False, - is_free_energy=False, - is_diff=False, - is_gnuplot=False, - ymax=None, - ymin=None, - tmax=None, - tmin=None) + + parser = argparse.ArgumentParser(description="Phonopy propplot command-line-tool") + parser.set_defaults( + output_filename=None, + factor=1.0, + is_heat_capacity=False, + is_entropy=False, + is_free_energy=False, + is_diff=False, + is_gnuplot=False, + ymax=None, + ymin=None, + tmax=None, + tmin=None, + ) parser.add_argument( - "--factor", dest="factor", type=float, - help="Conversion factor of energy unit to internal electronic energy") + "--factor", + dest="factor", + type=float, + help="Conversion factor of energy unit to internal electronic energy", + ) parser.add_argument( - "--ymax", dest="ymax", type=float, - help="Maximum value of y axis") + "--ymax", dest="ymax", type=float, help="Maximum value of y axis" + ) parser.add_argument( - "--ymin", dest="ymin", type=float, - help="Minimum value of y axis") + "--ymin", dest="ymin", type=float, help="Minimum value of y axis" + ) parser.add_argument( - "--tmax", dest="tmax", type=float, - help="Maximum value of temperature") + "--tmax", dest="tmax", type=float, help="Maximum value of temperature" + ) parser.add_argument( - "--tmin", dest="tmin", type=float, - help="Minimum value of temperature") + "--tmin", dest="tmin", type=float, help="Minimum value of temperature" + ) parser.add_argument( - "--cv", "--heat_capacity", dest="is_heat_capacity", action="store_true", - help="Plot heat capacity") + "--cv", + "--heat_capacity", + dest="is_heat_capacity", + action="store_true", + help="Plot heat capacity", + ) parser.add_argument( - "-s", "--entropy", dest="is_entropy", action="store_true", - help="Plot entropy") + "-s", "--entropy", dest="is_entropy", action="store_true", help="Plot entropy" + ) parser.add_argument( - "--fe", "--free_energy", dest="is_free_energy", action="store_true", - help="Plot free energy") + "--fe", + "--free_energy", + dest="is_free_energy", + action="store_true", + help="Plot free energy", + ) parser.add_argument( - "-o", "--output", dest="output_filename", - help="Output filename") + "-o", "--output", dest="output_filename", help="Output filename" + ) parser.add_argument( - "-d", "--diff", dest="is_diff", action="store_true", - help="Calculate difference") + "-d", "--diff", dest="is_diff", action="store_true", help="Calculate difference" + ) parser.add_argument( - "--gnuplot", dest="is_gnuplot", action="store_true", - help="Damp thermal properties in gnuplot data style") + "--gnuplot", + dest="is_gnuplot", + action="store_true", + help="Damp thermal properties in gnuplot data style", + ) parser.add_argument( - "filename", nargs='*', - help=("Filename of phonon thermal properties result " - "(thermal_properties.yaml)")) + "filename", + nargs="*", + help=( + "Filename of phonon thermal properties result " "(thermal_properties.yaml)" + ), + ) args = parser.parse_args() return args + def main(args): if args.is_gnuplot: - print("# temperature[K] Free energy [kJ/mol] Entropy [J/K/mol] " - "Heat capacity [J/K/mol] Energy [kJ/mol]") + print( + "# temperature[K] Free energy [kJ/mol] Entropy [J/K/mol] " + "Heat capacity [J/K/mol] Energy [kJ/mol]" + ) else: import matplotlib.pyplot as plt - if ((not args.is_heat_capacity) and - (not args.is_entropy) and - (not args.is_free_energy)): + + if ( + (not args.is_heat_capacity) + and (not args.is_entropy) + and (not args.is_free_energy) + ): print("Set --cv, --entropy or --fe") sys.exit(0) if len(args.filename) == 0: - filenames = ['thermal_properties.yaml'] + filenames = ["thermal_properties.yaml"] else: filenames = args.filename if args.is_heat_capacity: - prop_target = 'heat_capacity' + prop_target = "heat_capacity" elif args.is_entropy: - prop_target = 'entropy' + prop_target = "entropy" elif args.is_free_energy: - prop_target = 'free_energy' + prop_target = "free_energy" - thermal_properties_0 = yaml.load(open(filenames[0]).read(), - Loader=Loader)['thermal_properties'] - temperatures = [v['temperature'] for v in thermal_properties_0] + thermal_properties_0 = yaml.load(open(filenames[0]).read(), Loader=Loader)[ + "thermal_properties" + ] + temperatures = [v["temperature"] for v in thermal_properties_0] tmin_index = 0 tmax_index = len(temperatures) @@ -156,31 +184,31 @@ def main(args): props_0 = np.array(props_0) * args.factor for filename in filenames: - thermal_properties = yaml.load(open(filename).read(), - Loader=Loader)['thermal_properties'] + thermal_properties = yaml.load(open(filename).read(), Loader=Loader)[ + "thermal_properties" + ] if args.is_gnuplot: props = [] - for name in ('temperature', 'free_energy', 'entropy', 'heat_capacity'): + for name in ("temperature", "free_energy", "entropy", "heat_capacity"): props.append([v[name] for v in thermal_properties]) - for t, f, e, h in zip(props[0][tmin_index:tmax_index], - props[1][tmin_index:tmax_index], - props[2][tmin_index:tmax_index], - props[3][tmin_index:tmax_index]): + for t, f, e, h in zip( + props[0][tmin_index:tmax_index], + props[1][tmin_index:tmax_index], + props[2][tmin_index:tmax_index], + props[3][tmin_index:tmax_index], + ): print(("%14.7f " * 5) % (t, f, e, h, f + e * t / 1000)) - print('') - print('') + print("") + print("") else: - temperatures = [v['temperature'] for v in thermal_properties] + temperatures = [v["temperature"] for v in thermal_properties] props = [v[prop_target] for v in thermal_properties] props = np.array(props) * args.factor if args.is_diff: props -= props_0 - plt.plot(temperatures[tmin_index:tmax_index], - props[tmin_index:tmax_index]) - - + plt.plot(temperatures[tmin_index:tmax_index], props[tmin_index:tmax_index]) if not args.is_gnuplot: if (args.ymin is not None) and (args.ymax is not None): @@ -191,11 +219,12 @@ def main(args): plt.ylim(ymin=args.ymin) if args.output_filename is not None: - plt.rcParams['pdf.fonttype'] = 42 - plt.rcParams['font.family'] = 'serif' + plt.rcParams["pdf.fonttype"] = 42 + plt.rcParams["font.family"] = "serif" plt.savefig(args.output_filename) else: plt.show() + if __name__ == "__main__": main(get_options()) diff --git a/scripts/phonopy-qha b/scripts/phonopy-qha index 341b74ab..a7f8298f 100755 --- a/scripts/phonopy-qha +++ b/scripts/phonopy-qha @@ -34,57 +34,83 @@ # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE # POSSIBILITY OF SUCH DAMAGE. -import numpy as np import sys -from phonopy.units import EVAngstromToGPa + +import numpy as np + from phonopy import PhonopyQHA -from phonopy.file_IO import read_thermal_properties_yaml, read_v_e, read_efe +from phonopy.file_IO import read_efe, read_thermal_properties_yaml, read_v_e +from phonopy.units import EVAngstromToGPa def get_options(): import argparse - parser = argparse.ArgumentParser( - description="Phonopy-QHA command-line-tool") - parser.set_defaults(pressure=0.0, - is_graph_plot=False, - is_graph_save=False, - is_bulk_modulus_only=False, - efe_file=None, - eos="vinet", - thin_number=10, - tmax=1000.0) + + parser = argparse.ArgumentParser(description="Phonopy-QHA command-line-tool") + parser.set_defaults( + pressure=0.0, + is_graph_plot=False, + is_graph_save=False, + is_bulk_modulus_only=False, + efe_file=None, + eos="vinet", + thin_number=10, + tmax=1000.0, + ) parser.add_argument( - "-b", dest="is_bulk_modulus_only", action="store_true", - help="Just show Bulk modulus from v-e data") + "-b", + dest="is_bulk_modulus_only", + action="store_true", + help="Just show Bulk modulus from v-e data", + ) parser.add_argument( - "--eos", dest="eos", - help="Choise of EOS among vinet, birch_murnaghan, and murnaghan") + "--eos", + dest="eos", + help="Choise of EOS among vinet, birch_murnaghan, and murnaghan", + ) parser.add_argument( - "--exclude_imaginary", dest="exclude_imaginary", action="store_true", - help="Exclude volumes that show imaginary modes") + "--exclude_imaginary", + dest="exclude_imaginary", + action="store_true", + help="Exclude volumes that show imaginary modes", + ) parser.add_argument( - "-p", "--plot", dest="is_graph_plot", action="store_true", - help="Plot data") + "-p", "--plot", dest="is_graph_plot", action="store_true", help="Plot data" + ) parser.add_argument( - "--pressure", dest="pressure", type=float, - help="Pressure in GPa") + "--pressure", dest="pressure", type=float, help="Pressure in GPa" + ) parser.add_argument( - "--efe", "--electronic-free-energy", - dest="efe_file", nargs=1, - help="Read electronic free energies at temperatures and volumes") + "--efe", + "--electronic-free-energy", + dest="efe_file", + nargs=1, + help="Read electronic free energies at temperatures and volumes", + ) parser.add_argument( - "-s", "--save", dest="is_graph_save", action="store_true", - help="Save plot data in pdf") + "-s", + "--save", + dest="is_graph_save", + action="store_true", + help="Save plot data in pdf", + ) parser.add_argument( - "--sparse", dest="thin_number", type=int, - help=("Thin out the F-V plots of temperature. The value is " - "used as deviser of number of temperature points.")) + "--sparse", + dest="thin_number", + type=int, + help=( + "Thin out the F-V plots of temperature. The value is " + "used as deviser of number of temperature points." + ), + ) parser.add_argument( - "--tmax", dest="tmax", type=float, - help="Maximum calculated temperature") + "--tmax", dest="tmax", type=float, help="Maximum calculated temperature" + ) parser.add_argument( - "filenames", nargs='*', - help="Filenames of e-v.dat and thermal_properties.yaml's") + "filenames", + nargs="*", + help="Filenames of e-v.dat and thermal_properties.yaml's", + ) args = parser.parse_args() return args @@ -92,8 +118,9 @@ def get_options(): def main(args): if args.is_graph_save: import matplotlib - matplotlib.use('Agg') - matplotlib.rc('pdf', fonttype=42) + + matplotlib.use("Agg") + matplotlib.rc("pdf", fonttype=42) # Choose EOS if args.eos == "birch_murnaghan": @@ -111,9 +138,9 @@ def main(args): volumes, electronic_energies = read_v_e(args.filenames[0]) electronic_energies += volumes * args.pressure / EVAngstromToGPa - bulk_modulus = PhonopyQHA(volumes, - electronic_energies=electronic_energies, - eos=args.eos) + bulk_modulus = PhonopyQHA( + volumes, electronic_energies=electronic_energies, eos=args.eos + ) parameters = bulk_modulus.get_bulk_modulus_parameters() print("Volume: %f" % parameters[3]) print("Energy: %f" % parameters[0]) @@ -141,34 +168,45 @@ def main(args): electronic_energies += volumes * args.pressure / EVAngstromToGPa # Check number of files in e-v.dat case if len(volumes) != len(args.filenames[1:]): - print("The number of thermal_properites.yaml files (%d) " - "is inconsisten with" % len(args.filenames[1:])) + print( + "The number of thermal_properites.yaml files (%d) " + "is inconsisten with" % len(args.filenames[1:]) + ) print("the number of e-v data (%d)." % len(volumes)) sys.exit(1) if args.efe_file: _temperatures, electronic_energies = read_efe(args.efe_file[0]) if len(volumes) != electronic_energies.shape[1]: - print("%s and %s are inconsistent for the volume points." - % (args.filenames[0], args.efe_file[0])) + print( + "%s and %s are inconsistent for the volume points." + % (args.filenames[0], args.efe_file[0]) + ) sys.exit(1) - (temperatures, - cv, - entropy, - fe_phonon, - num_modes, - num_integrated_modes) = read_thermal_properties_yaml(args.filenames[1:]) + ( + temperatures, + cv, + entropy, + fe_phonon, + num_modes, + num_integrated_modes, + ) = read_thermal_properties_yaml(args.filenames[1:]) if args.efe_file: - if ((len(temperatures) >= len(_temperatures) and - (np.abs(temperatures[:len(_temperatures)] - _temperatures) - > 1e-5).any()) or - (len(temperatures) < len(_temperatures) and - (np.abs(temperatures - _temperatures[:len(temperatures)]) - > 1e-5).any())): - print("Inconsistency is found in temperatures in %s and " - "thermal_properties.yaml files." % args.filenames[0]) + if ( + len(temperatures) >= len(_temperatures) + and ( + np.abs(temperatures[: len(_temperatures)] - _temperatures) > 1e-5 + ).any() + ) or ( + len(temperatures) < len(_temperatures) + and (np.abs(temperatures - _temperatures[: len(temperatures)]) > 1e-5).any() + ): + print( + "Inconsistency is found in temperatures in %s and " + "thermal_properties.yaml files." % args.filenames[0] + ) sys.exit(1) ######################################################## @@ -191,20 +229,23 @@ def main(args): ########################## # Analyzing and plotting # ########################## - phonopy_qha = PhonopyQHA(volumes=volumes[indices], - electronic_energies=electronic_energies, - eos=args.eos, - temperatures=temperatures, - free_energy=fe_phonon[:, indices], - cv=cv[:, indices], - entropy=entropy[:, indices], - t_max=args.tmax, - verbose=True) + phonopy_qha = PhonopyQHA( + volumes=volumes[indices], + electronic_energies=electronic_energies, + eos=args.eos, + temperatures=temperatures, + free_energy=fe_phonon[:, indices], + cv=cv[:, indices], + entropy=entropy[:, indices], + t_max=args.tmax, + verbose=True, + ) if num_modes: num_imag_modes = np.array(num_modes) - np.array(num_integrated_modes) - for filename, nim in zip(args.filenames[1:(len(volumes)+1)], - num_imag_modes): + for filename, nim in zip( + args.filenames[1 : (len(volumes) + 1)], num_imag_modes + ): if nim > 3: if args.exclude_imaginary: print("# %s has been excluded." % filename) diff --git a/scripts/phonopy-tdplot b/scripts/phonopy-tdplot index 0ce3fe23..44b5e7d9 100755 --- a/scripts/phonopy-tdplot +++ b/scripts/phonopy-tdplot @@ -52,8 +52,9 @@ # ... import sys -import numpy as np + import matplotlib.pyplot as plt +import numpy as np try: import yaml @@ -66,86 +67,98 @@ try: except ImportError: from yaml import Loader + def get_options(): # Parse options import argparse - parser = argparse.ArgumentParser( - description="Phonopy tdplot command-line-tool") - parser.set_defaults(output_filename=None, - factor=1.0, - td_indices=None, - show_legend=False, - is_distance=False, - is_gnuplot=False, - ymax=None, - ymin=None, - tmax=None, - tmin=None) + + parser = argparse.ArgumentParser(description="Phonopy tdplot command-line-tool") + parser.set_defaults( + output_filename=None, + factor=1.0, + td_indices=None, + show_legend=False, + is_distance=False, + is_gnuplot=False, + ymax=None, + ymin=None, + tmax=None, + tmin=None, + ) parser.add_argument( - "-i", "--indices", dest="td_indices", - help="Indices like 1 2, 3 4 5 6...") + "-i", "--indices", dest="td_indices", help="Indices like 1 2, 3 4 5 6..." + ) parser.add_argument( - "--factor", dest="factor", type=float, - help="Conversion factor of energy unit to internal electronic energy") + "--factor", + dest="factor", + type=float, + help="Conversion factor of energy unit to internal electronic energy", + ) parser.add_argument( - "--ymax", dest="ymax", type=float, - help="Maximum value of y axis") + "--ymax", dest="ymax", type=float, help="Maximum value of y axis" + ) parser.add_argument( - "--ymin", dest="ymin", type=float, - help="Minimum value of y axis") + "--ymin", dest="ymin", type=float, help="Minimum value of y axis" + ) parser.add_argument( - "--tmax", dest="tmax", type=float, - help="Maximum value of temperature") + "--tmax", dest="tmax", type=float, help="Maximum value of temperature" + ) parser.add_argument( - "--tmin", dest="tmin", type=float, - help="Minimum value of temperature") + "--tmin", dest="tmin", type=float, help="Minimum value of temperature" + ) parser.add_argument( - "-o", "--output", dest="output_filename", - help="Output filename") + "-o", "--output", dest="output_filename", help="Output filename" + ) parser.add_argument( - "-l", "--legend", dest="show_legend", action="store_true", - help="Show legend") + "-l", "--legend", dest="show_legend", action="store_true", help="Show legend" + ) parser.add_argument( - "--distance", dest="is_distance", action="store_true", - help="Plot thermal distance") + "--distance", + dest="is_distance", + action="store_true", + help="Plot thermal distance", + ) parser.add_argument( - "filename", nargs='*', - help=("Filename of phonon thermal displacement result " - "(thermal_displacements.yaml)")) + "filename", + nargs="*", + help=( + "Filename of phonon thermal displacement result " + "(thermal_displacements.yaml)" + ), + ) args = parser.parse_args() return args + def main(args): if not args.is_distance: if len(args.filename) == 0: - filename = 'thermal_displacements.yaml' + filename = "thermal_displacements.yaml" else: filename = args.filename[0] yamldata = yaml.load(open(filename).read(), Loader=Loader) - td = yamldata['thermal_displacements'] - temperatures = [v['temperature'] for v in td] - displacements = [v['displacements'] for v in td] + td = yamldata["thermal_displacements"] + temperatures = [v["temperature"] for v in td] + displacements = [v["displacements"] for v in td] displacements = np.array(displacements).reshape(len(temperatures), -1) else: if len(args.filename) == 0: - filename = 'thermal_distances.yaml' + filename = "thermal_distances.yaml" else: filename = args.filename[0] yamldata = yaml.load(open(filename).read(), Loader=Loader) - td = yamldata['thermal_distances'] - temperatures = [v['temperature'] for v in td] - distances = [v['distance'] for v in td] + td = yamldata["thermal_distances"] + temperatures = [v["temperature"] for v in td] + distances = [v["distance"] for v in td] for t, dists in zip(temperatures, distances): print(("%14.7f" * (len(dists) + 1)) % ((t,) + tuple(dists))) - print('') - print('') - print('') + print("") + print("") + print("") sys.exit(0) - - # Set temperature range tmin_index = 0 tmax_index = len(temperatures) @@ -166,23 +179,24 @@ def main(args): if args.td_indices is None: set_of_indices.append(range(1, displacements.shape[1] + 1)) else: - for v in args.td_indices.split(','): + for v in args.td_indices.split(","): set_of_indices.append([int(x) for x in v.split()]) # Plot fig, ax = plt.subplots() - ax.xaxis.set_ticks_position('both') - ax.yaxis.set_ticks_position('both') - ax.xaxis.set_tick_params(which='both', direction='in') - ax.yaxis.set_tick_params(which='both', direction='in') + ax.xaxis.set_ticks_position("both") + ax.yaxis.set_ticks_position("both") + ax.xaxis.set_tick_params(which="both", direction="in") + ax.yaxis.set_tick_params(which="both", direction="in") plots = [] for indices in set_of_indices: - d = np.zeros(len(temperatures), dtype='double') + d = np.zeros(len(temperatures), dtype="double") for i in indices: - d += displacements[:, i-1] - curve, = plt.plot(temperatures[tmin_index:tmax_index], - d[tmin_index:tmax_index] / len(indices)) + d += displacements[:, i - 1] + (curve,) = plt.plot( + temperatures[tmin_index:tmax_index], d[tmin_index:tmax_index] / len(indices) + ) plots.append(curve) ax.set_xlim((0, temperatures[tmax_index - 1])) @@ -196,15 +210,16 @@ def main(args): plt.ylim(ymin=args.ymin) if args.show_legend: - plt.legend(plots, set_of_indices, loc='upper left') + plt.legend(plots, set_of_indices, loc="upper left") # Set output device and show if args.output_filename is not None: - plt.rcParams['pdf.fonttype'] = 42 - plt.rcParams['font.family'] = 'serif' + plt.rcParams["pdf.fonttype"] = 42 + plt.rcParams["font.family"] = "serif" plt.savefig(args.output_filename) else: plt.show() + if __name__ == "__main__": main(get_options()) diff --git a/scripts/phonopy-vasp-born b/scripts/phonopy-vasp-born index cd141834..c86b4a1f 100755 --- a/scripts/phonopy-vasp-born +++ b/scripts/phonopy-vasp-born @@ -36,49 +36,64 @@ import sys import warnings + import numpy as np + from phonopy.interface.vasp import get_born_OUTCAR, get_born_vasprunxml def fracval(frac): - if frac.find('/') == -1: + if frac.find("/") == -1: return float(frac) else: - x = frac.split('/') + x = frac.split("/") return float(x[0]) / float(x[1]) def get_options(): # Parse options import argparse - parser = argparse.ArgumentParser( - description="Phonopy vasp-born command-line-tool") - parser.set_defaults(num_atoms=None, - primitive_axes=None, - supercell_matrix=None, - symmetrize_tensors=True, - read_outcar=False, - symprec=1e-5) + + parser = argparse.ArgumentParser(description="Phonopy vasp-born command-line-tool") + parser.set_defaults( + num_atoms=None, + primitive_axes=None, + supercell_matrix=None, + symmetrize_tensors=True, + read_outcar=False, + symprec=1e-5, + ) parser.add_argument( - "--dim", dest="supercell_matrix", - help="Same behavior as DIM tag") + "--dim", dest="supercell_matrix", help="Same behavior as DIM tag" + ) parser.add_argument( - "--pa", "--primitive-axis", "--primitive-axes", dest="primitive_axes", - help="Same as PRIMITIVE_AXES tags") + "--pa", + "--primitive-axis", + "--primitive-axes", + dest="primitive_axes", + help="Same as PRIMITIVE_AXES tags", + ) parser.add_argument( - "--nost", "--no-symmetrize-tensors", dest="symmetrize_tensors", + "--nost", + "--no-symmetrize-tensors", + dest="symmetrize_tensors", action="store_false", - help="Prevent from symmetrizing tensors") + help="Prevent from symmetrizing tensors", + ) parser.add_argument( - "--tolerance", dest="symprec", type=float, - help="Symmetry tolerance to search") + "--tolerance", dest="symprec", type=float, help="Symmetry tolerance to search" + ) parser.add_argument( - "--outcar", dest="read_outcar", action="store_true", - help=("Read OUTCAR instead of vasprun.xml. " - "POSCAR is necessary in this case.")) + "--outcar", + dest="read_outcar", + action="store_true", + help=( + "Read OUTCAR instead of vasprun.xml. " "POSCAR is necessary in this case." + ), + ) parser.add_argument( - "filenames", nargs='*', - help="Filenames: vasprun.xml or OUTCAR and POSCAR") + "filenames", nargs="*", help="Filenames: vasprun.xml or OUTCAR and POSCAR" + ) args = parser.parse_args() return args @@ -110,14 +125,14 @@ def main(args): if args.supercell_matrix: vals = [int(x) for x in args.supercell_matrix.split()] if len(vals) == 9: - supercell_matrix = np.reshape(np.array(vals, dtype='intc'), (3, 3)) + supercell_matrix = np.reshape(np.array(vals, dtype="intc"), (3, 3)) elif len(vals) == 3: - supercell_matrix = np.diag(np.array(vals, dtype='intc')) + supercell_matrix = np.diag(np.array(vals, dtype="intc")) else: print("Supercell matrix is incorrectly set.") sys.exit(1) else: - supercell_matrix = np.eye(3, dtype='intc') + supercell_matrix = np.eye(3, dtype="intc") with warnings.catch_warnings(): # To catch warnings as error, set warnings.simplefilter("error") @@ -131,14 +146,16 @@ def main(args): primitive_matrix=primitive_axes, supercell_matrix=supercell_matrix, symmetrize_tensors=args.symmetrize_tensors, - symprec=args.symprec) + symprec=args.symprec, + ) else: borns, epsilon, atom_indices = get_born_vasprunxml( filename=outcar_filename, primitive_matrix=primitive_axes, supercell_matrix=supercell_matrix, symmetrize_tensors=args.symmetrize_tensors, - symprec=args.symprec) + symprec=args.symprec, + ) except UserWarning: text = "# Symmetry broken" lines = [text] @@ -147,12 +164,12 @@ def main(args): try: text = "# epsilon and Z* of atoms " - text += ' '.join(["%d" % n for n in atom_indices + 1]) + text += " ".join(["%d" % n for n in atom_indices + 1]) lines = [text] lines.append(("%13.8f " * 9) % tuple(epsilon.flatten())) for z in borns: lines.append(("%13.8f " * 9) % tuple(z.flatten())) - except: + except Exception: sys.exit(1) else: print("\n".join(lines)) diff --git a/scripts/phonopy-vasp-efe b/scripts/phonopy-vasp-efe index 5116b173..956fe741 100755 --- a/scripts/phonopy-vasp-efe +++ b/scripts/phonopy-vasp-efe @@ -37,7 +37,9 @@ import io import os import sys + import numpy as np + from phonopy.interface.vasp import VasprunxmlExpat from phonopy.qha.electron import get_free_energy_at_T @@ -49,26 +51,27 @@ Here the free energy is approximately given by: """ + def get_options(): # Parse options import argparse - parser = argparse.ArgumentParser( - description="Phonopy vasp-born command-line-tool") - parser.set_defaults(tmax=1000.0, - tmin=0.0, - tstep=10.0) + + parser = argparse.ArgumentParser(description="Phonopy vasp-born command-line-tool") + parser.set_defaults(tmax=1000.0, tmin=0.0, tstep=10.0) parser.add_argument( - "--tmax", dest="tmax", type=float, - help="Maximum calculated temperature") + "--tmax", dest="tmax", type=float, help="Maximum calculated temperature" + ) parser.add_argument( - "--tmin", dest="tmin", type=float, - help="Minimum calculated temperature") + "--tmin", dest="tmin", type=float, help="Minimum calculated temperature" + ) parser.add_argument( - "--tstep", dest="tstep", type=float, - help="Calculated temperature step") + "--tstep", dest="tstep", type=float, help="Calculated temperature step" + ) parser.add_argument( - "filenames", nargs='*', - help="Filenames: vasprun.xml's of all volumes in correct order") + "filenames", + nargs="*", + help="Filenames: vasprun.xml's of all volumes in correct order", + ) args = parser.parse_args() return args @@ -77,11 +80,10 @@ def read_vasprunxml(filename): if not os.path.exists(filename): print("File %s not found." % filename) sys.exit(1) - with io.open(filename, 'rb') as f: + with io.open(filename, "rb") as f: vxml = VasprunxmlExpat(f) if not vxml.parse(): - print("Warning: Probably xml structure of %s is broken." % - filename) + print("Warning: Probably xml structure of %s is broken." % filename) return vxml print("Opening %s failed." % filename) @@ -107,8 +109,9 @@ def get_fe_ev_lines(args): eigenvalues = vxml.eigenvalues[:, :, :, 0] n_electrons = vxml.NELECT energy = vxml.energies[-1, 1] - temps, fe = get_free_energy_at_T(args.tmin, args.tmax, args.tstep, - eigenvalues, weights, n_electrons) + temps, fe = get_free_energy_at_T( + args.tmin, args.tmax, args.tstep, eigenvalues, weights, n_electrons + ) volumes.append(vxml.volume[-1]) energy_sigma0.append(energy) free_energies.append(energy - fe[0] + fe) @@ -118,15 +121,12 @@ def get_fe_ev_lines(args): assert (np.abs(temperatures - temps) < 1e-5).all() lines_fe = [] - lines_fe.append(("# volume: " + " %15.8f" * len(volumes)) - % tuple(volumes)) + lines_fe.append(("# volume: " + " %15.8f" * len(volumes)) % tuple(volumes)) lines_fe.append("# T(K) Free energies") - lines_fe += get_free_energy_lines(temperatures, - np.transpose(free_energies)) + lines_fe += get_free_energy_lines(temperatures, np.transpose(free_energies)) lines_ev = ["# cell volume energy of cell other than phonon"] - lines_ev += ["%20.8f %20.8f" % (v, e) - for v, e in zip(volumes, energy_sigma0)] + lines_ev += ["%20.8f %20.8f" % (v, e) for v, e in zip(volumes, energy_sigma0)] return lines_fe, lines_ev @@ -134,15 +134,15 @@ def get_fe_ev_lines(args): def main(args): lines_fe, lines_ev = get_fe_ev_lines(args) - with open("fe-v.dat", 'w') as w: + with open("fe-v.dat", "w") as w: w.write("\n".join(lines_fe)) w.write("\n") - print("* Electronic free energies are written in \"fe-v.dat\".") + print('* Electronic free energies are written in "fe-v.dat".') - with open("e-v.dat", 'w') as w: + with open("e-v.dat", "w") as w: w.write("\n".join(lines_ev)) w.write("\n") - print("* energy (sigma->0) and volumes are written in \"e-v.dat\".") + print('* energy (sigma->0) and volumes are written in "e-v.dat".') if __name__ == "__main__": diff --git a/setup.py b/setup.py index f6532dfc..c224d179 100644 --- a/setup.py +++ b/setup.py @@ -1,118 +1,122 @@ +"""Setup script of phonopy.""" import os -import sys -import numpy import sysconfig +import numpy + with_openmp = False try: - from setuptools import setup, Extension + from setuptools import Extension, setup + use_setuptools = True print("setuptools is used.") except ImportError: - from distutils.core import setup, Extension + from distutils.core import Extension, setup + use_setuptools = False print("distutils is used.") -try: - from setuptools_scm import get_version -except ImportError: - git_num = None - -if 'setuptools_scm' in sys.modules.keys(): - try: - git_ver = get_version() - git_num = int(git_ver.split('.')[3].split('+')[0].replace("dev", "")) - except: - git_num = None - include_dirs_numpy = [numpy.get_include()] cc = None -if 'CC' in os.environ: - if 'clang' in os.environ['CC']: - cc = 'clang' - if 'gcc' in os.environ['CC']: - cc = 'gcc' +if "CC" in os.environ: + if "clang" in os.environ["CC"]: + cc = "clang" + if "gcc" in os.environ["CC"]: + cc = "gcc" # Workaround Python issue 21121 config_var = sysconfig.get_config_var("CFLAGS") -if (config_var is not None and - "-Werror=declaration-after-statement" in config_var): - os.environ['CFLAGS'] = config_var.replace( - "-Werror=declaration-after-statement", "") +if config_var is not None and "-Werror=declaration-after-statement" in config_var: + os.environ["CFLAGS"] = config_var.replace("-Werror=declaration-after-statement", "") ###################### # _phonopy extension # ###################### -include_dirs_phonopy = ['c', ] + include_dirs_numpy -sources_phonopy = ['c/_phonopy.c', - 'c/phonopy.c', - 'c/dynmat.c', - 'c/derivative_dynmat.c', - 'c/rgrid.c', - 'c/tetrahedron_method.c'] +include_dirs_phonopy = [ + "c", +] + include_dirs_numpy +sources_phonopy = [ + "c/_phonopy.c", + "c/phonopy.c", + "c/dynmat.c", + "c/derivative_dynmat.c", + "c/rgrid.c", + "c/tetrahedron_method.c", +] if with_openmp: - extra_compile_args_phonopy = ['-fopenmp', ] - if cc == 'gcc': - extra_link_args_phonopy = ['-lgomp', ] - elif cc == 'clang': - extra_link_args_phonopy = ['-lomp'] + extra_compile_args_phonopy = [ + "-fopenmp", + ] + if cc == "gcc": + extra_link_args_phonopy = [ + "-lgomp", + ] + elif cc == "clang": + extra_link_args_phonopy = ["-lomp"] else: - extra_link_args_phonopy = ['-lgomp', ] + extra_link_args_phonopy = [ + "-lgomp", + ] else: extra_compile_args_phonopy = [] extra_link_args_phonopy = [] extension_phonopy = Extension( - 'phonopy._phonopy', + "phonopy._phonopy", extra_compile_args=extra_compile_args_phonopy, extra_link_args=extra_link_args_phonopy, include_dirs=include_dirs_phonopy, - sources=sources_phonopy) + sources=sources_phonopy, +) -ext_modules_phonopy = [extension_phonopy, ] -packages_phonopy = ['phonopy', - 'phonopy.cui', - 'phonopy.gruneisen', - 'phonopy.harmonic', - 'phonopy.interface', - 'phonopy.phonon', - 'phonopy.qha', - 'phonopy.spectrum', - 'phonopy.structure', - 'phonopy.unfolding'] -scripts_phonopy = ['scripts/phonopy', - 'scripts/phonopy-load', - 'scripts/phonopy-qha', - 'scripts/phonopy-bandplot', - 'scripts/phonopy-vasp-born', - 'scripts/phonopy-vasp-efe', - 'scripts/phonopy-crystal-born', - 'scripts/phonopy-calc-convert', - 'scripts/phonopy-propplot', - 'scripts/phonopy-tdplot', - 'scripts/phonopy-gruneisen', - 'scripts/phonopy-gruneisenplot', - 'scripts/phonopy-pdosplot'] +ext_modules_phonopy = [ + extension_phonopy, +] +packages_phonopy = [ + "phonopy", + "phonopy.cui", + "phonopy.gruneisen", + "phonopy.harmonic", + "phonopy.interface", + "phonopy.phonon", + "phonopy.qha", + "phonopy.spectrum", + "phonopy.structure", + "phonopy.unfolding", +] +scripts_phonopy = [ + "scripts/phonopy", + "scripts/phonopy-load", + "scripts/phonopy-qha", + "scripts/phonopy-bandplot", + "scripts/phonopy-vasp-born", + "scripts/phonopy-vasp-efe", + "scripts/phonopy-crystal-born", + "scripts/phonopy-calc-convert", + "scripts/phonopy-propplot", + "scripts/phonopy-tdplot", + "scripts/phonopy-gruneisen", + "scripts/phonopy-gruneisenplot", + "scripts/phonopy-pdosplot", +] -if __name__ == '__main__': - - version_nums = [None, None, None] +if __name__ == "__main__": + version_nums = [] with open("phonopy/version.py") as f: for line in f: if "__version__" in line: - for i, num in enumerate( - line.split()[2].strip('\"').split('.')): - version_nums[i] = num + for i, num in enumerate(line.split()[2].strip('"').split(".")): + version_nums.append(int(num)) break # # To deploy to pypi/conda by travis-CI if os.path.isfile("__nanoversion__.txt"): nanoversion = 0 - with open('__nanoversion__.txt') as nv: + with open("__nanoversion__.txt") as nv: try: for line in nv: nanoversion = int(line.strip()) @@ -121,39 +125,49 @@ if __name__ == '__main__': pass if nanoversion != 0: version_nums.append(nanoversion) - elif git_num: - version_nums.append(git_num) - if None in version_nums: + if len(version_nums) < 3: print("Failed to get version number in setup.py.") raise version = ".".join(["%s" % n for n in version_nums[:3]]) if len(version_nums) > 3: version += "-%d" % version_nums[3] + print(version) if use_setuptools: - setup(name='phonopy', - version=version, - description='This is the phonopy module.', - author='Atsushi Togo', - author_email='atz.togo@gmail.com', - url='http://phonopy.github.io/phonopy/', - packages=packages_phonopy, - install_requires=['numpy', 'PyYAML', 'matplotlib', 'h5py', 'spglib'], - extras_require={'cp2k': ['cp2k-input-tools']}, - provides=['phonopy'], - scripts=scripts_phonopy, - ext_modules=ext_modules_phonopy) + setup( + name="phonopy", + version=version, + description="This is the phonopy module.", + author="Atsushi Togo", + author_email="atz.togo@gmail.com", + url="https://phonopy.github.io/phonopy/", + packages=packages_phonopy, + python_requires=">=3.6", + install_requires=[ + "numpy>=1.11.0", + "PyYAML", + "matplotlib", + "h5py", + "spglib", + ], + extras_require={"cp2k": ["cp2k-input-tools"]}, + provides=["phonopy"], + scripts=scripts_phonopy, + ext_modules=ext_modules_phonopy, + ) else: - setup(name='phonopy', - version=version, - description='This is the phonopy module.', - author='Atsushi Togo', - author_email='atz.togo@gmail.com', - url='http://phonopy.github.io/phonopy/', - packages=packages_phonopy, - requires=['numpy', 'PyYAML', 'matplotlib', 'h5py', 'spglib'], - provides=['phonopy'], - scripts=scripts_phonopy, - ext_modules=ext_modules_phonopy) + setup( + name="phonopy", + version=version, + description="This is the phonopy module.", + author="Atsushi Togo", + author_email="atz.togo@gmail.com", + url="https://phonopy.github.io/phonopy/", + packages=packages_phonopy, + requires=["numpy", "PyYAML", "matplotlib", "h5py", "spglib"], + provides=["phonopy"], + scripts=scripts_phonopy, + ext_modules=ext_modules_phonopy, + ) diff --git a/test/BORN_SnO2 b/test/BORN_SnO2 index 4e653294..f61142f7 100644 --- a/test/BORN_SnO2 +++ b/test/BORN_SnO2 @@ -1,4 +1,4 @@ # epsilon and Z* of atoms 1 5 - 4.86254650 0.00000000 0.00000000 0.00000000 4.86254650 0.00000000 0.00000000 0.00000000 4.88556982 - -2.04586183 0.74685500 0.00000000 0.74685500 -2.04586183 0.00000000 0.00000000 0.00000000 -2.24229768 - 4.09172366 -0.47201182 0.00000000 -0.47201182 4.09172366 0.00000000 0.00000000 0.00000000 4.48459536 + 4.86254650 0.00000000 0.00000000 0.00000000 4.86254650 0.00000000 0.00000000 0.00000000 4.88556982 + -2.04586183 0.74685500 0.00000000 0.74685500 -2.04586183 0.00000000 0.00000000 0.00000000 -2.24229768 + 4.09172366 -0.47201182 0.00000000 -0.47201182 4.09172366 0.00000000 0.00000000 0.00000000 4.48459536 diff --git a/test/FORCE_SETS_NaCl b/test/FORCE_SETS_NaCl index 319468a0..eb9f19a4 100644 --- a/test/FORCE_SETS_NaCl +++ b/test/FORCE_SETS_NaCl @@ -1,7 +1,7 @@ -64 -2 +64 +2 -1 +1 0.0100000000000000 0.0000000000000000 0.0000000000000000 -0.0180619400 0.0000000000 0.0000000000 0.0030240400 0.0000000000 0.0000000000 @@ -68,7 +68,7 @@ 0.0001936100 0.0000000000 -0.0000011800 -0.0002359000 0.0000000000 -0.0000000900 -33 +33 0.0100000000000000 0.0000000000000000 0.0000000000000000 -0.0000721800 -0.0004247300 -0.0004247300 -0.0000667600 0.0004272300 0.0004272300 diff --git a/test/FORCE_SETS_SnO2 b/test/FORCE_SETS_SnO2 index 24ca44a8..d98501a9 100644 --- a/test/FORCE_SETS_SnO2 +++ b/test/FORCE_SETS_SnO2 @@ -1,7 +1,7 @@ -72 -5 +72 +5 -1 +1 0.0100000000000000 0.0000000000000000 0.0000000000000000 -0.1326124400 0.0953662100 0.0000000000 0.0036882200 -0.0007426000 0.0000000000 @@ -76,7 +76,7 @@ 0.0020857800 -0.0006094000 0.0000000000 -0.0018659600 -0.0005957800 0.0000000000 -1 +1 -0.0100000000000000 0.0000000000000000 0.0000000000000000 0.1315232800 -0.0942450800 0.0000000000 -0.0036971200 0.0007581300 0.0000000000 @@ -151,7 +151,7 @@ -0.0021135900 0.0006225900 0.0000000000 0.0018667200 0.0005900900 0.0000000000 -1 +1 0.0000000000000000 0.0000000000000000 0.0100000000000000 0.0017298700 -0.0017298700 -0.1523772100 -0.0000126600 0.0000105600 -0.0026356000 @@ -226,7 +226,7 @@ 0.0000245300 -0.0000245300 -0.0103711300 -0.0000004500 0.0000001900 -0.0032999200 -49 +49 0.0100000000000000 0.0000000000000000 0.0000000000000000 0.0392106900 -0.0308526200 0.0000000000 -0.0075897600 -0.0025882800 0.0000000000 @@ -301,7 +301,7 @@ 0.0017027500 -0.0014744500 0.0000000000 0.0016835500 0.0014798700 0.0000000000 -49 +49 0.0000000000000000 0.0000000000000000 0.0100000000000000 0.0001534300 -0.0001534300 0.0175182500 -0.0000147700 0.0000082200 0.0088160500 diff --git a/test/FORCE_SETS_TiO2 b/test/FORCE_SETS_TiO2 index 742c016c..8e37469c 100644 --- a/test/FORCE_SETS_TiO2 +++ b/test/FORCE_SETS_TiO2 @@ -1,7 +1,7 @@ -108 -6 +108 +6 -1 +1 0.0100000000000000 0.0000000000000000 0.0000000000000000 -0.2264017900 0.0000000000 0.0030145900 0.0383601000 0.0000000000 -0.0067958100 @@ -112,7 +112,7 @@ -0.0020587900 0.0023404700 0.0001710400 -0.0020906100 -0.0023321900 -0.0001614000 -1 +1 0.0000000000000000 0.0100000000000000 0.0000000000000000 0.0000000000 -0.0390997300 0.0035243500 -0.0000592900 0.0016791000 0.0038355500 @@ -223,7 +223,7 @@ 0.0005450400 -0.0003284400 -0.0006778400 -0.0005450400 -0.0003284400 -0.0006778400 -1 +1 0.0000000000000000 0.0000000000000000 0.0100000000000000 0.0000000000 0.0000000000 -0.1146941600 0.0104587200 0.0000000000 -0.0010771500 @@ -334,7 +334,7 @@ 0.0007939700 -0.0008290600 0.0010564000 -0.0007939700 -0.0008290600 0.0010564000 -1 +1 0.0000000000000000 0.0000000000000000 -0.0100000000000000 0.0000000000 0.0000000000 0.1275488800 -0.0105505400 0.0000000000 0.0087884300 @@ -445,7 +445,7 @@ -0.0008056900 0.0008251200 -0.0010715900 0.0008056900 0.0008251200 -0.0010715900 -73 +73 0.0100000000000000 0.0000000000000000 0.0000000000000000 0.0336171500 0.0000000000 0.0112003900 -0.0314516400 0.0000000000 0.0038095900 @@ -556,7 +556,7 @@ 0.0040075800 -0.0000121300 0.0000021600 -0.0017766700 0.0050905100 -0.0002548900 -73 +73 0.0000000000000000 0.0000000000000000 0.0100000000000000 -0.0136422700 0.0000000000 0.0230621000 0.0000000000 0.0000000000 0.0042380900 diff --git a/test/POSCAR_NaCl b/test/POSCAR_NaCl index e7e01402..b28cd1d7 100644 --- a/test/POSCAR_NaCl +++ b/test/POSCAR_NaCl @@ -1,5 +1,5 @@ -Na Cl - 1.00000000000000 +Na Cl + 1.00000000000000 5.6903014761756712 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.6903014761756712 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.6903014761756712 diff --git a/test/conftest.py b/test/conftest.py index 21a9ec31..f5968ac4 100644 --- a/test/conftest.py +++ b/test/conftest.py @@ -1,233 +1,307 @@ +"""Pytest configuration.""" import os -import pytest -import phonopy +from typing import Tuple + import numpy as np +import pytest + +import phonopy +from phonopy import Phonopy from phonopy.structure.atoms import PhonopyAtoms current_dir = os.path.dirname(os.path.abspath(__file__)) -@pytest.fixture(scope='session') -def ph_nacl(): +@pytest.fixture(scope="session") +def ph_nacl() -> Phonopy: + """Return Phonopy class instance of NaCl 2x2x2.""" yaml_filename = os.path.join(current_dir, "phonopy_disp_NaCl.yaml") force_sets_filename = os.path.join(current_dir, "FORCE_SETS_NaCl") born_filename = os.path.join(current_dir, "BORN_NaCl") - return phonopy.load(yaml_filename, - force_sets_filename=force_sets_filename, - born_filename=born_filename, - is_compact_fc=False, - log_level=1, produce_fc=True) + return phonopy.load( + yaml_filename, + force_sets_filename=force_sets_filename, + born_filename=born_filename, + is_compact_fc=False, + log_level=1, + produce_fc=True, + ) -@pytest.fixture(scope='session') -def ph_nacl_nofcsym(): +@pytest.fixture(scope="session") +def ph_nacl_nofcsym() -> Phonopy: + """Return Phonopy class instance of NaCl 2x2x2 without symmetrizing fc2.""" yaml_filename = os.path.join(current_dir, "phonopy_disp_NaCl.yaml") force_sets_filename = os.path.join(current_dir, "FORCE_SETS_NaCl") born_filename = os.path.join(current_dir, "BORN_NaCl") - return phonopy.load(yaml_filename, - force_sets_filename=force_sets_filename, - born_filename=born_filename, - symmetrize_fc=False, - log_level=1, produce_fc=True) + return phonopy.load( + yaml_filename, + force_sets_filename=force_sets_filename, + born_filename=born_filename, + symmetrize_fc=False, + log_level=1, + produce_fc=True, + ) -@pytest.fixture(scope='session') -def ph_nacl_compact_fcsym(): +@pytest.fixture(scope="session") +def ph_nacl_compact_fcsym() -> Phonopy: + """Return Phonopy class instance of NaCl 2x2x2 with compact fc2.""" yaml_filename = os.path.join(current_dir, "phonopy_disp_NaCl.yaml") force_sets_filename = os.path.join(current_dir, "FORCE_SETS_NaCl") born_filename = os.path.join(current_dir, "BORN_NaCl") - return phonopy.load(yaml_filename, - force_sets_filename=force_sets_filename, - born_filename=born_filename, - is_compact_fc=True, - log_level=1, produce_fc=True) + return phonopy.load( + yaml_filename, + force_sets_filename=force_sets_filename, + born_filename=born_filename, + is_compact_fc=True, + log_level=1, + produce_fc=True, + ) -@pytest.fixture(scope='session') -def ph_nacl_nonac(): +@pytest.fixture(scope="session") +def ph_nacl_nonac() -> Phonopy: + """Return Phonopy class instance of NaCl 2x2x2 without NAC.""" yaml_filename = os.path.join(current_dir, "phonopy_disp_NaCl.yaml") force_sets_filename = os.path.join(current_dir, "FORCE_SETS_NaCl") - return phonopy.load(yaml_filename, - force_sets_filename=force_sets_filename, - is_nac=False, - is_compact_fc=False, - log_level=1, produce_fc=True) + return phonopy.load( + yaml_filename, + force_sets_filename=force_sets_filename, + is_nac=False, + is_compact_fc=False, + log_level=1, + produce_fc=True, + ) -@pytest.fixture(scope='session') -def ph_nacl_nonac_compact_fc(): +@pytest.fixture(scope="session") +def ph_nacl_nonac_compact_fc() -> Phonopy: + """Return Phonopy class instance of NaCl 2x2x2 without NAC with compact fc2.""" yaml_filename = os.path.join(current_dir, "phonopy_disp_NaCl.yaml") force_sets_filename = os.path.join(current_dir, "FORCE_SETS_NaCl") - return phonopy.load(yaml_filename, - force_sets_filename=force_sets_filename, - is_nac=False, - is_compact_fc=True, - log_level=1, produce_fc=True) + return phonopy.load( + yaml_filename, + force_sets_filename=force_sets_filename, + is_nac=False, + is_compact_fc=True, + log_level=1, + produce_fc=True, + ) -@pytest.fixture(scope='session') -def ph_nacl_nonac_dense_svecs(): +@pytest.fixture(scope="session") +def ph_nacl_nonac_dense_svecs() -> Phonopy: + """Return Phonopy class instance of NaCl 2x2x2 without NAC with dense svecs.""" yaml_filename = os.path.join(current_dir, "phonopy_disp_NaCl.yaml") force_sets_filename = os.path.join(current_dir, "FORCE_SETS_NaCl") - return phonopy.load(yaml_filename, - force_sets_filename=force_sets_filename, - is_nac=False, - is_compact_fc=True, - store_dense_svecs=True, - log_level=1, produce_fc=True) + return phonopy.load( + yaml_filename, + force_sets_filename=force_sets_filename, + is_nac=False, + is_compact_fc=True, + store_dense_svecs=True, + log_level=1, + produce_fc=True, + ) -@pytest.fixture(scope='session') -def ph_sno2(): +@pytest.fixture(scope="session") +def ph_sno2() -> Phonopy: + """Return Phonopy class instance of rutile SnO2 2x2x3.""" yaml_filename = os.path.join(current_dir, "phonopy_disp_SnO2.yaml") force_sets_filename = os.path.join(current_dir, "FORCE_SETS_SnO2") born_filename = os.path.join(current_dir, "BORN_SnO2") - return phonopy.load(yaml_filename, - force_sets_filename=force_sets_filename, - born_filename=born_filename, - is_compact_fc=False, - log_level=1, produce_fc=True) + return phonopy.load( + yaml_filename, + force_sets_filename=force_sets_filename, + born_filename=born_filename, + is_compact_fc=False, + log_level=1, + produce_fc=True, + ) -@pytest.fixture(scope='session') -def ph_tio2(): +@pytest.fixture(scope="session") +def ph_tio2() -> Phonopy: + """Return Phonopy class instance of anataze TiO2 3x3x1.""" yaml_filename = os.path.join(current_dir, "phonopy_disp_TiO2.yaml") force_sets_filename = os.path.join(current_dir, "FORCE_SETS_TiO2") born_filename = os.path.join(current_dir, "BORN_TiO2") - return phonopy.load(yaml_filename, - force_sets_filename=force_sets_filename, - born_filename=born_filename, - is_compact_fc=False, - log_level=1, produce_fc=True) + return phonopy.load( + yaml_filename, + force_sets_filename=force_sets_filename, + born_filename=born_filename, + is_compact_fc=False, + log_level=1, + produce_fc=True, + ) -@pytest.fixture(scope='session') -def ph_zr3n4(): +@pytest.fixture(scope="session") +def ph_zr3n4() -> Phonopy: + """Return Phonopy class instance of anataze Zr3N4 1x1x1.""" yaml_filename = os.path.join(current_dir, "phonopy_params_Zr3N4.yaml") - return phonopy.load(yaml_filename, - is_compact_fc=False, - log_level=1, produce_fc=True) + return phonopy.load( + yaml_filename, is_compact_fc=False, log_level=1, produce_fc=True + ) -@pytest.fixture(scope='session') -def ph_tipn3(): +@pytest.fixture(scope="session") +def ph_tipn3() -> Phonopy: + """Return Phonopy class instance of anataze TiPN3 4x2x1.""" yaml_filename = os.path.join(current_dir, "phonopy_params_TiPN3.yaml.xz") - return phonopy.load(yaml_filename, - is_compact_fc=False, - log_level=1, produce_fc=True) + return phonopy.load( + yaml_filename, is_compact_fc=False, log_level=1, produce_fc=True + ) -@pytest.fixture(scope='session') -def convcell_sio2(): - symbols = ['Si'] * 2 + ['O'] * 4 - lattice = [[4.65, 0, 0], - [0, 4.75, 0], - [0, 0, 3.25]] - points = [[0.0, 0.0, 0.0], - [0.5, 0.5, 0.5], - [0.3, 0.3, 0.0], - [0.7, 0.7, 0.0], - [0.2, 0.8, 0.5], - [0.8, 0.2, 0.5]] - return PhonopyAtoms(cell=lattice, - scaled_positions=points, - symbols=symbols) +@pytest.fixture(scope="session") +def ph_nacl_gruneisen() -> Tuple[Phonopy, Phonopy, Phonopy]: + """Return Phonopy class instances of NaCl 2x2x2 at three volumes.""" + ph0 = phonopy.load( + os.path.join(current_dir, "phonopy_params_NaCl-1.00.yaml.xz"), + log_level=1, + produce_fc=True, + ) + ph_minus = phonopy.load( + os.path.join(current_dir, "phonopy_params_NaCl-0.995.yaml.xz"), + log_level=1, + produce_fc=True, + ) + ph_plus = phonopy.load( + os.path.join(current_dir, "phonopy_params_NaCl-1.005.yaml.xz"), + log_level=1, + produce_fc=True, + ) + return ph0, ph_minus, ph_plus -@pytest.fixture(scope='session') -def primcell_si(): - symbols = ['Si'] * 2 - lattice = [[0, 2.73, 2.73], - [2.73, 0, 2.73], - [2.73, 2.73, 0]] - points = [[0.75, 0.75, 0.75], - [0.5, 0.5, 0.5]] - return PhonopyAtoms(cell=lattice, - scaled_positions=points, - symbols=symbols) +@pytest.fixture(scope="session") +def convcell_sio2() -> PhonopyAtoms: + """Return PhonopyAtoms class instance of rutile SiO2.""" + symbols = ["Si"] * 2 + ["O"] * 4 + lattice = [[4.65, 0, 0], [0, 4.75, 0], [0, 0, 3.25]] + points = [ + [0.0, 0.0, 0.0], + [0.5, 0.5, 0.5], + [0.3, 0.3, 0.0], + [0.7, 0.7, 0.0], + [0.2, 0.8, 0.5], + [0.8, 0.2, 0.5], + ] + return PhonopyAtoms(cell=lattice, scaled_positions=points, symbols=symbols) -@pytest.fixture(scope='session') -def convcell_nacl(): - symbols = ['Na'] * 4 + ['Cl'] * 4 +@pytest.fixture(scope="session") +def primcell_si() -> PhonopyAtoms: + """Return PhonopyAtoms class instance of primitive cell of Si.""" + symbols = ["Si"] * 2 + lattice = [[0, 2.73, 2.73], [2.73, 0, 2.73], [2.73, 2.73, 0]] + points = [[0.75, 0.75, 0.75], [0.5, 0.5, 0.5]] + return PhonopyAtoms(cell=lattice, scaled_positions=points, symbols=symbols) + + +@pytest.fixture(scope="session") +def convcell_nacl() -> PhonopyAtoms: + """Return PhonopyAtoms instance of conventional unit cell of NaCl.""" + symbols = ["Na"] * 4 + ["Cl"] * 4 a = 5.6903014761756712 lattice = [[a, 0, 0], [0, a, 0], [0, 0, a]] - points = [[0.0, 0.0, 0.0], - [0.0, 0.5, 0.5], - [0.5, 0.0, 0.5], - [0.5, 0.5, 0.0], - [0.5, 0.5, 0.5], - [0.5, 0.0, 0.0], - [0.0, 0.5, 0.0], - [0.0, 0.0, 0.5]] - return PhonopyAtoms(cell=lattice, - scaled_positions=points, - symbols=symbols) + points = [ + [0.0, 0.0, 0.0], + [0.0, 0.5, 0.5], + [0.5, 0.0, 0.5], + [0.5, 0.5, 0.0], + [0.5, 0.5, 0.5], + [0.5, 0.0, 0.0], + [0.0, 0.5, 0.0], + [0.0, 0.0, 0.5], + ] + return PhonopyAtoms(cell=lattice, scaled_positions=points, symbols=symbols) -@pytest.fixture(scope='session') -def primcell_nacl(): - symbols = ['Na', 'Cl'] +@pytest.fixture(scope="session") +def primcell_nacl() -> PhonopyAtoms: + """Return PhonopyAtoms class instance of primitive cell of NaCl.""" + symbols = ["Na", "Cl"] x = 5.6903014761756712 / 2 lattice = [[0, x, x], [x, 0, x], [x, x, 0]] points = [[0, 0, 0], [0.5, 0.5, 0.5]] - return PhonopyAtoms(cell=lattice, - scaled_positions=points, - symbols=symbols) + return PhonopyAtoms(cell=lattice, scaled_positions=points, symbols=symbols) -@pytest.fixture(scope='session') -def convcell_cr(): - symbols = ['Cr'] * 2 +@pytest.fixture(scope="session") +def convcell_cr() -> PhonopyAtoms: + """Return PhonopyAtoms class instance of primitive cell of Cr.""" + symbols = ["Cr"] * 2 a = 2.812696943681890 lattice = [[a, 0, 0], [0, a, 0], [0, 0, a]] points = [[0.0, 0.0, 0.0], [0.5, 0.5, 0.5]] - return PhonopyAtoms(cell=lattice, - scaled_positions=points, - symbols=symbols) + return PhonopyAtoms(cell=lattice, scaled_positions=points, symbols=symbols) -@pytest.fixture(scope='session') +@pytest.fixture(scope="session") def helper_methods(): - class HelperMethods(object): + """Return methods to compare cells.""" + + class HelperMethods: @classmethod - def compare_cells_with_order(cls, cell, cell_ref): - np.testing.assert_allclose(cell.cell, cell_ref.cell, atol=1e-5) + def compare_cells_with_order( + cls, cell: PhonopyAtoms, cell_ref: PhonopyAtoms, symprec=1e-5 + ): + """Compare two cells with the same orders of positions.""" + np.testing.assert_allclose(cell.cell, cell_ref.cell, atol=symprec) cls.compare_positions_with_order( - cell.scaled_positions, cell_ref.scaled_positions, cell.cell) + cell.scaled_positions, cell_ref.scaled_positions, cell.cell + ) np.testing.assert_array_equal(cell.numbers, cell_ref.numbers) - np.testing.assert_allclose(cell.masses, cell_ref.masses, atol=1e-5) + np.testing.assert_allclose(cell.masses, cell_ref.masses, atol=symprec) @classmethod - def compare_positions_with_order(cls, pos, pos_ref, lattice): - """lattice : basis vectors in row vectors""" + def compare_positions_with_order(cls, pos, pos_ref, lattice, symprec=1e-5): + """Compare two lists of positions and orders. + + lattice : + Basis vectors in row vectors. + + """ diff = pos - pos_ref diff -= np.rint(diff) dist = (np.dot(diff, lattice) ** 2).sum(axis=1) - assert (dist < 1e-5).all() + assert (dist < symprec).all() @classmethod - def compare_cells(cls, cell, cell_ref): - np.testing.assert_allclose(cell.cell, cell_ref.cell, atol=1e-5) + def compare_cells( + cls, cell: PhonopyAtoms, cell_ref: PhonopyAtoms, symprec=1e-5 + ): + """Compare two cells where position orders can be different.""" + np.testing.assert_allclose(cell.cell, cell_ref.cell, atol=symprec) indices = cls.compare_positions_in_arbitrary_order( - cell.scaled_positions, - cell_ref.scaled_positions, - cell.cell) - np.testing.assert_array_equal(cell.numbers, - cell_ref.numbers[indices]) - np.testing.assert_allclose(cell.masses, cell_ref.masses[indices], - atol=1e-5) + cell.scaled_positions, cell_ref.scaled_positions, cell.cell + ) + np.testing.assert_array_equal(cell.numbers, cell_ref.numbers[indices]) + np.testing.assert_allclose( + cell.masses, cell_ref.masses[indices], atol=symprec + ) @classmethod def compare_positions_in_arbitrary_order( - cls, pos_in, pos_ref, lattice): + cls, pos_in, pos_ref, lattice, symprec=1e-5 + ): + """Compare two sets of positions irrespective of orders. + + lattice : + Basis vectors in row vectors. + + """ indices = [] for pos in pos_in: diff = pos_ref - pos diff -= np.rint(diff) dist = (np.dot(diff, lattice) ** 2).sum(axis=1) - matches = np.where(dist < 1e-5)[0] + matches = np.where(dist < symprec)[0] assert len(matches) == 1 indices.append(matches[0]) return indices diff --git a/test/gruneisen/test_gruneisen.py b/test/gruneisen/test_gruneisen.py new file mode 100644 index 00000000..efa143d0 --- /dev/null +++ b/test/gruneisen/test_gruneisen.py @@ -0,0 +1,127 @@ +"""Tests for mode Grueneisen parameter calculations.""" +import numpy as np + +from phonopy.api_gruneisen import PhonopyGruneisen +from phonopy.phonon.band_structure import get_band_qpoints + +g_mesh = """0.12500 0.12500 0.12500 +1.04385 1.04385 1.68241 4.56751 4.56751 7.32195 +2.38570 2.38570 1.07782 2.71789 2.71789 1.14708 +0.37500 0.12500 0.12500 +2.29266 2.63503 3.82479 4.06171 4.68276 6.60720 +0.75436 2.92943 1.47937 2.55250 2.77701 1.20036 +-0.37500 0.12500 0.12500 +3.07344 3.48896 3.91785 4.14173 4.98868 6.08005 +1.89395 1.99378 2.33219 2.73322 1.49340 1.29484 +-0.12500 0.12500 0.12500 +1.69982 1.88158 3.16537 4.49215 4.65310 6.74445 +0.95084 1.42584 2.02329 2.68580 2.77269 1.14648 +0.37500 0.37500 0.12500 +2.28442 2.55009 4.45582 4.52108 4.75914 5.67818 +0.56672 0.74916 2.10550 2.58308 2.80330 1.29811 +0.62500 0.37500 0.12500 +3.10169 3.72884 3.84990 4.62905 5.05864 5.16538 +0.75942 0.78216 1.15448 2.30108 2.49176 2.49031 +-0.12500 0.37500 0.12500 +2.82346 3.32426 3.91327 4.62218 4.76938 5.82155 +0.76246 1.98425 2.02484 2.04431 2.69811 1.34916 +-0.37500 -0.37500 0.12500 +2.59000 2.90443 4.17309 4.82480 5.01936 5.18587 +0.46441 0.51933 0.41135 2.79428 2.46040 2.73791 +0.37500 0.37500 0.37500 +2.81962 2.81962 4.10816 4.10816 4.50450 6.61282 +2.41042 2.41042 2.62666 2.62666 1.22028 1.22182 +0.62500 0.37500 0.37500 +3.24912 3.44175 4.14300 4.54509 4.95687 5.44715 +1.63622 0.53249 2.81233 1.63424 2.32545 1.68339 +""" +g_mesh_weights = [2, 6, 6, 6, 6, 12, 12, 6, 2, 6] + +band_distances = [ + 0.00000, + 0.01524, + 0.03048, + 0.04573, + 0.06097, + 0.07621, + 0.09145, + 0.10670, + 0.12194, + 0.13718, +] + +band_qpoints = [ + [0.05, 0.05, 0.05], + [0.1, 0.1, 0.1], + [0.15, 0.15, 0.15], + [0.2, 0.2, 0.2], + [0.25, 0.25, 0.25], + [0.3, 0.3, 0.3], + [0.35, 0.35, 0.35], + [0.4, 0.4, 0.4], + [0.45, 0.45, 0.45], + [0.5, 0.5, 0.5], +] + +band_freqs = [ + [0.42308, 0.42308, 0.68031, 4.64043, 4.64043, 7.42914], + [0.83972, 0.83972, 1.35220, 4.59739, 4.59739, 7.36643], + [1.24443, 1.24443, 2.00744, 4.53339, 4.53339, 7.27021], + [1.63317, 1.63317, 2.63788, 4.45593, 4.45593, 7.14938], + [2.00294, 2.00294, 3.23475, 4.36962, 4.36962, 7.01118], + [2.35072, 2.35072, 3.78773, 4.27444, 4.27444, 6.85963], + [2.67175, 2.67175, 4.28363, 4.16713, 4.16713, 6.69691], + [2.95657, 2.95657, 4.70278, 4.04627, 4.04627, 6.52914], + [3.18151, 3.18151, 5.00801, 3.92482, 3.92482, 6.38074], + [3.27963, 3.27963, 5.12773, 3.86212, 3.86212, 6.31436], +] + +band_gammas = [ + [2.36459, 2.36459, 1.05823, 2.68689, 2.68689, 1.11547], + [2.37765, 2.37765, 1.06969, 2.70671, 2.70671, 1.13436], + [2.39379, 2.39379, 1.08730, 2.72775, 2.72775, 1.16105], + [2.40734, 2.40734, 1.10963, 2.73745, 2.73745, 1.18954], + [2.41461, 2.41461, 1.13585, 2.72714, 2.72714, 1.21346], + [2.41536, 2.41536, 1.16600, 2.69593, 2.69593, 1.22738], + [2.41229, 2.41229, 1.20083, 2.65080, 2.65080, 1.22756], + [2.40875, 2.40875, 1.24105, 2.60380, 2.60380, 1.21218], + [2.40561, 2.40561, 1.28357, 2.56938, 2.56938, 1.18435], + [2.40258, 2.40258, 1.30649, 2.55861, 2.55861, 1.16628], +] + + +def test_gruneisen_mesh(ph_nacl_gruneisen): + """Test of mode Grueneisen parameter calculation on sampling mesh.""" + ph0, ph_minus, ph_plus = ph_nacl_gruneisen + phg = PhonopyGruneisen(ph0, ph_minus, ph_plus) + phg.set_mesh([4, 4, 4]) + # qpoints, weights, freqs, eigvecs, gamma = phg.get_mesh() + weights = [] + g_mesh_vals = np.reshape(np.asarray(g_mesh.split(), dtype="double"), (-1, 15)) + for i, (qpt, w, freqs, _, gammas) in enumerate(zip(*phg.get_mesh())): + weights.append(w) + # print(" ".join(["%.5f" % v for v in qpt])) + # print(" ".join(["%.5f" % v for v in freqs])) + # print(" ".join(["%.5f" % v for v in gammas])) + np.testing.assert_allclose(np.r_[qpt, freqs, gammas], g_mesh_vals[i], atol=1e-5) + np.testing.assert_array_equal(weights, g_mesh_weights) + + +def test_gruneisen_band(ph_nacl_gruneisen): + """Test of mode Grueneisen parameter calculation along band paths.""" + paths = get_band_qpoints([[[0.05, 0.05, 0.05], [0.5, 0.5, 0.5]]], npoints=10) + ph0, ph_minus, ph_plus = ph_nacl_gruneisen + phg = PhonopyGruneisen(ph0, ph_minus, ph_plus) + phg.set_band_structure(paths) + qpoints, distances, freqs, _, gammas = phg.get_band_structure() + # print(", ".join(["%.5f" % v for v in distances[0]])) + np.testing.assert_allclose(distances[0], band_distances, atol=1e-5) + np.testing.assert_allclose(qpoints[0], band_qpoints, atol=1e-5) + # for line in freqs[0].reshape(-1, 6): + # print(", ".join(["%.5f" % v for v in line])) + for freqs_q, band_freqs_q in zip(freqs[0], band_freqs): + np.testing.assert_allclose(np.sort(freqs_q), np.sort(band_freqs_q), atol=1e-5) + # for line in gammas[0].reshape(-1, 6): + # print(", ".join(["%.5f" % v for v in line])) + for gammas_q, band_gammas_q in zip(gammas[0], band_gammas): + np.testing.assert_allclose(np.sort(gammas_q), np.sort(band_gammas_q), atol=1e-5) diff --git a/test/harmonic/comm_points.dat b/test/harmonic/comm_points.dat index 25cb2170..6df59c32 100644 --- a/test/harmonic/comm_points.dat +++ b/test/harmonic/comm_points.dat @@ -29,4 +29,4 @@ 29 0.00 0.25 0.75 30 0.00 0.50 0.00 31 0.00 0.75 0.25 -32 0.00 0.00 0.50 \ No newline at end of file +32 0.00 0.00 0.50 diff --git a/test/harmonic/test_derivative_dynmat.py b/test/harmonic/test_derivative_dynmat.py index a42e15f6..4c525833 100644 --- a/test/harmonic/test_derivative_dynmat.py +++ b/test/harmonic/test_derivative_dynmat.py @@ -1,47 +1,98 @@ -import pytest +"""Tests for routines in derivative_dynmat.py.""" import numpy as np + +from phonopy import Phonopy from phonopy.harmonic.derivative_dynmat import DerivativeOfDynamicalMatrix - ddm_ph_nacl = [ - -0.2568036, 0.6947168, 0.0337825, 0.0342511, 0.0337825, - 0.0342511, 0.6947168, 0.0561427, 0.0342511, 0.1430624, - 0.0342511, 0.1430624, 2.0750808, -1.5152406, 2.0750808, - -1.5152406, -1.5152406, 1.3859454, -1.5152406, 1.3859454, - 2.0750808, -1.5152406, 2.0750808, -1.5152406, -1.5152406, - 1.3859454, -1.5152406, 1.3859454] + -0.2568036, + 0.6947168, + 0.0337825, + 0.0342511, + 0.0337825, + 0.0342511, + 0.6947168, + 0.0561427, + 0.0342511, + 0.1430624, + 0.0342511, + 0.1430624, + 2.0750808, + -1.5152406, + 2.0750808, + -1.5152406, + -1.5152406, + 1.3859454, + -1.5152406, + 1.3859454, + 2.0750808, + -1.5152406, + 2.0750808, + -1.5152406, + -1.5152406, + 1.3859454, + -1.5152406, + 1.3859454, +] ddm_ph_nacl_nonac = [ - 0.8832905, -0.2233653, 0.0337825, 0.0342511, 0.0337825, - 0.0342511, -0.2233653, 0.7954454, 0.0342511, 0.1430624, - 0.0342511, 0.1430624, 0.3493735, -0.1255825, 0.3493735, - -0.1255825, -0.1255825, 0.2668973, -0.1255825, 0.2668973, - 0.3493735, -0.1255825, 0.3493735, -0.1255825, -0.1255825, - 0.2668973, -0.1255825, 0.2668973] + 0.8832905, + -0.2233653, + 0.0337825, + 0.0342511, + 0.0337825, + 0.0342511, + -0.2233653, + 0.7954454, + 0.0342511, + 0.1430624, + 0.0342511, + 0.1430624, + 0.3493735, + -0.1255825, + 0.3493735, + -0.1255825, + -0.1255825, + 0.2668973, + -0.1255825, + 0.2668973, + 0.3493735, + -0.1255825, + 0.3493735, + -0.1255825, + -0.1255825, + 0.2668973, + -0.1255825, + 0.2668973, +] -def test_ddm_nac(ph_nacl): +def test_ddm_nac(ph_nacl: Phonopy): + """Test by NaCl.""" _assert(ph_nacl, ddm_ph_nacl) -def test_ddm_nac_compact(ph_nacl_compact_fcsym): +def test_ddm_nac_compact(ph_nacl_compact_fcsym: Phonopy): + """Test by NaCl with compact fc.""" _assert(ph_nacl_compact_fcsym, ddm_ph_nacl) -def test_ddm_nonac(ph_nacl_nonac): +def test_ddm_nonac(ph_nacl_nonac: Phonopy): + """Test by NaCl without NAC.""" _assert(ph_nacl_nonac, ddm_ph_nacl_nonac) -def test_ddm_nonac_compact(ph_nacl_nonac_compact_fc): +def test_ddm_nonac_compact(ph_nacl_nonac_compact_fc: Phonopy): + """Test by NaCl without NAC and with compact fc.""" _assert(ph_nacl_nonac_compact_fc, ddm_ph_nacl_nonac) -def _assert(ph, ref_vals, show=False): +def _assert(ph: Phonopy, ref_vals, show=False): dynmat = ph.dynamical_matrix ddynmat = DerivativeOfDynamicalMatrix(dynmat) ddynmat.run([0, 0.1, 0.1]) - ddm = ddynmat.get_derivative_of_dynamical_matrix() - condition = (np.abs(ddm) > 1e-8) + ddm = ddynmat.d_dynamical_matrix + condition = np.abs(ddm) > 1e-8 vals = np.extract(condition, ddm).real if show: _show(vals) diff --git a/test/harmonic/test_dynamical_matrix.py b/test/harmonic/test_dynamical_matrix.py index a515bbd7..33624868 100644 --- a/test/harmonic/test_dynamical_matrix.py +++ b/test/harmonic/test_dynamical_matrix.py @@ -1,87 +1,394 @@ -import pytest +"""Tests for dynamical matrix classes.""" import numpy as np - +import pytest dynmat_ref_000 = [ - 0.052897, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, - -0.042597, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, - 0.000000, 0.000000, 0.052897, 0.000000, 0.000000, 0.000000, - 0.000000, 0.000000, -0.042597, 0.000000, 0.000000, 0.000000, - 0.000000, 0.000000, 0.000000, 0.000000, 0.052897, 0.000000, - 0.000000, 0.000000, 0.000000, 0.000000, -0.042597, 0.000000, - -0.042597, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, - 0.034302, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, - 0.000000, 0.000000, -0.042597, 0.000000, 0.000000, 0.000000, - 0.000000, 0.000000, 0.034302, 0.000000, 0.000000, 0.000000, - 0.000000, 0.000000, 0.000000, 0.000000, -0.042597, 0.000000, - 0.000000, 0.000000, 0.000000, 0.000000, 0.034302, 0.000000] + 0.052897, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + -0.042597, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.052897, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + -0.042597, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.052897, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + -0.042597, + 0.000000, + -0.042597, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.034302, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + -0.042597, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.034302, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + -0.042597, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.034302, + 0.000000, +] dynmat_ref_252525 = [ - 0.075295, 0.000000, 0.016777, 0.000000, 0.016777, 0.000000, - -0.040182, 0.000000, -0.004226, 0.000000, -0.004226, 0.000000, - 0.016777, 0.000000, 0.075295, 0.000000, 0.016777, 0.000000, - -0.004226, 0.000000, -0.040182, 0.000000, -0.004226, 0.000000, - 0.016777, 0.000000, 0.016777, 0.000000, 0.075295, 0.000000, - -0.004226, 0.000000, -0.004226, 0.000000, -0.040182, 0.000000, - -0.040182, 0.000000, -0.004226, 0.000000, -0.004226, 0.000000, - 0.055704, 0.000000, 0.011621, 0.000000, 0.011621, 0.000000, - -0.004226, 0.000000, -0.040182, 0.000000, -0.004226, 0.000000, - 0.011621, 0.000000, 0.055704, 0.000000, 0.011621, 0.000000, - -0.004226, 0.000000, -0.004226, 0.000000, -0.040182, 0.000000, - 0.011621, 0.000000, 0.011621, 0.000000, 0.055704, 0.000000] + 0.075295, + 0.000000, + 0.016777, + 0.000000, + 0.016777, + 0.000000, + -0.040182, + 0.000000, + -0.004226, + 0.000000, + -0.004226, + 0.000000, + 0.016777, + 0.000000, + 0.075295, + 0.000000, + 0.016777, + 0.000000, + -0.004226, + 0.000000, + -0.040182, + 0.000000, + -0.004226, + 0.000000, + 0.016777, + 0.000000, + 0.016777, + 0.000000, + 0.075295, + 0.000000, + -0.004226, + 0.000000, + -0.004226, + 0.000000, + -0.040182, + 0.000000, + -0.040182, + 0.000000, + -0.004226, + 0.000000, + -0.004226, + 0.000000, + 0.055704, + 0.000000, + 0.011621, + 0.000000, + 0.011621, + 0.000000, + -0.004226, + 0.000000, + -0.040182, + 0.000000, + -0.004226, + 0.000000, + 0.011621, + 0.000000, + 0.055704, + 0.000000, + 0.011621, + 0.000000, + -0.004226, + 0.000000, + -0.004226, + 0.000000, + -0.040182, + 0.000000, + 0.011621, + 0.000000, + 0.011621, + 0.000000, + 0.055704, + 0.000000, +] dynmat_gonze_lee_ref_252525 = [ - 0.081339, 0.000000, 0.029509, 0.000000, 0.029509, 0.000000, - -0.045098, 0.000000, -0.015204, 0.000000, -0.015204, 0.000000, - 0.029509, 0.000000, 0.081339, 0.000000, 0.029509, 0.000000, - -0.015204, 0.000000, -0.045098, 0.000000, -0.015204, 0.000000, - 0.029509, 0.000000, 0.029509, 0.000000, 0.081339, 0.000000, - -0.015204, 0.000000, -0.015204, 0.000000, -0.045098, 0.000000, - -0.045098, 0.000000, -0.015204, 0.000000, -0.015204, 0.000000, - 0.059623, 0.000000, 0.019878, 0.000000, 0.019878, 0.000000, - -0.015204, 0.000000, -0.045098, 0.000000, -0.015204, 0.000000, - 0.019878, 0.000000, 0.059623, 0.000000, 0.019878, 0.000000, - -0.015204, 0.000000, -0.015204, 0.000000, -0.045098, 0.000000, - 0.019878, 0.000000, 0.019878, 0.000000, 0.059623, 0.000000] + 0.081339, + 0.000000, + 0.029509, + 0.000000, + 0.029509, + 0.000000, + -0.045098, + 0.000000, + -0.015204, + 0.000000, + -0.015204, + 0.000000, + 0.029509, + 0.000000, + 0.081339, + 0.000000, + 0.029509, + 0.000000, + -0.015204, + 0.000000, + -0.045098, + 0.000000, + -0.015204, + 0.000000, + 0.029509, + 0.000000, + 0.029509, + 0.000000, + 0.081339, + 0.000000, + -0.015204, + 0.000000, + -0.015204, + 0.000000, + -0.045098, + 0.000000, + -0.045098, + 0.000000, + -0.015204, + 0.000000, + -0.015204, + 0.000000, + 0.059623, + 0.000000, + 0.019878, + 0.000000, + 0.019878, + 0.000000, + -0.015204, + 0.000000, + -0.045098, + 0.000000, + -0.015204, + 0.000000, + 0.019878, + 0.000000, + 0.059623, + 0.000000, + 0.019878, + 0.000000, + -0.015204, + 0.000000, + -0.015204, + 0.000000, + -0.045098, + 0.000000, + 0.019878, + 0.000000, + 0.019878, + 0.000000, + 0.059623, + 0.000000, +] dynmat_wang_ref_252525 = [ - 0.081339, -0.000000, 0.022821, 0.000000, 0.022821, 0.000000, - -0.045098, -0.000000, -0.009142, -0.000000, -0.009142, 0.000000, - 0.022821, 0.000000, 0.081339, 0.000000, 0.022821, 0.000000, - -0.009142, 0.000000, -0.045098, 0.000000, -0.009142, 0.000000, - 0.022821, 0.000000, 0.022821, 0.000000, 0.081339, 0.000000, - -0.009142, 0.000000, -0.009142, 0.000000, -0.045098, 0.000000, - -0.045098, 0.000000, -0.009142, 0.000000, -0.009142, 0.000000, - 0.059623, 0.000000, 0.015541, 0.000000, 0.015541, 0.000000, - -0.009142, 0.000000, -0.045098, 0.000000, -0.009142, 0.000000, - 0.015541, 0.000000, 0.059623, 0.000000, 0.015541, 0.000000, - -0.009142, 0.000000, -0.009142, 0.000000, -0.045098, 0.000000, - 0.015541, 0.000000, 0.015541, -0.000000, 0.059623, 0.000000] + 0.081339, + -0.000000, + 0.022821, + 0.000000, + 0.022821, + 0.000000, + -0.045098, + -0.000000, + -0.009142, + -0.000000, + -0.009142, + 0.000000, + 0.022821, + 0.000000, + 0.081339, + 0.000000, + 0.022821, + 0.000000, + -0.009142, + 0.000000, + -0.045098, + 0.000000, + -0.009142, + 0.000000, + 0.022821, + 0.000000, + 0.022821, + 0.000000, + 0.081339, + 0.000000, + -0.009142, + 0.000000, + -0.009142, + 0.000000, + -0.045098, + 0.000000, + -0.045098, + 0.000000, + -0.009142, + 0.000000, + -0.009142, + 0.000000, + 0.059623, + 0.000000, + 0.015541, + 0.000000, + 0.015541, + 0.000000, + -0.009142, + 0.000000, + -0.045098, + 0.000000, + -0.009142, + 0.000000, + 0.015541, + 0.000000, + 0.059623, + 0.000000, + 0.015541, + 0.000000, + -0.009142, + 0.000000, + -0.009142, + 0.000000, + -0.045098, + 0.000000, + 0.015541, + 0.000000, + 0.015541, + -0.000000, + 0.059623, + 0.000000, +] dynmat_ref_555 = [ - 0.091690, 0.000000, 0.033857, 0.000000, 0.033857, 0.000000, - 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, - 0.033857, 0.000000, 0.091690, 0.000000, 0.033857, 0.000000, - 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, - 0.033857, 0.000000, 0.033857, 0.000000, 0.091690, 0.000000, - 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, - 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, - 0.064909, 0.000000, 0.021086, 0.000000, 0.021086, 0.000000, - 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, - 0.021086, 0.000000, 0.064909, 0.000000, 0.021086, 0.000000, - 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, 0.000000, - 0.021086, 0.000000, 0.021086, 0.000000, 0.064909, 0.000000] + 0.091690, + 0.000000, + 0.033857, + 0.000000, + 0.033857, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.033857, + 0.000000, + 0.091690, + 0.000000, + 0.033857, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.033857, + 0.000000, + 0.033857, + 0.000000, + 0.091690, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.064909, + 0.000000, + 0.021086, + 0.000000, + 0.021086, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.021086, + 0.000000, + 0.064909, + 0.000000, + 0.021086, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.000000, + 0.021086, + 0.000000, + 0.021086, + 0.000000, + 0.064909, + 0.000000, +] +@pytest.mark.parametrize( + "is_compact_fc,lang", [(True, "C"), (False, "C"), (True, "Py"), (False, "Py")] +) +def test_dynmat(ph_nacl_nonac, ph_nacl_nonac_compact_fc, is_compact_fc, lang): + """Test dynamical matrix of NaCl in C and python implementations. -@pytest.mark.parametrize("is_compact_fc,lang", - [(True, "C"), (False, "C"), - (True, "Py"), (False, "Py")]) -def test_dynmat(ph_nacl_nonac, - ph_nacl_nonac_compact_fc, - is_compact_fc, - lang): + 1. Without NAC. + 2. Without NAC with comapact fc2. + + """ if is_compact_fc: ph = ph_nacl_nonac_compact_fc else: @@ -91,58 +398,63 @@ def test_dynmat(ph_nacl_nonac, _test_dynmat_252525(dynmat, dynmat_ref_252525, lang=lang) -def test_dynmat_dense_svecs(ph_nacl_nonac_dense_svecs): +@pytest.mark.parametrize("lang", ["C", "Py"]) +def test_dynmat_dense_svecs(ph_nacl_nonac_dense_svecs, lang): + """Test with dense svecs.""" ph = ph_nacl_nonac_dense_svecs - svecs, multi = ph.primitive.get_smallest_vectors() dynmat = ph.dynamical_matrix - lang = 'Py' _test_dynmat(dynmat, lang=lang) _test_dynmat_252525(dynmat, dynmat_ref_252525, lang=lang) def test_dynmat_gonze_lee(ph_nacl): + """Test with NAC by Gonze and Lee.""" dynmat = ph_nacl.dynamical_matrix _test_dynmat_252525(dynmat, dynmat_gonze_lee_ref_252525) def test_dynmat_wang(ph_nacl): + """Test with NAC by Wang et al.""" nac_params = ph_nacl.nac_params - nac_params['method'] = 'wang' + nac_params["method"] = "wang" ph_nacl.nac_params = nac_params dynmat = ph_nacl.dynamical_matrix _test_dynmat_252525(dynmat, dynmat_wang_ref_252525) # Reset nac_params['method'] - nac_params.pop('method') + nac_params.pop("method") ph_nacl.nac_params = nac_params def _test_dynmat(dynmat, lang=None): - dtype_complex = ("c%d" % (np.dtype('double').itemsize * 2)) + dtype_complex = "c%d" % (np.dtype("double").itemsize * 2) if lang: dynmat.run([0, 0, 0], lang=lang) else: dynmat.run([0, 0, 0]) - dynmat_ref = np.array( - dynmat_ref_000, dtype='double').view(dtype=dtype_complex).reshape(6, 6) + dynmat_ref = ( + np.array(dynmat_ref_000, dtype="double").view(dtype=dtype_complex).reshape(6, 6) + ) np.testing.assert_allclose(dynmat.dynamical_matrix, dynmat_ref, atol=1e-5) if lang: dynmat.run([0.5, 0.5, 0.5], lang=lang) else: dynmat.run([0.5, 0.5, 0.5]) - dynmat_ref = np.array( - dynmat_ref_555, dtype='double').view(dtype=dtype_complex).reshape(6, 6) + dynmat_ref = ( + np.array(dynmat_ref_555, dtype="double").view(dtype=dtype_complex).reshape(6, 6) + ) np.testing.assert_allclose(dynmat.dynamical_matrix, dynmat_ref, atol=1e-5) def _test_dynmat_252525(dynmat, dynmat_ref, lang=None): - dtype_complex = ("c%d" % (np.dtype('double').itemsize * 2)) + dtype_complex = "c%d" % (np.dtype("double").itemsize * 2) if lang: dynmat.run([0.25, 0.25, 0.25], lang=lang) else: dynmat.run([0.25, 0.25, 0.25]) # for row in dynmat.dynamical_matrix: # print("".join(["%f, %f, " % (c.real, c.imag) for c in row])) - dynmat_ref = np.array( - dynmat_ref, dtype='double').view(dtype=dtype_complex).reshape(6, 6) + dynmat_ref = ( + np.array(dynmat_ref, dtype="double").view(dtype=dtype_complex).reshape(6, 6) + ) np.testing.assert_allclose(dynmat.dynamical_matrix, dynmat_ref, atol=1e-5) diff --git a/test/harmonic/test_dynmat_to_fc.py b/test/harmonic/test_dynmat_to_fc.py index 654b0880..e96c3231 100644 --- a/test/harmonic/test_dynmat_to_fc.py +++ b/test/harmonic/test_dynmat_to_fc.py @@ -1,21 +1,29 @@ +"""Tests for dynmat_to_fc, inverse phonon transformation.""" import os -import pytest -from phonopy import Phonopy + import numpy as np -from phonopy.units import VaspToTHz +import pytest + +from phonopy import Phonopy from phonopy.harmonic.dynmat_to_fc import ( - get_commensurate_points, get_commensurate_points_in_integers, - DynmatToForceConstants, ph2fc) + DynmatToForceConstants, + get_commensurate_points, + get_commensurate_points_in_integers, + ph2fc, +) +from phonopy.units import VaspToTHz data_dir = os.path.dirname(os.path.abspath(__file__)) def test_get_commensurate_points(): - comm_points, smat = _get_commensurate_points() + """Test for getting commensurate points.""" + comm_points, _ = _get_commensurate_points() _compare(comm_points) def test_get_commensurate_points_in_integers(): + """Test for getting commensurate points represented by integers.""" comm_points_ref, smat = _get_commensurate_points() comm_points = get_commensurate_points_in_integers(smat) comm_points = comm_points / np.linalg.det(smat) @@ -34,8 +42,7 @@ def test_get_commensurate_points_in_integers(): def _get_commensurate_points(): - smat = np.dot([[-1, 1, 1], [1, -1, 1], [1, 1, -1]], - np.diag([2, 2, 2])) + smat = np.dot([[-1, 1, 1], [1, -1, 1], [1, 1, -1]], np.diag([2, 2, 2])) return get_commensurate_points(smat), smat @@ -47,7 +54,7 @@ def _compare(comm_points, filename="comm_points.dat"): def _write(comm_points, filename="comm_points.dat"): - with open(os.path.join(data_dir, filename), 'w') as w: + with open(os.path.join(data_dir, filename), "w") as w: lines = [] for i, p in enumerate(comm_points): lines.append("%d %5.2f %5.2f %5.2f" % ((i + 1,) + tuple(p))) @@ -55,63 +62,72 @@ def _write(comm_points, filename="comm_points.dat"): def test_ph2fc(ph_nacl, ph_nacl_nonac): + """Test transformation of phonon to force constants. + + Here effectively the interpolation in reciprocal space is performed. + + """ for ph in (ph_nacl_nonac, ph_nacl): fc333 = ph2fc(ph, np.diag([3, 3, 3])) _phonons_allclose(ph, fc333) def _phonons_allclose(ph, fc333): - ph333 = Phonopy(ph.unitcell, - supercell_matrix=[3, 3, 3], - primitive_matrix=ph.primitive_matrix) + ph333 = Phonopy( + ph.unitcell, supercell_matrix=[3, 3, 3], primitive_matrix=ph.primitive_matrix + ) ph333.force_constants = fc333 ph333.nac_params = ph.nac_params comm_points = _get_comm_points(ph) ph.run_qpoints(comm_points) ph333.run_qpoints(comm_points) - np.testing.assert_allclose(ph.get_qpoints_dict()['frequencies'], - ph333.get_qpoints_dict()['frequencies'], - atol=1e-5) + np.testing.assert_allclose( + ph.get_qpoints_dict()["frequencies"], + ph333.get_qpoints_dict()["frequencies"], + atol=1e-5, + ) def _get_comm_points(ph): - smat = np.dot(np.linalg.inv(ph.primitive.primitive_matrix), - ph.supercell_matrix) + smat = np.dot(np.linalg.inv(ph.primitive.primitive_matrix), ph.supercell_matrix) smat = np.rint(smat).astype(int) comm_points = get_commensurate_points(smat) return comm_points def test_with_eigenvalues(ph_nacl, ph_nacl_nonac): + """Test transformation from eigensolutions to dynamical matrix.""" for ph in (ph_nacl_nonac, ph_nacl): d2f = DynmatToForceConstants(ph.primitive, ph.supercell) - ph.run_qpoints(d2f.commensurate_points, - with_eigenvectors=True, - with_dynamical_matrices=True) + ph.run_qpoints( + d2f.commensurate_points, + with_eigenvectors=True, + with_dynamical_matrices=True, + ) ph_dict = ph.get_qpoints_dict() - eigenvalues = ((ph_dict['frequencies'] / VaspToTHz) ** 2 * - np.sign(ph_dict['frequencies'])) - d2f.create_dynamical_matrices(eigenvalues=eigenvalues, - eigenvectors=ph_dict['eigenvectors']) + eigenvalues = (ph_dict["frequencies"] / VaspToTHz) ** 2 * np.sign( + ph_dict["frequencies"] + ) + d2f.create_dynamical_matrices( + eigenvalues=eigenvalues, eigenvectors=ph_dict["eigenvectors"] + ) d2f.run() - np.testing.assert_allclose(ph.force_constants, d2f.force_constants, - atol=1e-5) + np.testing.assert_allclose(ph.force_constants, d2f.force_constants, atol=1e-5) -@pytest.mark.parametrize("is_nac,lang", - [(False, "C"), (True, "C"), - (False, "Py"), (True, "Py")]) +@pytest.mark.parametrize( + "is_nac,lang", [(False, "C"), (True, "C"), (False, "Py"), (True, "Py")] +) def test_with_dynamical_matrices(ph_nacl, ph_nacl_nonac, is_nac, lang): + """Test transformation from dynamical matrix to force constants.""" if is_nac: ph = ph_nacl else: ph = ph_nacl_nonac d2f = DynmatToForceConstants(ph.primitive, ph.supercell) - ph.run_qpoints(d2f.commensurate_points, - with_dynamical_matrices=True) + ph.run_qpoints(d2f.commensurate_points, with_dynamical_matrices=True) ph_dict = ph.get_qpoints_dict() - d2f.dynamical_matrices = ph_dict['dynamical_matrices'] + d2f.dynamical_matrices = ph_dict["dynamical_matrices"] d2f.run(lang=lang) - np.testing.assert_allclose(ph.force_constants, d2f.force_constants, - atol=1e-5) + np.testing.assert_allclose(ph.force_constants, d2f.force_constants, atol=1e-5) diff --git a/test/harmonic/test_force_constants.py b/test/harmonic/test_force_constants.py index 70e1fe6c..9b87956b 100644 --- a/test/harmonic/test_force_constants.py +++ b/test/harmonic/test_force_constants.py @@ -1,43 +1,72 @@ -import pytest +"""Tests for routines in force_constants.py.""" import numpy as np +import pytest + +from phonopy import Phonopy from phonopy.harmonic.force_constants import cutoff_force_constants from phonopy.structure.cells import get_primitive +fc_1_10_ref = [ + -0.037549, + 0.000000, + 0.000000, + 0.000000, + 0.002415, + -0.001746, + 0.000000, + -0.001746, + 0.002415, +] -fc_1_10_ref = [-0.037549, 0.000000, 0.000000, - 0.000000, 0.002415, -0.001746, - 0.000000, -0.001746, 0.002415] +fc_1_10_nofcsym_ref = [ + -0.005051, + 0.000000, + 0.000000, + 0.000000, + 0.094457, + 0.000000, + 0.000000, + 0.000000, + -0.020424, +] -fc_1_10_nofcsym_ref = [-0.005051, 0.000000, 0.000000, - 0.000000, 0.094457, 0.000000, - 0.000000, 0.000000, -0.020424] - -fc_1_10_compact_fcsym_ref = [-0.004481, 0.000000, 0.000000, - 0.000000, 0.095230, 0.000000, - 0.000000, 0.000000, -0.019893] +fc_1_10_compact_fcsym_ref = [ + -0.004481, + 0.000000, + 0.000000, + 0.000000, + 0.095230, + 0.000000, + 0.000000, + 0.000000, + -0.019893, +] -def test_fc(ph_nacl): +def test_fc(ph_nacl: Phonopy): + """Test of force constants calculation with fcsym by NaCl.""" fc_1_10 = ph_nacl.force_constants[1, 10] # print("".join(["%f, " % v for v in fc_1_10.ravel()])) np.testing.assert_allclose(fc_1_10.ravel(), fc_1_10_ref, atol=1e-5) -def test_fc_nofcsym(ph_nacl_nofcsym): +def test_fc_nofcsym(ph_nacl_nofcsym: Phonopy): + """Test of force constants calculation without fcsym by NaCl.""" fc_1_10 = ph_nacl_nofcsym.force_constants[1, 10] # print("".join(["%f, " % v for v in fc_1_10.ravel()])) np.testing.assert_allclose(fc_1_10.ravel(), fc_1_10_nofcsym_ref, atol=1e-5) -def test_fc_compact_fcsym(ph_nacl_compact_fcsym): +def test_fc_compact_fcsym(ph_nacl_compact_fcsym: Phonopy): + """Test of force constants calculation in compact format with fcsym by NaCl.""" fc_1_10 = ph_nacl_compact_fcsym.force_constants[1, 10] # print("".join(["%f, " % v for v in fc_1_10.ravel()])) - np.testing.assert_allclose( - fc_1_10.ravel(), fc_1_10_compact_fcsym_ref, atol=1e-5) + np.testing.assert_allclose(fc_1_10.ravel(), fc_1_10_compact_fcsym_ref, atol=1e-5) @pytest.mark.parametrize("is_compact", [False, True]) -def test_fc_cutoff_radius(ph_nacl, ph_nacl_compact_fcsym, is_compact): +def test_fc_cutoff_radius(ph_nacl: Phonopy, ph_nacl_compact_fcsym: Phonopy, is_compact): + """Test of cutoff radius of force constants calculation by NaCl.""" if is_compact: ph = ph_nacl_compact_fcsym else: @@ -46,7 +75,7 @@ def test_fc_cutoff_radius(ph_nacl, ph_nacl_compact_fcsym, is_compact): # Need restore fc because fc are overwritten. fc_orig = ph.force_constants.copy() ph.set_force_constants_zero_with_radius(4.0) - changed = (np.abs(fc_orig - ph.force_constants) > 1e-8) + changed = np.abs(fc_orig - ph.force_constants) > 1e-8 ph.force_constants = fc_orig if is_compact: @@ -55,24 +84,27 @@ def test_fc_cutoff_radius(ph_nacl, ph_nacl_compact_fcsym, is_compact): assert np.sum(changed) == 17088 -@pytest.mark.parametrize("is_compact,store_dense_svecs", - [(False, False), (False, True), - (True, False), (True, True)]) -def test_fc_cutoff_radius_svecs(ph_nacl, ph_nacl_compact_fcsym, - is_compact, store_dense_svecs): +@pytest.mark.parametrize( + "is_compact,store_dense_svecs", + [(False, False), (False, True), (True, False), (True, True)], +) +def test_fc_cutoff_radius_svecs( + ph_nacl: Phonopy, ph_nacl_compact_fcsym: Phonopy, is_compact, store_dense_svecs +): + """Test of cutoff radius with dense-svecs format by NaCl.""" if is_compact: ph = ph_nacl_compact_fcsym else: ph = ph_nacl fc = ph.force_constants.copy() - primitive_matrix = np.dot(np.linalg.inv(ph.supercell_matrix), - ph.primitive_matrix) - primitive = get_primitive(ph.supercell, primitive_matrix, - store_dense_svecs=store_dense_svecs) + primitive_matrix = np.dot(np.linalg.inv(ph.supercell_matrix), ph.primitive_matrix) + primitive = get_primitive( + ph.supercell, primitive_matrix, store_dense_svecs=store_dense_svecs + ) cutoff_force_constants(fc, ph.supercell, primitive, 4.0) - changed = (np.abs(ph.force_constants - fc) > 1e-8) + changed = np.abs(ph.force_constants - fc) > 1e-8 if is_compact: assert np.sum(changed) == 534 diff --git a/test/interface/BaGa2.struct b/test/interface/BaGa2.struct index c17db56a..7a880401 100644 --- a/test/interface/BaGa2.struct +++ b/test/interface/BaGa2.struct @@ -1,17 +1,17 @@ -blebleble -P LATTICE,NONEQUIV.ATOMS: 2 191_P6/mmm -MODE OF CALC=RELA unit=bohr - 8.429120 8.429120 9.701070 90.000000 90.000000120.000000 +blebleble +P LATTICE,NONEQUIV.ATOMS: 2 191_P6/mmm +MODE OF CALC=RELA unit=bohr + 8.429120 8.429120 9.701070 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 -Ba0+ NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 56.0 +Ba0+ NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 56.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33333333 Y=0.66666667 Z=0.50000000 MULT= 2 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.50000000 -Ga0+ NPT= 781 R0=0.00005000 RMT= 2.2800 Z: 31.0 +Ga0+ NPT= 781 R0=0.00005000 RMT= 2.2800 Z: 31.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 diff --git a/test/interface/FORCE_SETS_NaCl b/test/interface/FORCE_SETS_NaCl deleted file mode 100644 index 319468a0..00000000 --- a/test/interface/FORCE_SETS_NaCl +++ /dev/null @@ -1,136 +0,0 @@ -64 -2 - -1 - 0.0100000000000000 0.0000000000000000 0.0000000000000000 - -0.0180619400 0.0000000000 0.0000000000 - 0.0030240400 0.0000000000 0.0000000000 - -0.0000434000 0.0000000000 0.0000000000 - 0.0001066900 0.0000000000 0.0000000000 - -0.0000434000 0.0000000000 0.0000000000 - 0.0001066900 0.0000000000 0.0000000000 - -0.0001589900 0.0000000000 0.0000000000 - 0.0001344200 0.0000000000 0.0000000000 - -0.0005716800 -0.0000021200 -0.0000021200 - 0.0003817600 0.0000002400 0.0000002400 - -0.0005716800 0.0000021200 -0.0000021200 - 0.0003817600 -0.0000002400 0.0000002400 - -0.0005716800 -0.0000021200 0.0000021200 - 0.0003817600 0.0000002400 -0.0000002400 - -0.0005716800 0.0000021200 0.0000021200 - 0.0003817600 -0.0000002400 -0.0000002400 - 0.0004845700 0.0000000000 0.0019354900 - 0.0004850100 0.0000000000 -0.0019214300 - -0.0000183800 0.0000000000 -0.0000178800 - -0.0000173700 0.0000000000 0.0000170400 - 0.0004845700 0.0000000000 -0.0019354900 - 0.0004850100 0.0000000000 0.0019214300 - -0.0000183800 0.0000000000 0.0000178800 - 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-0.0000721800 0.0004247300 0.0004247300 - -0.0000667600 -0.0004272300 -0.0004272300 - 0.0046345100 0.0000000000 0.0000000000 - 0.0050314800 0.0000000000 0.0000000000 - 0.0000499300 0.0000000000 0.0000000000 - 0.0000510900 0.0000000000 0.0000000000 - 0.0000499300 0.0000000000 0.0000000000 - 0.0000510900 0.0000000000 0.0000000000 - -0.0000030400 0.0000000000 0.0000000000 - 0.0000012000 0.0000000000 0.0000000000 - 0.0017234100 0.0000077800 0.0000000000 - -0.0009445700 -0.0000004700 0.0000000000 - 0.0017234100 -0.0000077800 0.0000000000 - -0.0009445700 0.0000004700 0.0000000000 - 0.0002042400 0.0000019500 0.0000000000 - -0.0002202400 -0.0000015500 0.0000000000 - 0.0002042400 -0.0000019500 0.0000000000 - -0.0002202400 0.0000015500 0.0000000000 - 0.0017234100 0.0000000000 0.0000077800 - -0.0009445700 0.0000000000 -0.0000004700 - 0.0002042400 0.0000000000 0.0000019500 - -0.0002202400 0.0000000000 -0.0000015500 - 0.0017234100 0.0000000000 -0.0000077800 - -0.0009445700 0.0000000000 0.0000004700 - 0.0002042400 0.0000000000 -0.0000019500 - -0.0002202400 0.0000000000 0.0000015500 - -0.0236731700 0.0000000000 0.0000000000 - 0.0013201600 0.0000000000 0.0000000000 - -0.0005159800 0.0000000000 0.0000000000 - 0.0006463500 0.0000000000 0.0000000000 - -0.0005159800 0.0000000000 0.0000000000 - 0.0006463500 0.0000000000 0.0000000000 - -0.0001691500 0.0000000000 0.0000000000 - 0.0001742700 0.0000000000 0.0000000000 - -0.0008016000 0.0000039800 0.0000039800 - 0.0005170500 -0.0000010700 -0.0000010700 - -0.0008016000 -0.0000039800 0.0000039800 - 0.0005170500 0.0000010700 -0.0000010700 - -0.0008016000 0.0000039800 -0.0000039800 - 0.0005170500 -0.0000010700 0.0000010700 - -0.0008016000 -0.0000039800 -0.0000039800 - 0.0005170500 0.0000010700 0.0000010700 - 0.0013674700 0.0000000000 0.0020506700 - 0.0013743700 0.0000000000 -0.0020695000 - -0.0000146100 0.0000000000 0.0001925900 - -0.0000113300 0.0000000000 -0.0001898400 - 0.0013674700 0.0000000000 -0.0020506700 - 0.0013743700 0.0000000000 0.0020695000 - -0.0000146100 0.0000000000 -0.0001925900 - -0.0000113300 0.0000000000 0.0001898400 - 0.0013674700 0.0020506700 0.0000000000 - 0.0013743700 -0.0020695000 0.0000000000 - 0.0013674700 -0.0020506700 0.0000000000 - 0.0013743700 0.0020695000 0.0000000000 - -0.0000146100 0.0001925900 0.0000000000 - -0.0000113300 -0.0001898400 0.0000000000 - -0.0000146100 -0.0001925900 0.0000000000 - -0.0000113300 0.0001898400 0.0000000000 diff --git a/test/interface/NaCl-castep.cell b/test/interface/NaCl-castep.cell index 9d8574ac..28b73e46 100644 --- a/test/interface/NaCl-castep.cell +++ b/test/interface/NaCl-castep.cell @@ -4,7 +4,7 @@ ANG 5.55590303034721 -0.230202827763682E-54 0.230202827763682E-54 -0.230202827763682E-54 5.55590303034721 0.230202827763682E-54 - 0.230202827763682E-54 0.230202827763682E-54 5.55590303034721 + 0.230202827763682E-54 0.230202827763682E-54 5.55590303034721 %ENDBLOCK lattice_cart %BLOCK cell_constraints @@ -1000,4 +1000,3 @@ SYMMETRY_TOL : 0.001000 kpoint_mp_grid : 6 6 6 kpoint_mp_offset : 0.500000000000000 0.500000000000000 0.500000000000000 - diff --git a/test/interface/Si-CRYSTAL.o b/test/interface/Si-CRYSTAL.o index 2df9135e..aca84c81 100644 --- a/test/interface/Si-CRYSTAL.o +++ b/test/interface/Si-CRYSTAL.o @@ -74,7 +74,7 @@ ENDCreating temporary directory /chemtemp/CRY_7230 on node compute-0-0.local PROCESS 1 OF 12 WORKING PROCESS 5 OF 12 WORKING - + ******************************************************************************* * * * CRYSTAL17 * @@ -119,14 +119,14 @@ ENDCreating temporary directory /chemtemp/CRY_7230 on node compute-0-0.local * * ******************************************************************************* EEEEEEEEEE STARTING DATE 10 06 2018 TIME 13:26:52.3 - si_cF8_alpha at PBE0/SVP level of theory + si_cF8_alpha at PBE0/SVP level of theory CRYSTAL CALCULATION (INPUT ACCORDING TO THE INTERNATIONAL TABLES FOR X-RAY CRYSTALLOGRAPHY) - CRYSTAL FAMILY : CUBIC - CRYSTAL CLASS (GROTH - 1921) : CUBIC HEXAKISOCTAHEDRAL + CRYSTAL FAMILY : CUBIC + CRYSTAL CLASS (GROTH - 1921) : CUBIC HEXAKISOCTAHEDRAL - SPACE GROUP (CENTROSYMMETRIC) : F D 3 M + SPACE GROUP (CENTROSYMMETRIC) : F D 3 M LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - CONVENTIONAL CELL A B C ALPHA BETA GAMMA @@ -159,7 +159,7 @@ ENDCreating temporary directory /chemtemp/CRY_7230 on node compute-0-0.local NUMBER OF SYMMETRY OPERATORS : 48 ******************************************************************************* - * GEOMETRY EDITING - INPUT COORDINATES ARE GIVEN IN ANGSTROM + * GEOMETRY EDITING - INPUT COORDINATES ARE GIVEN IN ANGSTROM ******************************************************************************* GEOMETRY NOW FULLY CONSISTENT WITH THE GROUP @@ -179,11 +179,11 @@ ENDCreating temporary directory /chemtemp/CRY_7230 on node compute-0-0.local ******************************************************************************* LATTICE PARAMETERS (ANGSTROMS AND DEGREES) - BOHR = 0.5291772083 ANGSTROM PRIMITIVE CELL - CENTRING CODE 5/0 VOLUME= 40.446798 - DENSITY 2.297 g/cm^3 - A B C ALPHA BETA GAMMA + A B C ALPHA BETA GAMMA 3.85300625 3.85300625 3.85300625 60.000000 60.000000 60.000000 ******************************************************************************* ATOMS IN THE ASYMMETRIC UNIT 1 - ATOMS IN THE UNIT CELL: 2 - ATOM X/A Y/B Z/C + ATOM X/A Y/B Z/C ******************************************************************************* 1 T 14 SI 1.250000000000E-01 1.250000000000E-01 1.250000000000E-01 2 F 14 SI -1.250000000000E-01 -1.250000000000E-01 -1.250000000000E-01 @@ -193,11 +193,11 @@ ENDCreating temporary directory /chemtemp/CRY_7230 on node compute-0-0.local ******************************************************************************* CRYSTALLOGRAPHIC CELL (VOLUME= 161.78719119) - A B C ALPHA BETA GAMMA + A B C ALPHA BETA GAMMA 5.44897370 5.44897370 5.44897370 90.000000 90.000000 90.000000 COORDINATES IN THE CRYSTALLOGRAPHIC CELL - ATOM X/A Y/B Z/C + ATOM X/A Y/B Z/C ******************************************************************************* 1 T 14 SI 1.250000000000E-01 1.250000000000E-01 1.250000000000E-01 2 F 14 SI -1.250000000000E-01 -1.250000000000E-01 -1.250000000000E-01 @@ -276,29 +276,29 @@ ENDCreating temporary directory /chemtemp/CRY_7230 on node compute-0-0.local ATOM X(AU) Y(AU) Z(AU) N. TYPE EXPONENT S COEF P COEF D/F/G COEF ******************************************************************************* 1 SI 1.287 1.287 1.287 - 1 S + 1 S 6.904E+03 1.337E-03 0.000E+00 0.000E+00 1.038E+03 9.997E-03 0.000E+00 0.000E+00 2.359E+02 4.491E-02 0.000E+00 0.000E+00 6.607E+01 1.146E-01 0.000E+00 0.000E+00 2.025E+01 1.028E-01 0.000E+00 0.000E+00 - 2 S + 2 S 3.435E+01 7.084E-02 0.000E+00 0.000E+00 3.637E+00-4.303E-01 0.000E+00 0.000E+00 1.400E+00-4.138E-01 0.000E+00 0.000E+00 - 3 S + 3 S 2.594E-01 1.000E+00 0.000E+00 0.000E+00 - 4- 7 SP + 4- 7 SP 1.200E-01 1.000E+00 1.000E+00 0.000E+00 - 8- 10 P + 8- 10 P 1.798E+02 0.000E+00 6.192E-03 0.000E+00 4.191E+01 0.000E+00 4.340E-02 0.000E+00 1.296E+01 0.000E+00 1.563E-01 0.000E+00 4.438E+00 0.000E+00 2.942E-01 0.000E+00 1.546E+00 0.000E+00 2.354E-01 0.000E+00 - 11- 13 P + 11- 13 P 4.098E-01 0.000E+00 1.000E+00 0.000E+00 - 14- 18 D + 14- 18 D 3.500E-01 0.000E+00 0.000E+00 1.000E+00 2 SI -1.287 -1.287 -1.287 INFORMATION **** SET_MPP **** PCRYSTAL CALCULATION @@ -353,7 +353,7 @@ ENDCreating temporary directory /chemtemp/CRY_7230 on node compute-0-0.local 25-C( 4 3 1) 26-C( 5 3 1) 27-C( 6 3 1) 28-C( 5 4 1) 29-C( 6 4 2) - DIRECT LATTICE VECTORS COMPON. (A.U.) RECIP. LATTICE VECTORS COMPON. (A.U.) + DIRECT LATTICE VECTORS COMPON. (A.U.) RECIP. LATTICE VECTORS COMPON. (A.U.) X Y Z X Y Z 0.0000000 5.1485340 5.1485340 -0.6101917 0.6101917 0.6101917 5.1485340 0.0000000 5.1485340 0.6101917 -0.6101917 0.6101917 @@ -440,7 +440,7 @@ ENDCreating temporary directory /chemtemp/CRY_7230 on node compute-0-0.local - ATOMS ISOTOPIC MASS (AMU) FOR FREQUENCY CALCULATION + ATOMS ISOTOPIC MASS (AMU) FOR FREQUENCY CALCULATION 1 SI 27.9769 2 SI 27.9769 @@ -448,10 +448,10 @@ ENDCreating temporary directory /chemtemp/CRY_7230 on node compute-0-0.local GENERATING FREQUENCIES. IN PRINCIPLE 3N+1 SCF + GRADIENT CALCULATIONS ARE REQUIRED; FOR EACH OF THEM THE REMAINING POINT SYMMETRY IS INDICATED. - POINT SYMMETRY PERMITS TO GENERATE GRADIENTS FOR DISPLACEMENT B + POINT SYMMETRY PERMITS TO GENERATE GRADIENTS FOR DISPLACEMENT B STARTING FROM THE GRADIENT GENERATED BY DISPLACEMENT A. - N LABEL SYMBOL DISPLACEMENT SYM. + N LABEL SYMBOL DISPLACEMENT SYM. 1 EQUILIBRIUM GEOMETRY 48 @@ -512,7 +512,7 @@ ENDCreating temporary directory /chemtemp/CRY_7230 on node compute-0-0.local TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT INT_CALC TELAPSE 0.17 TCPU 0.12 ******************************************************************************* - si_cF8_alpha at PBE0/SVP level of theory + si_cF8_alpha at PBE0/SVP level of theory CRYSTAL - SCF - TYPE OF CALCULATION : RESTRICTED CLOSED SHELL ******************************************************************************* @@ -731,7 +731,7 @@ ENDCreating temporary directory /chemtemp/CRY_7230 on node compute-0-0.local (2) ONLY RELEVANT CLASSES ARE CONSIDERED IN THE CHARACTER TABLE (3) SYMBOLS MAY NOT FULLY COINCIDE WITH THOSE FROM TEXT BOOKS.] - (P, D, RP, RD, STAND FOR PAIRING, DOUBLING, REAL PAIRING AND REAL DOUBLING + (P, D, RP, RD, STAND FOR PAIRING, DOUBLING, REAL PAIRING AND REAL DOUBLING OF THE IRREPS (SEE MANUAL)) CLASS | GROUP OPERATORS (SEE SYMMOPS KEYWORD) @@ -752,7 +752,7 @@ ENDCreating temporary directory /chemtemp/CRY_7230 on node compute-0-0.local ------------------------------------------------------------------------------- F2g | 3.00 -1.00 0.00 1.00 -1.00 3.00 -1.00 0.00 1.00 -1.00 F1u | 3.00 -1.00 0.00 -1.00 1.00 -3.00 1.00 0.00 1.00 -1.00 - + F2g-(3, 1); F1u-(3, 1); @@ -849,4 +849,4 @@ SCF wavefunction fort.9 saved as /home/antti/work/crypho/dev-examples/Si-CRYSTAL FREQCALC RESTART data FREQINFO.DAT saved as /home/antti/work/crypho/dev-examples/Si-CRYSTAL-new/fq/crystal.freqinfo Additional FREQCALC RESTART data fort.13 saved as /home/antti/work/crypho/dev-examples/Si-CRYSTAL-new/fq/crystal.f13 Temporary directory /chemtemp/CRY_7230 removed from node compute-0-0.local -Date: 2018-06-10 13:28:41 \ No newline at end of file +Date: 2018-06-10 13:28:41 diff --git a/test/interface/test_CP2K.py b/test/interface/test_CP2K.py index a64e5b2b..38743b34 100644 --- a/test/interface/test_CP2K.py +++ b/test/interface/test_CP2K.py @@ -1,43 +1,32 @@ -import unittest +"""Tests for CP2K calculator interface.""" +import os import numpy as np -from phonopy.interface.phonopy_yaml import read_cell_yaml +import pytest + from phonopy.interface.cp2k import read_cp2k -import os +from phonopy.interface.phonopy_yaml import read_cell_yaml data_dir = os.path.dirname(os.path.abspath(__file__)) CP2K_INPUT_TOOLS_AVAILABLE = True try: - import cp2k_input_tools + import cp2k_input_tools # noqa F401 except ImportError: CP2K_INPUT_TOOLS_AVAILABLE = False -class TestCP2K(unittest.TestCase): - - def setUp(self): - pass - - def tearDown(self): - pass - - @unittest.skipUnless(CP2K_INPUT_TOOLS_AVAILABLE, "the cp2k-input-tools package is not installed") - def test_read_cp2k(self): - cell, _ = read_cp2k(os.path.join(data_dir, "Si-CP2K.inp")) - cell_ref = read_cell_yaml(os.path.join(data_dir, "Si-CP2K.yaml")) - self.assertTrue( - (np.abs(cell.get_cell() - cell_ref.get_cell()) < 1e-5).all()) - diff_pos = (cell.get_scaled_positions() - - cell_ref.get_scaled_positions()) - diff_pos -= np.rint(diff_pos) - self.assertTrue((np.abs(diff_pos) < 1e-5).all()) - for s, s_r in zip(cell.get_chemical_symbols(), - cell_ref.get_chemical_symbols()): - self.assertTrue(s == s_r) - - -if __name__ == '__main__': - suite = unittest.TestLoader().loadTestsFromTestCase(TestCP2K) - unittest.TextTestRunner(verbosity=2).run(suite) +@pytest.mark.skipif( + not CP2K_INPUT_TOOLS_AVAILABLE, reason="not found cp2k-input-tools package" +) +def test_read_cp2k(): + """Test read_cp2k.""" + cell, _ = read_cp2k(os.path.join(data_dir, "Si-CP2K.inp")) + cell_ref = read_cell_yaml(os.path.join(data_dir, "Si-CP2K.yaml")) + assert (np.abs(cell.cell - cell_ref.cell) < 1e-5).all() + diff_pos = cell.scaled_positions - cell_ref.scaled_positions + diff_pos -= np.rint(diff_pos) + assert (np.abs(diff_pos) < 1e-5).all() + for s, s_r in zip(cell.symbols, cell_ref.symbols): + assert s == s_r diff --git a/test/interface/test_CRYSTAL.py b/test/interface/test_CRYSTAL.py index 04e73d7c..7f58436b 100644 --- a/test/interface/test_CRYSTAL.py +++ b/test/interface/test_CRYSTAL.py @@ -1,38 +1,22 @@ -import unittest +"""Tests for CRYSTAL calculator interface.""" +import os import numpy as np -from phonopy.interface.phonopy_yaml import read_cell_yaml + from phonopy.interface.crystal import read_crystal -import os +from phonopy.interface.phonopy_yaml import read_cell_yaml data_dir = os.path.dirname(os.path.abspath(__file__)) -class TestCrystal(unittest.TestCase): - - def setUp(self): - pass - - def tearDown(self): - pass - - def test_read_crystal(self): - cell, pp_filenames = read_crystal(os.path.join(data_dir, - "Si-CRYSTAL.o")) - filename = os.path.join(data_dir, "Si-CRYSTAL.yaml") - cell_ref = read_cell_yaml(filename) - self.assertTrue( - (np.abs(cell.get_cell() - cell_ref.get_cell()) < 1e-5).all()) - diff_pos = (cell.get_scaled_positions() - - cell_ref.get_scaled_positions()) - diff_pos -= np.rint(diff_pos) - self.assertTrue((np.abs(diff_pos) < 1e-5).all()) - for s, s_r in zip(cell.get_chemical_symbols(), - cell_ref.get_chemical_symbols()): - self.assertTrue(s == s_r) - - -if __name__ == '__main__': - suite = unittest.TestLoader().loadTestsFromTestCase(TestCrystal) - unittest.TextTestRunner(verbosity=2).run(suite) - # unittest.main() +def test_read_crystal(): + """Test of read_crystal.""" + cell, pp_filenames = read_crystal(os.path.join(data_dir, "Si-CRYSTAL.o")) + filename = os.path.join(data_dir, "Si-CRYSTAL.yaml") + cell_ref = read_cell_yaml(filename) + assert (np.abs(cell.cell - cell_ref.cell) < 1e-5).all() + diff_pos = cell.scaled_positions - cell_ref.scaled_positions + diff_pos -= np.rint(diff_pos) + assert (np.abs(diff_pos) < 1e-5).all() + for s, s_r in zip(cell.symbols, cell_ref.symbols): + assert s == s_r diff --git a/test/interface/test_TURBOMOLE.py b/test/interface/test_TURBOMOLE.py index f0bd0999..1859e8cd 100644 --- a/test/interface/test_TURBOMOLE.py +++ b/test/interface/test_TURBOMOLE.py @@ -1,38 +1,22 @@ -import unittest +"""Tests for TURBOMOLE cauclator interface.""" +import os import numpy as np + from phonopy.interface.phonopy_yaml import read_cell_yaml from phonopy.interface.turbomole import read_turbomole -import os data_dir = os.path.dirname(os.path.abspath(__file__)) -class TestTurbomole(unittest.TestCase): - - def setUp(self): - pass - - def tearDown(self): - pass - - def test_read_turbomole(self): - cell = read_turbomole(os.path.join(data_dir, - "Si-TURBOMOLE-control")) - filename = os.path.join(data_dir, "Si-TURBOMOLE.yaml") - cell_ref = read_cell_yaml(filename) - self.assertTrue( - (np.abs(cell.get_cell() - cell_ref.get_cell()) < 1e-5).all()) - diff_pos = (cell.get_scaled_positions() - - cell_ref.get_scaled_positions()) - diff_pos -= np.rint(diff_pos) - self.assertTrue((np.abs(diff_pos) < 1e-5).all()) - for s, s_r in zip(cell.get_chemical_symbols(), - cell_ref.get_chemical_symbols()): - self.assertTrue(s == s_r) - - -if __name__ == '__main__': - suite = unittest.TestLoader().loadTestsFromTestCase(TestTurbomole) - unittest.TextTestRunner(verbosity=2).run(suite) - # unittest.main() +def test_read_turbomole(): + """Test read_turbomole.""" + cell = read_turbomole(os.path.join(data_dir, "Si-TURBOMOLE-control")) + filename = os.path.join(data_dir, "Si-TURBOMOLE.yaml") + cell_ref = read_cell_yaml(filename) + assert (np.abs(cell.cell - cell_ref.cell) < 1e-5).all() + diff_pos = cell.scaled_positions - cell_ref.scaled_positions + diff_pos -= np.rint(diff_pos) + assert (np.abs(diff_pos) < 1e-5).all() + for s, s_r in zip(cell.symbols, cell_ref.symbols): + assert s == s_r diff --git a/test/interface/test_abinit.py b/test/interface/test_abinit.py index e369525e..74b27d39 100644 --- a/test/interface/test_abinit.py +++ b/test/interface/test_abinit.py @@ -1,37 +1,22 @@ -import unittest +"""Tests of Abinit calculator interface.""" +import os import numpy as np -from phonopy.interface.phonopy_yaml import read_cell_yaml + from phonopy.interface.abinit import read_abinit -import os +from phonopy.interface.phonopy_yaml import read_cell_yaml data_dir = os.path.dirname(os.path.abspath(__file__)) -class TestAbinit(unittest.TestCase): - - def setUp(self): - pass - - def tearDown(self): - pass - - def test_read_abinit(self): - cell = read_abinit(os.path.join(data_dir, "NaCl-abinit.in")) - filename = os.path.join(data_dir, "NaCl-abinit-pwscf.yaml") - cell_ref = read_cell_yaml(filename) - self.assertTrue( - (np.abs(cell.get_cell() - cell_ref.get_cell()) < 1e-5).all()) - diff_pos = (cell.get_scaled_positions() - - cell_ref.get_scaled_positions()) - diff_pos -= np.rint(diff_pos) - self.assertTrue((np.abs(diff_pos) < 1e-5).all()) - for s, s_r in zip(cell.get_chemical_symbols(), - cell_ref.get_chemical_symbols()): - self.assertTrue(s == s_r) - - -if __name__ == '__main__': - suite = unittest.TestLoader().loadTestsFromTestCase(TestAbinit) - unittest.TextTestRunner(verbosity=2).run(suite) - # unittest.main() +def test_read_abinit(): + """Test of read_abinit.""" + cell = read_abinit(os.path.join(data_dir, "NaCl-abinit.in")) + filename = os.path.join(data_dir, "NaCl-abinit-pwscf.yaml") + cell_ref = read_cell_yaml(filename) + assert (np.abs(cell.cell - cell_ref.cell) < 1e-5).all() + diff_pos = cell.scaled_positions - cell_ref.scaled_positions + diff_pos -= np.rint(diff_pos) + assert (np.abs(diff_pos) < 1e-5).all() + for s, s_r in zip(cell.symbols, cell_ref.symbols): + assert s == s_r diff --git a/test/interface/test_castep.py b/test/interface/test_castep.py index 014d13d7..911e8973 100644 --- a/test/interface/test_castep.py +++ b/test/interface/test_castep.py @@ -1,37 +1,22 @@ -import unittest +"""Tests for CASTEP calculator interface.""" +import os import numpy as np -from phonopy.interface.phonopy_yaml import read_cell_yaml + from phonopy.interface.castep import read_castep -import os +from phonopy.interface.phonopy_yaml import read_cell_yaml data_dir = os.path.dirname(os.path.abspath(__file__)) -class TestCastep(unittest.TestCase): - - def setUp(self): - pass - - def tearDown(self): - pass - - def test_read_castep(self): - cell = read_castep(os.path.join(data_dir, "NaCl-castep.cell")) - filename = os.path.join(data_dir, "NaCl-castep.yaml") - cell_ref = read_cell_yaml(filename) - self.assertTrue( - (np.abs(cell.get_cell() - cell_ref.get_cell()) < 1e-5).all()) - diff_pos = (cell.get_scaled_positions() - - cell_ref.get_scaled_positions()) - diff_pos -= np.rint(diff_pos) - self.assertTrue((np.abs(diff_pos) < 1e-5).all()) - for s, s_r in zip(cell.get_chemical_symbols(), - cell_ref.get_chemical_symbols()): - self.assertTrue(s == s_r) - - -if __name__ == '__main__': - suite = unittest.TestLoader().loadTestsFromTestCase(TestCastep) - unittest.TextTestRunner(verbosity=2).run(suite) - # unittest.main() +def test_read_castep(): + """Test read CASTEP file.""" + cell = read_castep(os.path.join(data_dir, "NaCl-castep.cell")) + filename = os.path.join(data_dir, "NaCl-castep.yaml") + cell_ref = read_cell_yaml(filename) + assert (np.abs(cell.cell - cell_ref.cell) < 1e-5).all() + diff_pos = cell.scaled_positions - cell_ref.scaled_positions + diff_pos -= np.rint(diff_pos) + assert (np.abs(diff_pos) < 1e-5).all() + for s, s_r in zip(cell.symbols, cell_ref.symbols): + assert s == s_r diff --git a/test/interface/test_phonopy_yaml.py b/test/interface/test_phonopy_yaml.py index 927c4d17..3e245c0a 100644 --- a/test/interface/test_phonopy_yaml.py +++ b/test/interface/test_phonopy_yaml.py @@ -1,97 +1,109 @@ -import unittest +"""Tests of PhonopyYaml.""" +import os +from io import StringIO import numpy as np +import yaml + from phonopy import Phonopy from phonopy.interface.phonopy_yaml import PhonopyYaml from phonopy.interface.vasp import read_vasp -from phonopy.file_IO import parse_FORCE_SETS +from phonopy.structure.dataset import get_displacements_and_forces -import os data_dir = os.path.dirname(os.path.abspath(__file__)) -class TestPhonopyYaml(unittest.TestCase): - - def setUp(self): - pass - - def tearDown(self): - pass - - def test_read_poscar_yaml(self): - filename = os.path.join(data_dir, "NaCl-vasp.yaml") - cell = self._get_unitcell(filename) - self._compare(cell) - - def test_read_phonopy_yaml(self): - filename = os.path.join(data_dir, "phonopy.yaml") - cell = self._get_unitcell(filename) - self._compare(cell) - - def test_write_phonopy_yaml(self): - phonopy = self._get_phonon() - phpy_yaml = PhonopyYaml(calculator='vasp') - phpy_yaml.set_phonon_info(phonopy) - # print(phpy_yaml) - - def test_write_phonopy_yaml_extra(self): - phonopy = self._get_phonon() - - settings = {'force_sets': True, - 'displacements': True, - 'force_constants': True, - 'born_effective_charge': True, - 'dielectric_constant': True} - - phpy_yaml = PhonopyYaml(calculator='vasp', settings=settings) - phpy_yaml.set_phonon_info(phonopy) - - def _compare(self, cell): - cell_ref = read_vasp(os.path.join(data_dir, "..", "POSCAR_NaCl")) - self.assertTrue( - (np.abs(cell.get_cell() - cell_ref.get_cell()) < 1e-5).all()) - diff_pos = (cell.get_scaled_positions() - - cell_ref.get_scaled_positions()) - diff_pos -= np.rint(diff_pos) - self.assertTrue((np.abs(diff_pos) < 1e-5).all()) - for s, s_r in zip(cell.get_chemical_symbols(), - cell_ref.get_chemical_symbols()): - self.assertTrue(s == s_r) - - def _get_unitcell(self, filename): - phpy_yaml = PhonopyYaml() - phpy_yaml.read(filename) - return phpy_yaml.unitcell - - def _get_phonon(self): - cell = read_vasp(os.path.join(data_dir, "..", "POSCAR_NaCl")) - phonon = Phonopy(cell, - np.diag([2, 2, 2]), - primitive_matrix=[[0, 0.5, 0.5], - [0.5, 0, 0.5], - [0.5, 0.5, 0]]) - filename = os.path.join(data_dir, "FORCE_SETS_NaCl") - force_sets = parse_FORCE_SETS(filename=filename) - phonon.dataset = force_sets - phonon.produce_force_constants() - born_elems = {'Na': [[1.08703, 0, 0], - [0, 1.08703, 0], - [0, 0, 1.08703]], - 'Cl': [[-1.08672, 0, 0], - [0, -1.08672, 0], - [0, 0, -1.08672]]} - born = [born_elems[s] for s in ['Na', 'Cl']] - epsilon = [[2.43533967, 0, 0], - [0, 2.43533967, 0], - [0, 0, 2.43533967]] - factors = 14.400 - phonon.nac_params = {'born': born, - 'factor': factors, - 'dielectric': epsilon} - return phonon +def test_read_poscar_yaml(): + """Test to parse PhonopyAtoms.__str__ output.""" + filename = os.path.join(data_dir, "NaCl-vasp.yaml") + cell = _get_unitcell(filename) + _compare(cell) -if __name__ == '__main__': - suite = unittest.TestLoader().loadTestsFromTestCase(TestPhonopyYaml) - unittest.TextTestRunner(verbosity=2).run(suite) - # unittest.main() +def test_read_phonopy_yaml(): + """Test to parse phonopy.yaml like file.""" + filename = os.path.join(data_dir, "phonopy.yaml") + cell = _get_unitcell(filename) + _compare(cell) + + +def test_write_phonopy_yaml(ph_nacl_nofcsym: Phonopy, helper_methods): + """Test PhonopyYaml.set_phonon_info, __str__, yaml_data, parse.""" + phonon = ph_nacl_nofcsym + phpy_yaml = PhonopyYaml(calculator="vasp") + phpy_yaml.set_phonon_info(phonon) + phpy_yaml_test = PhonopyYaml() + phpy_yaml_test.yaml_data = yaml.safe_load(StringIO(str(phpy_yaml))) + phpy_yaml_test.parse() + helper_methods.compare_cells_with_order( + phpy_yaml.primitive, phpy_yaml_test.primitive + ) + helper_methods.compare_cells_with_order(phpy_yaml.unitcell, phpy_yaml_test.unitcell) + helper_methods.compare_cells_with_order( + phpy_yaml.supercell, phpy_yaml_test.supercell + ) + assert phpy_yaml.version == phpy_yaml_test.version + np.testing.assert_allclose( + phpy_yaml.supercell_matrix, phpy_yaml_test.supercell_matrix, atol=1e-8 + ) + np.testing.assert_allclose( + phpy_yaml.primitive_matrix, phpy_yaml_test.primitive_matrix, atol=1e-8 + ) + + +def test_write_phonopy_yaml_extra(ph_nacl_nofcsym: Phonopy): + """Test PhonopyYaml.set_phonon_info, __str__, yaml_data, parse. + + settings parameter controls amount of yaml output. In this test, + more data than the default are dumped and those are tested. + + """ + phonon = ph_nacl_nofcsym + settings = { + "force_sets": True, + "displacements": True, + "force_constants": True, + "born_effective_charge": True, + "dielectric_constant": True, + } + phpy_yaml = PhonopyYaml(calculator="vasp", settings=settings) + phpy_yaml.set_phonon_info(phonon) + phpy_yaml_test = PhonopyYaml() + phpy_yaml_test.yaml_data = yaml.safe_load(StringIO(str(phpy_yaml))) + phpy_yaml_test.parse() + np.testing.assert_allclose( + phpy_yaml.force_constants, phpy_yaml_test.force_constants, atol=1e-8 + ) + np.testing.assert_allclose( + phpy_yaml.nac_params["born"], phpy_yaml_test.nac_params["born"], atol=1e-8 + ) + np.testing.assert_allclose( + phpy_yaml.nac_params["dielectric"], + phpy_yaml_test.nac_params["dielectric"], + atol=1e-8, + ) + np.testing.assert_allclose( + phpy_yaml.nac_params["factor"], + phpy_yaml_test.nac_params["factor"], + atol=1e-8, + ) + disps, forces = get_displacements_and_forces(phpy_yaml.dataset) + disps_test, forces_test = get_displacements_and_forces(phpy_yaml_test.dataset) + np.testing.assert_allclose(forces, forces_test, atol=1e-8) + np.testing.assert_allclose(disps, disps_test, atol=1e-8) + + +def _compare(cell): + cell_ref = read_vasp(os.path.join(data_dir, "..", "POSCAR_NaCl")) + assert (np.abs(cell.cell - cell_ref.cell) < 1e-5).all() + diff_pos = cell.scaled_positions - cell_ref.scaled_positions + diff_pos -= np.rint(diff_pos) + assert (np.abs(diff_pos) < 1e-5).all() + for s, s_r in zip(cell.symbols, cell_ref.symbols): + assert s == s_r + + +def _get_unitcell(filename): + phpy_yaml = PhonopyYaml() + phpy_yaml.read(filename) + return phpy_yaml.unitcell diff --git a/test/interface/test_pwscf.py b/test/interface/test_pwscf.py index de95cdfb..3efb65e4 100644 --- a/test/interface/test_pwscf.py +++ b/test/interface/test_pwscf.py @@ -1,38 +1,22 @@ -import unittest +"""Tests for QE calculater interface.""" +import os import numpy as np + from phonopy.interface.phonopy_yaml import read_cell_yaml from phonopy.interface.qe import read_pwscf -import os data_dir = os.path.dirname(os.path.abspath(__file__)) -class TestPwscf(unittest.TestCase): - - def setUp(self): - pass - - def tearDown(self): - pass - - def test_read_pwscf(self): - cell, pp_filenames = read_pwscf(os.path.join(data_dir, - "NaCl-pwscf.in")) - filename = os.path.join(data_dir, "NaCl-abinit-pwscf.yaml") - cell_ref = read_cell_yaml(filename) - self.assertTrue( - (np.abs(cell.get_cell() - cell_ref.get_cell()) < 1e-5).all()) - diff_pos = (cell.get_scaled_positions() - - cell_ref.get_scaled_positions()) - diff_pos -= np.rint(diff_pos) - self.assertTrue((np.abs(diff_pos) < 1e-5).all()) - for s, s_r in zip(cell.get_chemical_symbols(), - cell_ref.get_chemical_symbols()): - self.assertTrue(s == s_r) - - -if __name__ == '__main__': - suite = unittest.TestLoader().loadTestsFromTestCase(TestPwscf) - unittest.TextTestRunner(verbosity=2).run(suite) - # unittest.main() +def test_read_pwscf(): + """Test of read_pwscf.""" + cell, pp_filenames = read_pwscf(os.path.join(data_dir, "NaCl-pwscf.in")) + filename = os.path.join(data_dir, "NaCl-abinit-pwscf.yaml") + cell_ref = read_cell_yaml(filename) + assert (np.abs(cell.cell - cell_ref.cell) < 1e-5).all() + diff_pos = cell.scaled_positions - cell_ref.scaled_positions + diff_pos -= np.rint(diff_pos) + assert (np.abs(diff_pos) < 1e-5).all() + for s, s_r in zip(cell.symbols, cell_ref.symbols): + assert s == s_r diff --git a/test/interface/test_vasp.py b/test/interface/test_vasp.py index c697b7c0..c9e64858 100644 --- a/test/interface/test_vasp.py +++ b/test/interface/test_vasp.py @@ -1,52 +1,39 @@ -import unittest +"""Tests of VASP calculator interface.""" +import os +import tarfile import numpy as np -import tarfile -import os -from phonopy.interface.vasp import Vasprun, read_vasp -from phonopy.interface.phonopy_yaml import read_cell_yaml + from phonopy.file_IO import parse_FORCE_SETS +from phonopy.interface.phonopy_yaml import read_cell_yaml +from phonopy.interface.vasp import Vasprun, read_vasp data_dir = os.path.dirname(os.path.abspath(__file__)) -class TestVASP(unittest.TestCase): - - def setUp(self): - pass - - def tearDown(self): - pass - - def test_read_vasp(self): - cell = read_vasp(os.path.join(data_dir, "..", "POSCAR_NaCl")) - filename = os.path.join(data_dir, "NaCl-vasp.yaml") - cell_ref = read_cell_yaml(filename) - self.assertTrue( - (np.abs(cell.get_cell() - cell_ref.get_cell()) < 1e-5).all()) - diff_pos = (cell.get_scaled_positions() - - cell_ref.get_scaled_positions()) - diff_pos -= np.rint(diff_pos) - self.assertTrue((np.abs(diff_pos) < 1e-5).all()) - for s, s_r in zip(cell.get_chemical_symbols(), - cell_ref.get_chemical_symbols()): - self.assertTrue(s == s_r) - - def test_parse_vasprun_xml(self): - filename_vasprun = os.path.join(data_dir, "vasprun.xml.tar.bz2") - self._tar = tarfile.open(filename_vasprun) - filename = os.path.join(data_dir, "FORCE_SETS_NaCl") - dataset = parse_FORCE_SETS(filename=filename) - for i, member in enumerate(self._tar.getmembers()): - vr = Vasprun(self._tar.extractfile(member), use_expat=True) - # for force in vr.read_forces(): - # print("% 15.8f % 15.8f % 15.8f" % tuple(force)) - # print("") - ref = dataset['first_atoms'][i]['forces'] - np.testing.assert_allclose(ref, vr.read_forces(), atol=1e-8) +def test_read_vasp(): + """Test read_vasp.""" + cell = read_vasp(os.path.join(data_dir, "..", "POSCAR_NaCl")) + filename = os.path.join(data_dir, "NaCl-vasp.yaml") + cell_ref = read_cell_yaml(filename) + assert (np.abs(cell.cell - cell_ref.cell) < 1e-5).all() + diff_pos = cell.scaled_positions - cell_ref.scaled_positions + diff_pos -= np.rint(diff_pos) + assert (np.abs(diff_pos) < 1e-5).all() + for s, s_r in zip(cell.symbols, cell_ref.symbols): + assert s == s_r -if __name__ == '__main__': - suite = unittest.TestLoader().loadTestsFromTestCase(TestVASP) - unittest.TextTestRunner(verbosity=2).run(suite) - # unittest.main() +def test_parse_vasprun_xml(): + """Test parsing vasprun.xml with expat.""" + filename_vasprun = os.path.join(data_dir, "vasprun.xml.tar.bz2") + _tar = tarfile.open(filename_vasprun) + filename = os.path.join(data_dir, "../FORCE_SETS_NaCl") + dataset = parse_FORCE_SETS(filename=filename) + for i, member in enumerate(_tar.getmembers()): + vr = Vasprun(_tar.extractfile(member), use_expat=True) + # for force in vr.read_forces(): + # print("% 15.8f % 15.8f % 15.8f" % tuple(force)) + # print("") + ref = dataset["first_atoms"][i]["forces"] + np.testing.assert_allclose(ref, vr.read_forces(), atol=1e-8) diff --git a/test/interface/test_wien2k.py b/test/interface/test_wien2k.py index 80c85a39..2d462d62 100644 --- a/test/interface/test_wien2k.py +++ b/test/interface/test_wien2k.py @@ -1,38 +1,23 @@ -import unittest +"""Tests for wien2k interface.""" +import os import numpy as np + from phonopy.interface.phonopy_yaml import read_cell_yaml from phonopy.interface.wien2k import parse_wien2k_struct -import os data_dir = os.path.dirname(os.path.abspath(__file__)) -class TestWien2k(unittest.TestCase): - - def setUp(self): - pass - - def tearDown(self): - pass - - def test_parse_wien2k_struct(self): - filename_BaGa2 = os.path.join(data_dir, "BaGa2.struct") - cell, npts, r0s, rmts = parse_wien2k_struct(filename_BaGa2) - filename = os.path.join(data_dir, "BaGa2-wien2k.yaml") - cell_ref = read_cell_yaml(filename) - self.assertTrue( - (np.abs(cell.get_cell() - cell_ref.get_cell()) < 1e-5).all()) - diff_pos = (cell.get_scaled_positions() - - cell_ref.get_scaled_positions()) - diff_pos -= np.rint(diff_pos) - self.assertTrue((np.abs(diff_pos) < 1e-5).all()) - for s, s_r in zip(cell.get_chemical_symbols(), - cell_ref.get_chemical_symbols()): - self.assertTrue(s == s_r) - - -if __name__ == '__main__': - suite = unittest.TestLoader().loadTestsFromTestCase(TestWien2k) - unittest.TextTestRunner(verbosity=2).run(suite) - # unittest.main() +def test_parse_wien2k_struct(): + """Test structure parsing.""" + filename_BaGa2 = os.path.join(data_dir, "BaGa2.struct") + cell, _, _, _ = parse_wien2k_struct(filename_BaGa2) + filename = os.path.join(data_dir, "BaGa2-wien2k.yaml") + cell_ref = read_cell_yaml(filename) + assert (np.abs(cell.cell - cell_ref.cell) < 1e-5).all() + diff_pos = cell.scaled_positions - cell_ref.scaled_positions + diff_pos -= np.rint(diff_pos) + assert (np.abs(diff_pos) < 1e-5).all() + for s, s_r in zip(cell.symbols, cell_ref.symbols): + assert s == s_r diff --git a/test/phonon/FORCE_SETS_Amm2 b/test/phonon/FORCE_SETS_Amm2 index 93e9c1ee..a614a1de 100644 --- a/test/phonon/FORCE_SETS_Amm2 +++ b/test/phonon/FORCE_SETS_Amm2 @@ -1,7 +1,7 @@ -120 -17 +120 +17 -1 +1 0.0100000000000000 0.0000000000000000 0.0000000000000000 -0.0550575100 0.0004360200 -0.0079849400 0.0014259700 -0.0001661400 -0.0084238600 @@ -124,7 +124,7 @@ -0.0100708500 -0.0006194500 0.0220921000 -0.0100548800 0.0006099800 0.0225435500 -1 +1 0.0000000000000000 0.0100000000000000 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@@ 0.0005267400 0.0001689100 -0.0008651100 0.0002212400 -0.0004228100 -0.0001229300 -97 +97 0.0000000000000000 -0.0100000000000000 0.0000000000000000 -0.0036889100 0.0014151900 0.0012187000 0.0025843900 0.0010788800 0.0009929000 @@ -5241,7 +5241,7 @@ 0.0000408700 -0.0007607800 0.0009097600 0.0003439200 -0.0001728800 0.0001711600 -97 +97 -0.0062000798005776 0.0000000000000000 0.0078459550385195 -0.0072828900 -0.0018192200 0.0020267900 0.0012203000 0.0017779000 -0.0045870100 @@ -5372,7 +5372,7 @@ 0.0007952400 -0.0011320800 0.0021747300 -0.0000140100 -0.0008756900 0.0015175300 -97 +97 0.0062000798005776 0.0000000000000000 -0.0078459550385195 0.0071081400 0.0013682800 -0.0018234200 -0.0013477600 -0.0021823500 0.0047496600 @@ -5503,7 +5503,7 @@ -0.0002309900 0.0005415600 -0.0021263600 0.0005835700 0.0002823000 -0.0014714900 -113 +113 0.0099999998526257 0.0000000000000000 0.0000017168245014 -0.0040824200 0.0013814700 -0.0016816500 0.0016720400 -0.0004304900 0.0008342100 @@ -5634,7 +5634,7 @@ 0.0007975900 0.0005624400 -0.0012137000 0.0017938100 -0.0009500200 0.0010884000 -113 +113 -0.0099999998526257 0.0000000000000000 -0.0000017168245014 0.0039600800 -0.0017936000 0.0018147300 -0.0017830800 0.0000176000 -0.0006600200 @@ -5765,7 +5765,7 @@ -0.0002338500 -0.0011543900 0.0012557700 -0.0011997700 0.0003565400 -0.0010432900 -113 +113 0.0000000000000000 0.0100000000000000 0.0000000000000000 0.0015953100 -0.0046727100 0.0020979700 -0.0004772700 -0.0006774900 0.0001093000 @@ -5896,7 +5896,7 @@ 0.0012999100 0.0029335800 -0.0034532400 -0.0016244200 0.0024853000 -0.0016541300 -113 +113 0.0000000000000000 -0.0100000000000000 0.0000000000000000 -0.0017024900 0.0042711800 -0.0019564800 0.0003650800 0.0002692800 0.0000550300 @@ -6027,7 +6027,7 @@ -0.0007240100 -0.0035231000 0.0034798200 0.0021846600 -0.0030879400 0.0016983600 -113 +113 -0.0062000798005776 0.0000000000000000 0.0078459550385195 0.0034003100 -0.0021923200 0.0115589000 -0.0017728800 0.0001225400 -0.0003168800 @@ -6158,7 +6158,7 @@ -0.0014417600 -0.0026993100 0.0036857600 0.0025149800 -0.0017047600 0.0010196800 -113 +113 0.0062000798005776 0.0000000000000000 -0.0078459550385195 -0.0034914200 0.0018073800 -0.0113096700 0.0016526700 -0.0005359200 0.0004817700 diff --git a/test/phonon/POSCAR_Amm2 b/test/phonon/POSCAR_Amm2 index 753770bc..e36af16e 100644 --- a/test/phonon/POSCAR_Amm2 +++ b/test/phonon/POSCAR_Amm2 @@ -15,4 +15,4 @@ Direct 0.5000000000000000 0.5000000000000000 0.0134551300000000 0.5000000000000000 0.0000000000000000 0.5134551300000000 0.0000000000000000 0.5000000000000000 0.5000302000000000 - 0.0000000000000000 0.0000000000000000 0.0000302000000000 \ No newline at end of file + 0.0000000000000000 0.0000000000000000 0.0000302000000000 diff --git a/test/phonon/POSCAR_I4_1a b/test/phonon/POSCAR_I4_1a index ac5cd7b0..3f5a8bc5 100644 --- a/test/phonon/POSCAR_I4_1a +++ b/test/phonon/POSCAR_I4_1a @@ -29,4 +29,4 @@ Direct 0.0000000000000000 0.5000000000000000 0.7500000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.2500000000000000 - 0.5000000000000000 0.5000000000000000 0.0000000000000000 \ No newline at end of file + 0.5000000000000000 0.5000000000000000 0.0000000000000000 diff --git a/test/phonon/POSCAR_P-3m1 b/test/phonon/POSCAR_P-3m1 index 65e0e694..361c5310 100644 --- a/test/phonon/POSCAR_P-3m1 +++ b/test/phonon/POSCAR_P-3m1 @@ -10,4 +10,4 @@ Direct 0.3333333300000000 0.6666666700000000 0.6329206100000000 0.6666666700000000 0.3333333300000000 0.7627597800000000 0.3333333300000000 0.6666666700000000 0.2372402200000000 - 0.0000000000000000 0.0000000000000000 0.0000000000000000 \ No newline at end of file + 0.0000000000000000 0.0000000000000000 0.0000000000000000 diff --git a/test/phonon/POSCAR_P-4 b/test/phonon/POSCAR_P-4 index 3a824317..c998e226 100644 --- a/test/phonon/POSCAR_P-4 +++ b/test/phonon/POSCAR_P-4 @@ -29,4 +29,4 @@ Direct 0.2373195200000000 0.5888021600000000 0.1388540600000000 0.0511740400000000 0.3277650400000000 0.3035377900000000 0.2396182200000000 0.9329213800000000 0.2110722400000000 - 0.7250768700000000 0.5061223300000000 0.6512822899999999 \ No newline at end of file + 0.7250768700000000 0.5061223300000000 0.6512822899999999 diff --git a/test/phonon/POSCAR_P-42_1m b/test/phonon/POSCAR_P-42_1m index 9f8c0473..c05daa55 100644 --- a/test/phonon/POSCAR_P-42_1m +++ b/test/phonon/POSCAR_P-42_1m @@ -13,4 +13,4 @@ Direct 0.2976468700000000 0.2023531300000000 0.3041104100000000 0.2023531300000000 0.7023531300000000 0.6958895899999999 0.0000000000000000 0.5000000000000000 0.1769122400000000 - 0.5000000000000000 0.0000000000000000 0.8230877599999999 \ No newline at end of file + 0.5000000000000000 0.0000000000000000 0.8230877599999999 diff --git a/test/phonon/POSCAR_P-43m b/test/phonon/POSCAR_P-43m index 3dfa7fe1..13dda57f 100644 --- a/test/phonon/POSCAR_P-43m +++ b/test/phonon/POSCAR_P-43m @@ -13,4 +13,4 @@ Direct 0.2189945600000000 0.2189945600000000 0.2189945600000000 0.2189945600000000 0.7810054399999999 0.7810054399999999 0.7810054399999999 0.2189945600000000 0.7810054399999999 - 0.7810054399999999 0.7810054399999999 0.2189945600000000 \ No newline at end of file + 0.7810054399999999 0.7810054399999999 0.2189945600000000 diff --git a/test/phonon/POSCAR_P-6 b/test/phonon/POSCAR_P-6 index 480afcd4..11ba1b1b 100644 --- a/test/phonon/POSCAR_P-6 +++ b/test/phonon/POSCAR_P-6 @@ -23,4 +23,4 @@ Direct 0.8929987699999999 0.8084148400000000 0.0000000000000000 0.9648450200000001 0.6617833200000001 0.5000000000000000 0.3382166800000000 0.3030617000000000 0.5000000000000000 - 0.6969383000000000 0.0351549800000000 0.5000000000000000 \ No newline at end of file + 0.6969383000000000 0.0351549800000000 0.5000000000000000 diff --git a/test/phonon/POSCAR_P-6m2 b/test/phonon/POSCAR_P-6m2 index eb7c5fed..1f857c50 100644 --- a/test/phonon/POSCAR_P-6m2 +++ b/test/phonon/POSCAR_P-6m2 @@ -12,4 +12,4 @@ Direct 0.8134992200000000 0.1865007800000000 0.5000000000000000 0.3333333300000000 0.6666666700000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 - 0.3333333300000000 0.6666666700000000 0.5000000000000000 \ No newline at end of file + 0.3333333300000000 0.6666666700000000 0.5000000000000000 diff --git a/test/phonon/POSCAR_P2 b/test/phonon/POSCAR_P2 index 5bab43e6..f977b858 100644 --- a/test/phonon/POSCAR_P2 +++ b/test/phonon/POSCAR_P2 @@ -17,4 +17,4 @@ Direct 0.2703336800000000 0.3978547700000000 0.6724237300000000 0.2790102900000000 0.6059943000000000 0.1712575700000000 0.2258716400000000 0.1064080800000000 0.1731038000000000 - 0.2279866200000000 0.8962553300000000 0.6769750299999999 \ No newline at end of file + 0.2279866200000000 0.8962553300000000 0.6769750299999999 diff --git a/test/phonon/POSCAR_P222_1 b/test/phonon/POSCAR_P222_1 index 305f37ee..6d32290c 100644 --- a/test/phonon/POSCAR_P222_1 +++ b/test/phonon/POSCAR_P222_1 @@ -33,4 +33,4 @@ Direct 0.5000000000000000 0.9999415900000000 0.2500000000000000 0.6823453200000000 0.4999500000000000 0.2765633600000000 0.3176546800000000 0.4999500000000000 0.2234366400000000 - 0.0957215300000000 0.0000000000000000 0.5000000000000000 \ No newline at end of file + 0.0957215300000000 0.0000000000000000 0.5000000000000000 diff --git a/test/phonon/POSCAR_P2_13 b/test/phonon/POSCAR_P2_13 index 7effcae2..6acd3a7e 100644 --- a/test/phonon/POSCAR_P2_13 +++ b/test/phonon/POSCAR_P2_13 @@ -17,4 +17,4 @@ Direct 0.6797933199999999 0.8202066800000000 0.1797933200000000 0.8202066800000000 0.1797933200000000 0.6797933199999999 0.1797933200000000 0.6797933199999999 0.8202066800000000 - 0.3202066800000000 0.3202066800000000 0.3202066800000000 \ No newline at end of file + 0.3202066800000000 0.3202066800000000 0.3202066800000000 diff --git a/test/phonon/POSCAR_P3m1 b/test/phonon/POSCAR_P3m1 index b0bf8cc9..59f183f7 100644 --- a/test/phonon/POSCAR_P3m1 +++ b/test/phonon/POSCAR_P3m1 @@ -9,4 +9,4 @@ Direct 0.6666666700000000 0.3333333300000000 0.7348062399999999 0.3333333300000000 0.6666666700000000 0.2235261700000000 0.0000000000000000 0.0000000000000000 0.9953991599999999 - 0.3333333300000000 0.6666666700000000 0.6034684400000000 \ No newline at end of file + 0.3333333300000000 0.6666666700000000 0.6034684400000000 diff --git a/test/phonon/POSCAR_P4_1 b/test/phonon/POSCAR_P4_1 index c6b7ade0..c2708662 100644 --- a/test/phonon/POSCAR_P4_1 +++ b/test/phonon/POSCAR_P4_1 @@ -37,4 +37,4 @@ Direct 0.7362173400000001 0.7294288700000000 0.4936727800000000 0.2705711300000000 0.7362173400000001 0.7436727800000000 0.7294288700000000 0.2637826600000000 0.2436727800000000 - 0.2637826600000000 0.2705711300000000 0.9936727800000000 \ No newline at end of file + 0.2637826600000000 0.2705711300000000 0.9936727800000000 diff --git a/test/phonon/POSCAR_P4_332 b/test/phonon/POSCAR_P4_332 index 4d255e62..5d1d98fd 100644 --- a/test/phonon/POSCAR_P4_332 +++ b/test/phonon/POSCAR_P4_332 @@ -61,4 +61,4 @@ Direct 0.8847913100000000 0.3849458100000000 0.8677741100000000 0.8854802200000000 0.1145197800000000 0.6145197800000000 0.1347913100000000 0.6177741100000000 0.3650541900000000 - 0.1354802200000000 0.3645197800000000 0.6354802200000000 \ No newline at end of file + 0.1354802200000000 0.3645197800000000 0.6354802200000000 diff --git a/test/phonon/POSCAR_P4mm b/test/phonon/POSCAR_P4mm index 9d840cf7..66b3ce33 100644 --- a/test/phonon/POSCAR_P4mm +++ b/test/phonon/POSCAR_P4mm @@ -10,4 +10,4 @@ Direct 0.5000000000000000 0.0000000000000000 0.0641796700000000 0.0000000000000000 0.0000000000000000 0.5542141000000000 0.0000000000000000 0.0000000000000000 0.0964643200000000 - 0.5000000000000000 0.5000000000000000 0.5809622200000000 \ No newline at end of file + 0.5000000000000000 0.5000000000000000 0.5809622200000000 diff --git a/test/phonon/POSCAR_P6 b/test/phonon/POSCAR_P6 index 1d1a3d1a..477ac59f 100644 --- a/test/phonon/POSCAR_P6 +++ b/test/phonon/POSCAR_P6 @@ -35,4 +35,4 @@ Direct 0.6919680100000001 0.0459904700000000 0.9952998400000000 0.7148692400000001 0.6655691000000000 0.8739315500000000 0.6655691000000000 0.9506998700000000 0.7072648900000000 - 0.6586977100000000 0.6641449600000000 0.5153362600000000 \ No newline at end of file + 0.6586977100000000 0.6641449600000000 0.5153362600000000 diff --git a/test/phonon/POSCAR_P6_222 b/test/phonon/POSCAR_P6_222 index 44c1687e..0deafe3f 100644 --- a/test/phonon/POSCAR_P6_222 +++ b/test/phonon/POSCAR_P6_222 @@ -23,4 +23,4 @@ Direct 0.0000000000000000 0.5000000000000000 0.1666666700000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.3333333300000000 - 0.0000000000000000 0.5000000000000000 0.6666666700000000 \ No newline at end of file + 0.0000000000000000 0.5000000000000000 0.6666666700000000 diff --git a/test/phonon/POSCAR_Pa-3 b/test/phonon/POSCAR_Pa-3 index 30d0b5c5..5265a645 100644 --- a/test/phonon/POSCAR_Pa-3 +++ b/test/phonon/POSCAR_Pa-3 @@ -17,4 +17,4 @@ Direct 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 - 0.5000000000000000 0.5000000000000000 0.5000000000000000 \ No newline at end of file + 0.5000000000000000 0.5000000000000000 0.5000000000000000 diff --git a/test/phonon/POSCAR_Pc b/test/phonon/POSCAR_Pc index f0911793..3c46b8c6 100644 --- a/test/phonon/POSCAR_Pc +++ b/test/phonon/POSCAR_Pc @@ -21,4 +21,4 @@ Direct 0.7520529300000001 0.8336303100000000 0.7521077100000000 0.7520529300000001 0.1663696900000000 0.2521077100000000 0.0034820300000000 0.6683914100000000 0.4995669400000000 - 0.0034820300000000 0.3316085900000000 0.9995669400000000 \ No newline at end of file + 0.0034820300000000 0.3316085900000000 0.9995669400000000 diff --git a/test/phonon/test_band_structure.py b/test/phonon/test_band_structure.py index ddf14f1e..ea66af74 100644 --- a/test/phonon/test_band_structure.py +++ b/test/phonon/test_band_structure.py @@ -1,32 +1,35 @@ -import os +"""Tests for band structure calculation.""" from phonopy.phonon.band_structure import get_band_qpoints -data_dir = os.path.dirname(os.path.abspath(__file__)) - def test_band_structure(ph_nacl): - ph_nacl.run_band_structure(_get_band_qpoints(), - with_group_velocities=False, - is_band_connection=False) + """Test band structure calculation by NaCl.""" + ph_nacl.run_band_structure( + _get_band_qpoints(), with_group_velocities=False, is_band_connection=False + ) ph_nacl.get_band_structure_dict() def test_band_structure_gv(ph_nacl): - ph_nacl.run_band_structure(_get_band_qpoints(), - with_group_velocities=True, - is_band_connection=False) + """Test band structure calculation with group velocity by NaCl.""" + ph_nacl.run_band_structure( + _get_band_qpoints(), with_group_velocities=True, is_band_connection=False + ) ph_nacl.get_band_structure_dict() def test_band_structure_bc(ph_nacl): - ph_nacl.run_band_structure(_get_band_qpoints(), - with_group_velocities=False, - is_band_connection=True) + """Test band structure calculation with band connection by NaCl.""" + ph_nacl.run_band_structure( + _get_band_qpoints(), with_group_velocities=False, is_band_connection=True + ) ph_nacl.get_band_structure_dict() def _get_band_qpoints(): - band_paths = [[[0, 0, 0], [0.5, 0.5, 0.5]], - [[0.5, 0.5, 0], [0, 0, 0], [0.5, 0.25, 0.75]]] + band_paths = [ + [[0, 0, 0], [0.5, 0.5, 0.5]], + [[0.5, 0.5, 0], [0, 0, 0], [0.5, 0.25, 0.75]], + ] qpoints = get_band_qpoints(band_paths, npoints=11) return qpoints diff --git a/test/phonon/test_dos.py b/test/phonon/test_dos.py index 3f372b85..92974336 100644 --- a/test/phonon/test_dos.py +++ b/test/phonon/test_dos.py @@ -1,9 +1,8 @@ -import unittest -import os +"""Tests for DOS.""" import numpy as np -import phonopy -data_dir = os.path.dirname(os.path.abspath(__file__)) +from phonopy import Phonopy +from phonopy.phonon.dos import get_pdos_indices tp_str = """0.000000 100.000000 200.000000 300.000000 400.000000 500.000000 600.000000 700.000000 800.000000 900.000000 @@ -55,80 +54,60 @@ pdos_thm_str = """-0.750122 0.000000 0.000000 7.249878 0.000000 0.000000""" -class TestDOS(unittest.TestCase): - def setUp(self): - self._phonon = self._get_phonon() - - def tearDown(self): - pass - - def testTotalDOS(self): - phonon = self._phonon - phonon.run_mesh([5, 5, 5]) - phonon.run_total_dos(freq_pitch=1, use_tetrahedron_method=False) - dos = phonon.total_dos.dos - freqs = phonon.total_dos.frequency_points - data_ref = np.reshape([float(x) for x in tdos_str.split()], (-1, 2)) - np.testing.assert_allclose(data_ref, np.c_[freqs, dos], atol=1e-5) - # for f, d in zip(freqs, dos): - # print("%f %f" % (f, d)) - - def testTotalDOSTetrahedron(self): - phonon = self._phonon - phonon.run_mesh([5, 5, 5]) - phonon.run_total_dos(freq_pitch=1, use_tetrahedron_method=True) - dos = phonon.total_dos.dos - freqs = phonon.total_dos.frequency_points - data_ref = np.reshape([float(x) for x in tdos_thm_str.split()], - (-1, 2)) - np.testing.assert_allclose(data_ref, np.c_[freqs, dos], atol=1e-5) - # for f, d in zip(freqs, dos): - # print("%f %f" % (f, d)) - - def testPartialDOS(self): - phonon = self._phonon - phonon.run_mesh([5, 5, 5], - is_mesh_symmetry=False, - with_eigenvectors=True) - phonon.run_projected_dos(freq_pitch=1, use_tetrahedron_method=False) - pdos = phonon.projected_dos.projected_dos - freqs = phonon.projected_dos.frequency_points - data_ref = np.reshape([float(x) for x in pdos_str.split()], - (-1, 3)).T - np.testing.assert_allclose(data_ref, np.vstack([freqs, pdos]), - atol=1e-5) - # for f, d in zip(freqs, pdos.T): - # print(("%f" + " %f" * len(d)) % ((f, ) + tuple(d))) - - def testPartialDOSTetrahedron(self): - phonon = self._phonon - phonon.run_mesh([5, 5, 5], - is_mesh_symmetry=False, - with_eigenvectors=True) - phonon.run_projected_dos(freq_pitch=1, use_tetrahedron_method=True) - pdos = phonon.projected_dos.projected_dos - freqs = phonon.projected_dos.frequency_points - data_ref = np.reshape([float(x) for x in pdos_thm_str.split()], - (-1, 3)).T - np.testing.assert_allclose(data_ref, np.vstack([freqs, pdos]), - atol=1e-5) - # for f, d in zip(freqs, pdos.T): - # print(("%f" + " %f" * len(d)) % ((f, ) + tuple(d))) - - def _get_phonon(self): - phonon = phonopy.load( - supercell_matrix=[[2, 0, 0], [0, 2, 0], [0, 0, 2]], - primitive_matrix=[[0, 0.5, 0.5], - [0.5, 0, 0.5], - [0.5, 0.5, 0]], - unitcell_filename=os.path.join(data_dir, "..", "POSCAR_NaCl"), - force_sets_filename=os.path.join(data_dir, "..", - "FORCE_SETS_NaCl"), - born_filename=os.path.join(data_dir, "..", "BORN_NaCl"), - symmetrize_fc=False) - return phonon +def testTotalDOS(ph_nacl_nofcsym): + """Test of total DOS with smearing method.""" + phonon = ph_nacl_nofcsym + phonon.run_mesh([5, 5, 5]) + phonon.run_total_dos(freq_pitch=1, use_tetrahedron_method=False) + dos = phonon.total_dos.dos + freqs = phonon.total_dos.frequency_points + data_ref = np.reshape([float(x) for x in tdos_str.split()], (-1, 2)) + np.testing.assert_allclose(data_ref, np.c_[freqs, dos], atol=1e-5) + # for f, d in zip(freqs, dos): + # print("%f %f" % (f, d)) -if __name__ == '__main__': - suite = unittest.TestLoader().loadTestsFromTestCase(TestDOS) - unittest.TextTestRunner(verbosity=2).run(suite) +def testTotalDOSTetrahedron(ph_nacl_nofcsym): + """Test of total DOS with tetrahedron method.""" + phonon = ph_nacl_nofcsym + phonon.run_mesh([5, 5, 5]) + phonon.run_total_dos(freq_pitch=1, use_tetrahedron_method=True) + dos = phonon.total_dos.dos + freqs = phonon.total_dos.frequency_points + data_ref = np.reshape([float(x) for x in tdos_thm_str.split()], (-1, 2)) + np.testing.assert_allclose(data_ref, np.c_[freqs, dos], atol=1e-5) + # for f, d in zip(freqs, dos): + # print("%f %f" % (f, d)) + + +def testProjectedlDOS(ph_nacl_nofcsym): + """Test projected DOS with smearing method.""" + phonon = ph_nacl_nofcsym + phonon.run_mesh([5, 5, 5], is_mesh_symmetry=False, with_eigenvectors=True) + phonon.run_projected_dos(freq_pitch=1, use_tetrahedron_method=False) + pdos = phonon.projected_dos.projected_dos + freqs = phonon.projected_dos.frequency_points + data_ref = np.reshape([float(x) for x in pdos_str.split()], (-1, 3)).T + np.testing.assert_allclose(data_ref, np.vstack([freqs, pdos]), atol=1e-5) + # for f, d in zip(freqs, pdos.T): + # print(("%f" + " %f" * len(d)) % ((f, ) + tuple(d))) + + +def testPartialDOSTetrahedron(ph_nacl_nofcsym): + """Test projected DOS with tetrahedron method.""" + phonon = ph_nacl_nofcsym + phonon.run_mesh([5, 5, 5], is_mesh_symmetry=False, with_eigenvectors=True) + phonon.run_projected_dos(freq_pitch=1, use_tetrahedron_method=True) + pdos = phonon.projected_dos.projected_dos + freqs = phonon.projected_dos.frequency_points + data_ref = np.reshape([float(x) for x in pdos_thm_str.split()], (-1, 3)).T + np.testing.assert_allclose(data_ref, np.vstack([freqs, pdos]), atol=1e-5) + # for f, d in zip(freqs, pdos.T): + # print(("%f" + " %f" * len(d)) % ((f, ) + tuple(d))) + + +def test_get_pdos_indices(ph_tio2: Phonopy): + """Test get_pdos_indices by TiO2.""" + indices = get_pdos_indices(ph_tio2.primitive_symmetry) + np.testing.assert_array_equal(indices[0], [0, 1, 2, 3]) + np.testing.assert_array_equal(indices[1], [4, 5]) diff --git a/test/phonon/test_group_velocity.py b/test/phonon/test_group_velocity.py index 80110ffd..2f0d81d7 100644 --- a/test/phonon/test_group_velocity.py +++ b/test/phonon/test_group_velocity.py @@ -1,17 +1,34 @@ +"""Tests for group velocity calculation.""" import numpy as np + +from phonopy import Phonopy from phonopy.phonon.group_velocity import GroupVelocity -def test_gv_nacl(ph_nacl): - gv_ref = [14.90162220, 14.90162220, 14.90162220, - 14.90162220, 14.90162220, 14.90162220, - 24.77046520, 24.77046520, 24.77046520, - -2.17239664, -2.17239664, -2.17239664, - -2.17239664, -2.17239664, -2.17239664, - -3.05277585, -3.05277585, -3.05277585] - gv = GroupVelocity(ph_nacl.dynamical_matrix, - symmetry=ph_nacl.primitive_symmetry) + +def test_gv_nacl(ph_nacl: Phonopy): + """Test of GroupVelocity.""" + gv_ref = [ + 14.90162220, + 14.90162220, + 14.90162220, + 14.90162220, + 14.90162220, + 14.90162220, + 24.77046520, + 24.77046520, + 24.77046520, + -2.17239664, + -2.17239664, + -2.17239664, + -2.17239664, + -2.17239664, + -2.17239664, + -3.05277585, + -3.05277585, + -3.05277585, + ] + gv = GroupVelocity(ph_nacl.dynamical_matrix, symmetry=ph_nacl.primitive_symmetry) gv.run([[0.1, 0.1, 0.1]]) - np.testing.assert_allclose( - gv.group_velocities[0].ravel(), gv_ref, atol=1e-5) + np.testing.assert_allclose(gv.group_velocities[0].ravel(), gv_ref, atol=1e-5) # for line in gv.group_velocities[0]: # print("".join(["%.8f, " % v for v in line])) diff --git a/test/phonon/test_irreps.py b/test/phonon/test_irreps.py index dc72cc8a..0f165525 100644 --- a/test/phonon/test_irreps.py +++ b/test/phonon/test_irreps.py @@ -1,13 +1,12 @@ -import unittest +"""Tests for irreducible representation calculations.""" import os -try: - from StringIO import StringIO -except ImportError: - from io import StringIO +from io import StringIO + import numpy as np + from phonopy import Phonopy -from phonopy.interface.vasp import read_vasp from phonopy.file_IO import parse_FORCE_SETS +from phonopy.interface.vasp import read_vasp data_dir = os.path.dirname(os.path.abspath(__file__)) @@ -665,211 +664,197 @@ chars_Pbar43m = """ 3. 0. -1. 0. -1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 3. 0. -1. 0. -1. 0. -1. 0. -1. 0. 1. 0. -1. 0. 1. 0. -0. 0. 1. 0. 0. 0. -1. 0. 0. 0. 1. 0. -0. 0. -1. 0. -0. 0. -1. 0. -0. 0. 1. 0. 0. 0. 1. 0. 0. 0. -1. 0.""" -class TestIrreps(unittest.TestCase): - def setUp(self): - pass - - def tearDown(self): - pass - - def test_pt03_P2(self): - data = self._load_data(chars_P2) - phonon = self._get_phonon("P2", - [3, 2, 2], - np.eye(3)) - phonon.set_irreps([0, 0, 0]) - chars = phonon.get_irreps().get_characters() - np.testing.assert_allclose(chars, data, atol=1e-5) - - def test_pt04_Pc(self): - data = self._load_data(chars_Pc) - phonon = self._get_phonon("Pc", - [2, 2, 2], - np.eye(3)) - phonon.set_irreps([0, 0, 0]) - chars = phonon.get_irreps().get_characters() - np.testing.assert_allclose(chars, data, atol=1e-5) - - def test_pt06_P222_1(self): - data = self._load_data(chars_P222_1) - phonon = self._get_phonon("P222_1", - [2, 2, 1], - np.eye(3)) - phonon.set_irreps([0, 0, 0]) - chars = phonon.get_irreps().get_characters() - np.testing.assert_allclose(chars, data, atol=1e-5) - - def test_pt07_Amm2(self): - data = self._load_data(chars_Amm2) - phonon = self._get_phonon("Amm2", - [3, 2, 2], - [[1, 0, 0], - [0, 0.5, -0.5], - [0, 0.5, 0.5]]) - phonon.set_irreps([0, 0, 0]) - chars = phonon.get_irreps().get_characters() - np.testing.assert_allclose(chars, data, atol=1e-5) - - def test_pt09_P4_1(self): - data = self._load_data(chars_P4_1) - phonon = self._get_phonon("P4_1", - [2, 2, 1], - np.eye(3)) - phonon.set_irreps([0, 0, 0]) - chars = phonon.get_irreps().get_characters() - np.testing.assert_allclose(chars, data, atol=1e-5) - - def test_pt10_Pbar4(self): - data = self._load_data(chars_Pbar4) - phonon = self._get_phonon("P-4", - [1, 1, 2], - np.eye(3)) - phonon.set_irreps([0, 0, 0]) - chars = phonon.get_irreps().get_characters() - np.testing.assert_allclose(chars, data, atol=1e-5) - - def test_pt11_I4_1a(self): - data = self._load_data(chars_I4_1a) - phonon = self._get_phonon("I4_1a", - [2, 2, 1], - np.array([[-1, 1, 1], - [1, -1, 1], - [1, 1, -1]]) * 0.5) - phonon.set_irreps([0, 0, 0]) - chars = phonon.get_irreps().get_characters() - np.testing.assert_allclose(chars, data, atol=1e-5) - - def test_pt13_P4mm(self): - data = self._load_data(chars_P4mm) - phonon = self._get_phonon("P4mm", - [3, 3, 2], - np.eye(3)) - phonon.set_irreps([0, 0, 0]) - chars = phonon.get_irreps().get_characters() - np.testing.assert_allclose(chars, data, atol=1e-5) - - def test_pt14_Pbar42_1m(self): - data = self._load_data(chars_Pbar42_1m) - phonon = self._get_phonon("P-42_1m", - [2, 2, 3], - np.eye(3)) - phonon.set_irreps([0, 0, 0]) - chars = phonon.get_irreps().get_characters() - np.testing.assert_allclose(chars, data, atol=1e-5) - - def test_pt19_P3m1(self): - data = self._load_data(chars_P3m1) - phonon = self._get_phonon("P3m1", - [4, 4, 2], - np.eye(3)) - phonon.set_irreps([0, 0, 0]) - chars = phonon.get_irreps().get_characters() - np.testing.assert_allclose(chars, data, atol=1e-5) - - def test_pt20_Pbar3m1(self): - data = self._load_data(chars_Pbar3m1) - phonon = self._get_phonon("P-3m1", - [3, 3, 2], - np.eye(3)) - phonon.set_irreps([0, 0, 0]) - chars = phonon.get_irreps().get_characters() - np.testing.assert_allclose(chars, data, atol=1e-5) - - def test_pt21_P6(self): - data = self._load_data(chars_P6) - phonon = self._get_phonon("P6", - [2, 2, 1], - np.eye(3)) - phonon.set_irreps([0, 0, 0]) - chars = phonon.get_irreps().get_characters() - np.testing.assert_allclose(chars, data, atol=1e-5) - - def test_pt22_Pbar6(self): - data = self._load_data(chars_Pbar6) - phonon = self._get_phonon("P-6", - [1, 1, 3], - np.eye(3)) - phonon.set_irreps([0, 0, 0]) - chars = phonon.get_irreps().get_characters() - np.testing.assert_allclose(chars, data, atol=1e-5) - - def test_pt24_P6_222(self): - data = self._load_data(chars_P6_222) - phonon = self._get_phonon("P6_222", - [2, 2, 2], - np.eye(3)) - phonon.set_irreps([0, 0, 0]) - chars = phonon.get_irreps().get_characters() - np.testing.assert_allclose(chars, data, atol=1e-5) - - def test_pt26_Pbar6m2(self): - data = self._load_data(chars_Pbar6m2) - phonon = self._get_phonon("P-6m2", - [2, 2, 3], - np.eye(3)) - phonon.set_irreps([0, 0, 0]) - chars = phonon.get_irreps().get_characters() - np.testing.assert_allclose(chars, data, atol=1e-5) - - def test_pt28_P2_13(self): - data = self._load_data(chars_P2_13) - phonon = self._get_phonon("P2_13", - [2, 2, 2], - np.eye(3)) - phonon.set_irreps([0, 0, 0]) - chars = phonon.get_irreps().get_characters() - np.testing.assert_allclose(chars, data, atol=1e-5) - - def test_pt29_Pabar3(self): - data = self._load_data(chars_Pabar3) - phonon = self._get_phonon("Pa-3", - [2, 2, 2], - np.eye(3)) - phonon.set_irreps([0, 0, 0]) - chars = phonon.get_irreps().get_characters() - np.testing.assert_allclose(chars, data, atol=1e-5) - - def test_pt30_P4_332(self): - data = self._load_data(chars_P4_332) - phonon = self._get_phonon("P4_332", - [1, 1, 1], - np.eye(3)) - phonon.set_irreps([0, 0, 0]) - chars = phonon.get_irreps().get_characters() - np.testing.assert_allclose(chars, data, atol=1e-5) - - def test_pt31_Pbar43m(self): - data = self._load_data(chars_Pbar43m) - phonon = self._get_phonon("P-43m", - [2, 2, 2], - np.eye(3)) - phonon.set_irreps([0, 0, 0]) - chars = phonon.get_irreps().get_characters() - np.testing.assert_allclose(chars, data, atol=1e-5) - - def _get_phonon(self, spgtype, dim, pmat): - cell = read_vasp(os.path.join(data_dir, "POSCAR_%s" % spgtype)) - phonon = Phonopy(cell, - np.diag(dim), - primitive_matrix=pmat) - filename = os.path.join(data_dir, "FORCE_SETS_%s" % spgtype) - force_sets = parse_FORCE_SETS(filename=filename) - phonon.dataset = force_sets - phonon.produce_force_constants() - print(phonon.symmetry.get_pointgroup()) - return phonon - - def _show_chars(self, chars): - for line in chars: - line_str = str(line.view(dtype='double').round(decimals=1)) - print(line_str.replace("[", '').replace("]", '')) - - def _load_data(self, data_str): - data = np.loadtxt(StringIO(data_str)) - data = data.view(dtype="c%d" % (data.itemsize * 2)) - return data +def test_pt03_P2(): + """Test of pt03_P2.""" + data = _load_data(chars_P2) + phonon = _get_phonon("P2", [3, 2, 2], np.eye(3)) + phonon.set_irreps([0, 0, 0]) + chars = phonon.get_irreps().get_characters() + np.testing.assert_allclose(chars, data, atol=1e-5) -if __name__ == '__main__': - suite = unittest.TestLoader().loadTestsFromTestCase(TestIrreps) - unittest.TextTestRunner(verbosity=2).run(suite) +def test_pt04_Pc(): + """Test of pt04_Pc.""" + data = _load_data(chars_Pc) + phonon = _get_phonon("Pc", [2, 2, 2], np.eye(3)) + phonon.set_irreps([0, 0, 0]) + chars = phonon.get_irreps().get_characters() + np.testing.assert_allclose(chars, data, atol=1e-5) + + +def test_pt06_P222_1(): + """Test of pt06_P222_1.""" + data = _load_data(chars_P222_1) + phonon = _get_phonon("P222_1", [2, 2, 1], np.eye(3)) + phonon.set_irreps([0, 0, 0]) + chars = phonon.get_irreps().get_characters() + np.testing.assert_allclose(chars, data, atol=1e-5) + + +def test_pt07_Amm2(): + """Test of pt07_Amm2.""" + data = _load_data(chars_Amm2) + phonon = _get_phonon("Amm2", [3, 2, 2], [[1, 0, 0], [0, 0.5, -0.5], [0, 0.5, 0.5]]) + phonon.set_irreps([0, 0, 0]) + chars = phonon.get_irreps().get_characters() + np.testing.assert_allclose(chars, data, atol=1e-5) + + +def test_pt09_P4_1(): + """Test of pt09_P4_1.""" + data = _load_data(chars_P4_1) + phonon = _get_phonon("P4_1", [2, 2, 1], np.eye(3)) + phonon.set_irreps([0, 0, 0]) + chars = phonon.get_irreps().get_characters() + np.testing.assert_allclose(chars, data, atol=1e-5) + + +def test_pt10_Pbar4(): + """Test of pt10_Pbar4.""" + data = _load_data(chars_Pbar4) + phonon = _get_phonon("P-4", [1, 1, 2], np.eye(3)) + phonon.set_irreps([0, 0, 0]) + chars = phonon.get_irreps().get_characters() + np.testing.assert_allclose(chars, data, atol=1e-5) + + +def test_pt11_I4_1a(): + """Test of pt11_I4_1a.""" + data = _load_data(chars_I4_1a) + phonon = _get_phonon( + "I4_1a", [2, 2, 1], np.array([[-1, 1, 1], [1, -1, 1], [1, 1, -1]]) * 0.5 + ) + phonon.set_irreps([0, 0, 0]) + chars = phonon.get_irreps().get_characters() + np.testing.assert_allclose(chars, data, atol=1e-5) + + +def test_pt13_P4mm(): + """Test of pt13_P4mm.""" + data = _load_data(chars_P4mm) + phonon = _get_phonon("P4mm", [3, 3, 2], np.eye(3)) + phonon.set_irreps([0, 0, 0]) + chars = phonon.get_irreps().get_characters() + np.testing.assert_allclose(chars, data, atol=1e-5) + + +def test_pt14_Pbar42_1m(): + """Test of pt14_Pbar42_1m.""" + data = _load_data(chars_Pbar42_1m) + phonon = _get_phonon("P-42_1m", [2, 2, 3], np.eye(3)) + phonon.set_irreps([0, 0, 0]) + chars = phonon.get_irreps().get_characters() + np.testing.assert_allclose(chars, data, atol=1e-5) + + +def test_pt19_P3m1(): + """Test of pt19_P3m1.""" + data = _load_data(chars_P3m1) + phonon = _get_phonon("P3m1", [4, 4, 2], np.eye(3)) + phonon.set_irreps([0, 0, 0]) + chars = phonon.get_irreps().get_characters() + np.testing.assert_allclose(chars, data, atol=1e-5) + + +def test_pt20_Pbar3m1(): + """Test of pt20_Pbar3m1.""" + data = _load_data(chars_Pbar3m1) + phonon = _get_phonon("P-3m1", [3, 3, 2], np.eye(3)) + phonon.set_irreps([0, 0, 0]) + chars = phonon.get_irreps().get_characters() + np.testing.assert_allclose(chars, data, atol=1e-5) + + +def test_pt21_P6(): + """Test of pt21_P6.""" + data = _load_data(chars_P6) + phonon = _get_phonon("P6", [2, 2, 1], np.eye(3)) + phonon.set_irreps([0, 0, 0]) + chars = phonon.get_irreps().get_characters() + np.testing.assert_allclose(chars, data, atol=1e-5) + + +def test_pt22_Pbar6(): + """Test of pt22_Pbar6.""" + data = _load_data(chars_Pbar6) + phonon = _get_phonon("P-6", [1, 1, 3], np.eye(3)) + phonon.set_irreps([0, 0, 0]) + chars = phonon.get_irreps().get_characters() + np.testing.assert_allclose(chars, data, atol=1e-5) + + +def test_pt24_P6_222(): + """Test of pt24_P6_222.""" + data = _load_data(chars_P6_222) + phonon = _get_phonon("P6_222", [2, 2, 2], np.eye(3)) + phonon.set_irreps([0, 0, 0]) + chars = phonon.get_irreps().get_characters() + np.testing.assert_allclose(chars, data, atol=1e-5) + + +def test_pt26_Pbar6m2(): + """Test of pt26_Pbar6m2.""" + data = _load_data(chars_Pbar6m2) + phonon = _get_phonon("P-6m2", [2, 2, 3], np.eye(3)) + phonon.set_irreps([0, 0, 0]) + chars = phonon.get_irreps().get_characters() + np.testing.assert_allclose(chars, data, atol=1e-5) + + +def test_pt28_P2_13(): + """Test of pt28_P2_13.""" + data = _load_data(chars_P2_13) + phonon = _get_phonon("P2_13", [2, 2, 2], np.eye(3)) + phonon.set_irreps([0, 0, 0]) + chars = phonon.get_irreps().get_characters() + np.testing.assert_allclose(chars, data, atol=1e-5) + + +def test_pt29_Pabar3(): + """Test of pt29_Pabar3.""" + data = _load_data(chars_Pabar3) + phonon = _get_phonon("Pa-3", [2, 2, 2], np.eye(3)) + phonon.set_irreps([0, 0, 0]) + chars = phonon.get_irreps().get_characters() + np.testing.assert_allclose(chars, data, atol=1e-5) + + +def test_pt30_P4_332(): + """Test of pt30_P4_332.""" + data = _load_data(chars_P4_332) + phonon = _get_phonon("P4_332", [1, 1, 1], np.eye(3)) + phonon.set_irreps([0, 0, 0]) + chars = phonon.get_irreps().get_characters() + np.testing.assert_allclose(chars, data, atol=1e-5) + + +def test_pt31_Pbar43m(): + """Test of pt31_Pbar43m.""" + data = _load_data(chars_Pbar43m) + phonon = _get_phonon("P-43m", [2, 2, 2], np.eye(3)) + phonon.set_irreps([0, 0, 0]) + chars = phonon.get_irreps().get_characters() + np.testing.assert_allclose(chars, data, atol=1e-5) + + +def _get_phonon(spgtype, dim, pmat): + cell = read_vasp(os.path.join(data_dir, "POSCAR_%s" % spgtype)) + phonon = Phonopy(cell, np.diag(dim), primitive_matrix=pmat) + filename = os.path.join(data_dir, "FORCE_SETS_%s" % spgtype) + force_sets = parse_FORCE_SETS(filename=filename) + phonon.dataset = force_sets + phonon.produce_force_constants() + print(phonon.symmetry.pointgroup_symbol) + return phonon + + +def _show_chars(chars): + for line in chars: + line_str = str(line.view(dtype="double").round(decimals=1)) + print(line_str.replace("[", "").replace("]", "")) + + +def _load_data(data_str): + data = np.loadtxt(StringIO(data_str)) + data = data.view(dtype="c%d" % (data.itemsize * 2)) + return data diff --git a/test/phonon/test_mesh.py b/test/phonon/test_mesh.py index ad6e1648..b0b726f9 100644 --- a/test/phonon/test_mesh.py +++ b/test/phonon/test_mesh.py @@ -1,55 +1,137 @@ +"""Tests for phonon calculation on sampling mesh.""" import numpy as np -from phonopy.phonon.mesh import Mesh freqs_full_fcsym_ref = [ - 0.000000, 0.000000, 0.000000, 4.616435, 4.616435, 4.616435, - 2.509780, 2.509780, 4.087812, 4.143926, 4.143926, 6.697105, - 2.106719, 2.106719, 4.571979, 4.798841, 4.798841, 5.116023, - 3.115897, 3.487080, 4.228067, 4.459883, 5.037473, 5.066083] + 0.000000, + 0.000000, + 0.000000, + 4.616435, + 4.616435, + 4.616435, + 2.509780, + 2.509780, + 4.087812, + 4.143926, + 4.143926, + 6.697105, + 2.106719, + 2.106719, + 4.571979, + 4.798841, + 4.798841, + 5.116023, + 3.115897, + 3.487080, + 4.228067, + 4.459883, + 5.037473, + 5.066083, +] freqs_nofcsym = [ - -0.037009, -0.037009, -0.037009, 4.608453, 4.608453, 4.608453, - 2.509883, 2.509883, 4.088001, 4.143404, 4.143404, 6.696706, - 2.107450, 2.107450, 4.572128, 4.799497, 4.799497, 5.116806, - 3.115923, 3.486963, 4.227909, 4.460058, 5.037201, 5.066048] + -0.037009, + -0.037009, + -0.037009, + 4.608453, + 4.608453, + 4.608453, + 2.509883, + 2.509883, + 4.088001, + 4.143404, + 4.143404, + 6.696706, + 2.107450, + 2.107450, + 4.572128, + 4.799497, + 4.799497, + 5.116806, + 3.115923, + 3.486963, + 4.227909, + 4.460058, + 5.037201, + 5.066048, +] freqs_compact_fcsym_ref = [ - 0.000000, 0.000000, 0.000000, 4.616435, 4.616435, 4.616435, - 2.509780, 2.509780, 4.087812, 4.143926, 4.143926, 6.697105, - 2.106719, 2.106719, 4.571979, 4.798841, 4.798841, 5.116023, - 3.115897, 3.487080, 4.228067, 4.459883, 5.037473, 5.066083] + 0.000000, + 0.000000, + 0.000000, + 4.616435, + 4.616435, + 4.616435, + 2.509780, + 2.509780, + 4.087812, + 4.143926, + 4.143926, + 6.697105, + 2.106719, + 2.106719, + 4.571979, + 4.798841, + 4.798841, + 5.116023, + 3.115897, + 3.487080, + 4.228067, + 4.459883, + 5.037473, + 5.066083, +] freqs_nonac_ref = [ - 0.000000, 0.000000, 0.000000, 4.616435, 4.616435, 4.616435, - 2.458402, 2.458402, 4.146058, 4.395223, 4.395223, 6.236554, - 2.106889, 2.106889, 4.572116, 4.798842, 4.798842, 5.508652, - 2.737708, 3.491448, 4.231340, 4.583972, 5.066096, 5.087983] + 0.000000, + 0.000000, + 0.000000, + 4.616435, + 4.616435, + 4.616435, + 2.458402, + 2.458402, + 4.146058, + 4.395223, + 4.395223, + 6.236554, + 2.106889, + 2.106889, + 4.572116, + 4.798842, + 4.798842, + 5.508652, + 2.737708, + 3.491448, + 4.231340, + 4.583972, + 5.066096, + 5.087983, +] def test_Mesh_nofcsym(ph_nacl_nofcsym): + """Test by NaCl without symmetrizing force constants.""" _test_IterMesh(ph_nacl_nofcsym, freqs_nofcsym) - _test_Mesh(ph_nacl_nofcsym) def test_Mesh_full_fcsym(ph_nacl): + """Test by NaCl with symmetrizing force constants.""" _test_IterMesh(ph_nacl, freqs_full_fcsym_ref) - _test_Mesh(ph_nacl) def test_Mesh_compact_fcsym(ph_nacl_compact_fcsym): + """Test by NaCl with symmetrizing force constants in compact format.""" _test_IterMesh(ph_nacl_compact_fcsym, freqs_compact_fcsym_ref) - _test_Mesh(ph_nacl_compact_fcsym) def test_Mesh_full_fcsym_nonac(ph_nacl_nonac): + """Test by NaCl without NAC.""" _test_IterMesh(ph_nacl_nonac, freqs_nonac_ref) - _test_Mesh(ph_nacl_nonac) def _test_IterMesh(ph_nacl, freqs_ref): - ph_nacl.init_mesh(mesh=[3, 3, 3], - with_eigenvectors=True, - use_iter_mesh=True) + ph_nacl.init_mesh(mesh=[3, 3, 3], with_eigenvectors=True, use_iter_mesh=True) freqs = [] eigvecs = [] for i, (f, e) in enumerate(ph_nacl.mesh): @@ -66,15 +148,3 @@ def _test_IterMesh(ph_nacl, freqs_ref): np.testing.assert_allclose(mesh_freqs, freqs) np.testing.assert_allclose(mesh_eigvecs, eigvecs) - - -def _test_Mesh(ph_nacl): - mesh_obj = Mesh(ph_nacl.dynamical_matrix, [10, 10, 10], - with_eigenvectors=True) - mesh_obj.run() - for i, x in enumerate(mesh_obj): - pass - for j, x in enumerate(mesh_obj): - pass - assert i == j - assert id(mesh_obj.dynamical_matrix) == id(mesh_obj.get_dynamical_matrix()) diff --git a/test/phonon/test_modulation.py b/test/phonon/test_modulation.py new file mode 100644 index 00000000..1c82afd5 --- /dev/null +++ b/test/phonon/test_modulation.py @@ -0,0 +1,46 @@ +"""Tests for Modulation.""" +from phonopy import Phonopy +from phonopy.structure.atoms import PhonopyAtoms + +lattice_NaCl222 = [ + [0.000000000000000, 5.690301476175671, 5.690301476175671], + [5.690301476175671, 0.000000000000000, 5.690301476175671], + [5.690301476175671, 5.690301476175671, 0.000000000000000], +] +positions_NaCl222 = [ + [0.99273744, 0.00726256, 0.00726256], + [0.49273744, 0.00726256, 0.00726256], + [0.00726256, 0.49273744, 0.99273744], + [0.50726256, 0.49273744, 0.99273744], + [0.00726256, 0.99273744, 0.49273744], + [0.50726256, 0.99273744, 0.49273744], + [0.99273744, 0.50726256, 0.50726256], + [0.49273744, 0.50726256, 0.50726256], + [0.24550088, 0.25449912, 0.25449912], + [0.74550088, 0.25449912, 0.25449912], + [0.25449912, 0.74550088, 0.24550088], + [0.75449912, 0.74550088, 0.24550088], + [0.25449912, 0.24550088, 0.74550088], + [0.75449912, 0.24550088, 0.74550088], + [0.24550088, 0.75449912, 0.75449912], + [0.74550088, 0.75449912, 0.75449912], +] +symbols_NaCl222 = ["Na"] * 8 + ["Cl"] * 8 +cell_NaCl222 = PhonopyAtoms( + cell=lattice_NaCl222, scaled_positions=positions_NaCl222, symbols=symbols_NaCl222 +) + + +def test_modulation(ph_nacl: Phonopy, helper_methods): + """Test to calculate modulation by NaCl.""" + ph = ph_nacl + ph.set_modulations([2, 2, 2], [[[0, 0.5, 0.5], 2, 2, 0]]) + cells = ph.get_modulated_supercells() + _show(cells) + helper_methods.compare_cells_with_order(cells[0], cell_NaCl222) + + +def _show(cells): + for cell in cells: + for p in cell.scaled_positions: + print("[%.8f, %.8f, %.8f]," % tuple(p)) diff --git a/test/phonon/test_moment.py b/test/phonon/test_moment.py index 2d842338..daa83965 100644 --- a/test/phonon/test_moment.py +++ b/test/phonon/test_moment.py @@ -1,16 +1,10 @@ -import unittest -try: - from StringIO import StringIO -except ImportError: - from io import StringIO +"""Tests for PhononMoment.""" +from io import StringIO + import numpy as np + from phonopy import Phonopy from phonopy.phonon.moment import PhononMoment -from phonopy.interface.vasp import read_vasp -from phonopy.file_IO import parse_FORCE_SETS, parse_BORN -import os - -data_dir = os.path.dirname(os.path.abspath(__file__)) result_full_range = """ 1.000000 1.000000 1.000000 @@ -22,79 +16,50 @@ result_full_range = """ """ -class TestMoment(unittest.TestCase): - def setUp(self): - self._cell = read_vasp(os.path.join(data_dir, "..", "POSCAR_NaCl")) +def test_moment(ph_nacl_nofcsym: Phonopy): + """Test PhononMoment.""" + phonon = ph_nacl_nofcsym + data = np.loadtxt(StringIO(result_full_range), dtype="double") + moment = phonon.run_mesh( + [13, 13, 13], with_eigenvectors=True, is_mesh_symmetry=False + ) + num_atom = len(phonon.primitive) + w = phonon.mesh.weights + f = phonon.mesh.frequencies + e = phonon.mesh.eigenvectors + vals = np.zeros((6, num_atom + 1), dtype="double") - def tearDown(self): - pass + moment = PhononMoment(f, w) + for i in range(3): + moment.run(order=i) + vals[i, 0] = moment.moment + assert np.abs(moment.moment - data[i, 0]) < 1e-5 - def test_moment(self): - data = np.loadtxt(StringIO(result_full_range), dtype='double') + moment = PhononMoment(f, w, eigenvectors=e) + for i in range(3): + moment.run(order=i) + moms = moment.moment + vals[i, 1:] = moms + assert (np.abs(moms - data[i, 1:]) < 1e-5).all() - phonon = self._get_phonon(self._cell) - moment = phonon.run_mesh([13, 13, 13], - with_eigenvectors=True, - is_mesh_symmetry=False) - num_atom = len(phonon.primitive) - q = phonon.mesh.qpoints - w = phonon.mesh.weights - f = phonon.mesh.frequencies - e = phonon.mesh.eigenvectors - vals = np.zeros((6, num_atom + 1), dtype='double') + moment = PhononMoment(f, w) + moment.set_frequency_range(freq_min=3, freq_max=4) + for i in range(3): + moment.run(order=i) + vals[i + 3, 0] = moment.moment + assert np.abs(moment.moment - data[i + 3, 0]) < 1e-5 - moment = PhononMoment(f, w) - for i in range(3): - moment.run(order=i) - vals[i, 0] = moment.get_moment() - self.assertTrue(np.abs(moment.get_moment() - data[i, 0]) < 1e-5) + moment = PhononMoment(f, w, eigenvectors=e) + moment.set_frequency_range(freq_min=3, freq_max=4) + for i in range(3): + moment.run(order=i) + moms = moment.moment + vals[i + 3, 1:] = moms + assert (np.abs(moms - data[i + 3, 1:]) < 1e-5).all() - moment = PhononMoment(f, w, eigenvectors=e) - for i in range(3): - moment.run(order=i) - moms = moment.get_moment() - vals[i, 1:] = moms - self.assertTrue((np.abs(moms - data[i, 1:]) < 1e-5).all()) - - moment = PhononMoment(f, w) - moment.set_frequency_range(freq_min=3, freq_max=4) - for i in range(3): - moment.run(order=i) - vals[i + 3, 0] = moment.get_moment() - self.assertTrue( - np.abs(moment.get_moment() - data[i + 3, 0]) < 1e-5) - - moment = PhononMoment(f, w, eigenvectors=e) - moment.set_frequency_range(freq_min=3, freq_max=4) - for i in range(3): - moment.run(order=i) - moms = moment.get_moment() - vals[i + 3, 1:] = moms - self.assertTrue((np.abs(moms - data[i + 3, 1:]) < 1e-5).all()) - - # self._show(vals) - - def _show(self, vals): - for v in vals: - print(("%9.6f " * len(v)) % tuple(v)) - - def _get_phonon(self, cell): - phonon = Phonopy(cell, - np.diag([2, 2, 2]), - primitive_matrix=[[0, 0.5, 0.5], - [0.5, 0, 0.5], - [0.5, 0.5, 0]]) - filename = os.path.join(data_dir, "..", "FORCE_SETS_NaCl") - force_sets = parse_FORCE_SETS(filename=filename) - phonon.dataset = force_sets - phonon.produce_force_constants() - filename_born = os.path.join(data_dir, "..", "BORN_NaCl") - nac_params = parse_BORN(phonon.primitive, filename=filename_born) - phonon.nac_params = nac_params - - return phonon + # self._show(vals) -if __name__ == '__main__': - suite = unittest.TestLoader().loadTestsFromTestCase(TestMoment) - unittest.TextTestRunner(verbosity=2).run(suite) +def _show(vals): + for v in vals: + print(("%9.6f " * len(v)) % tuple(v)) diff --git a/test/phonon/test_qpoints.py b/test/phonon/test_qpoints.py index 885f4c2e..708ed82f 100644 --- a/test/phonon/test_qpoints.py +++ b/test/phonon/test_qpoints.py @@ -1,50 +1,19 @@ -import unittest -import os +"""Tests for phonon calculation at specific q-points.""" import numpy as np + from phonopy import Phonopy -from phonopy.interface.vasp import read_vasp -from phonopy.file_IO import parse_FORCE_SETS, parse_BORN from phonopy.units import VaspToTHz -data_dir = os.path.dirname(os.path.abspath(__file__)) - -class TestQpoints(unittest.TestCase): - def setUp(self): - pass - - def tearDown(self): - pass - - def _get_phonon(self): - cell = read_vasp(os.path.join(data_dir, "..", "POSCAR_NaCl")) - phonon = Phonopy(cell, - np.diag([2, 2, 2]), - primitive_matrix=[[0, 0.5, 0.5], - [0.5, 0, 0.5], - [0.5, 0.5, 0]]) - filename = os.path.join(data_dir, "..", "FORCE_SETS_NaCl") - force_sets = parse_FORCE_SETS(filename=filename) - phonon.dataset = force_sets - phonon.produce_force_constants() - filename_born = os.path.join(data_dir, "..", "BORN_NaCl") - nac_params = parse_BORN(phonon.primitive, filename=filename_born) - phonon.nac_params = nac_params - return phonon - - def testQpoints(self): - phonon = self._get_phonon() - qpoints = [[0, 0, 0], [0, 0, 0.5]] - phonon.run_qpoints(qpoints, with_dynamical_matrices=True) - for i, q in enumerate(qpoints): - dm = phonon.qpoints.dynamical_matrices[i] - dm_eigs = np.linalg.eigvalsh(dm).real - eigs = phonon.qpoints.eigenvalues[i] - freqs = phonon.qpoints.frequencies[i] / VaspToTHz - np.testing.assert_allclose(dm_eigs, eigs) - np.testing.assert_allclose(freqs ** 2 * np.sign(freqs), eigs) - - -if __name__ == '__main__': - suite = unittest.TestLoader().loadTestsFromTestCase(TestQpoints) - unittest.TextTestRunner(verbosity=2).run(suite) +def testQpoints(ph_nacl_nofcsym: Phonopy): + """Test phonon calculation at specific q-points by NaCl.""" + phonon = ph_nacl_nofcsym + qpoints = [[0, 0, 0], [0, 0, 0.5]] + phonon.run_qpoints(qpoints, with_dynamical_matrices=True) + for i, q in enumerate(qpoints): + dm = phonon.qpoints.dynamical_matrices[i] + dm_eigs = np.linalg.eigvalsh(dm).real + eigs = phonon.qpoints.eigenvalues[i] + freqs = phonon.qpoints.frequencies[i] / VaspToTHz + np.testing.assert_allclose(dm_eigs, eigs) + np.testing.assert_allclose(freqs ** 2 * np.sign(freqs), eigs) diff --git a/test/phonon/test_random_displacements.py b/test/phonon/test_random_displacements.py index 892c484e..6f36a18d 100644 --- a/test/phonon/test_random_displacements.py +++ b/test/phonon/test_random_displacements.py @@ -1,128 +1,710 @@ +"""Tests for generation of random displacements at finite temperatures.""" import os + import numpy as np + from phonopy.phonon.random_displacements import RandomDisplacements current_dir = os.path.dirname(os.path.abspath(__file__)) randn_ii_TiPN3 = [ - -0.75205998, 0.27277617, 0.83138473, 0.34503635, -0.97548523, - 0.78267442, -0.60242826, -0.25536472, 0.90575698, 0.20660722, - 0.37338047, -0.23586957, -0.79314925, -0.05509304, -0.72695366, - -0.43095519, -0.22766689, -0.30966152, 1.58896690, -1.38804088, - 1.24741741, -0.91095314, 1.59402303, 0.34787412, -0.35344703, - -0.30253557, 1.59663041, 0.24723264, -0.95605159, 0.93430119, - 0.03101086, 0.82053802, -0.11366465, 1.89223040, -0.07915884, - 0.16342100, 0.33778021, 0.71913179, 0.20305406, 1.16636417, - -1.05671394, 0.64985711, 1.13683096, -0.09042930, -0.69500094, - -0.17883372, 1.23122338, 0.18391431, -2.68475189, 0.47078780, - -0.92502772, 0.27108019, -0.93544559, 0.48289366, 0.99005989, - -0.60780100, -0.17010333, -0.21495777, -0.42092361, -0.30136512] + -0.75205998, + 0.27277617, + 0.83138473, + 0.34503635, + -0.97548523, + 0.78267442, + -0.60242826, + -0.25536472, + 0.90575698, + 0.20660722, + 0.37338047, + -0.23586957, + -0.79314925, + -0.05509304, + -0.72695366, + -0.43095519, + -0.22766689, + -0.30966152, + 1.58896690, + -1.38804088, + 1.24741741, + -0.91095314, + 1.59402303, + 0.34787412, + -0.35344703, + -0.30253557, + 1.59663041, + 0.24723264, + -0.95605159, + 0.93430119, + 0.03101086, + 0.82053802, + -0.11366465, + 1.89223040, + -0.07915884, + 0.16342100, + 0.33778021, + 0.71913179, + 0.20305406, + 1.16636417, + -1.05671394, + 0.64985711, + 1.13683096, + -0.09042930, + -0.69500094, + -0.17883372, + 1.23122338, + 0.18391431, + -2.68475189, + 0.47078780, + -0.92502772, + 0.27108019, + -0.93544559, + 0.48289366, + 0.99005989, + -0.60780100, + -0.17010333, + -0.21495777, + -0.42092361, + -0.30136512, +] randn_ij_TiPN3 = [ - -0.06170102, -0.61992360, -0.15385570, 0.61595751, 1.74995758, - -0.01277410, 1.57894094, 0.02803090, 0.18967601, 0.58580242, - 0.94803810, -0.53533249, -0.55944620, -0.58923952, 1.00185600, - 0.10782162, 0.74801460, -0.93669240, 0.56579240, -0.44337235, - 0.40251768, 0.44409582, 0.27938228, 0.54620289, 0.15704113, - -1.15980182, 0.60455184, 1.52619073, -1.40402257, 0.12923401, - 0.15311305, 1.78486834, 0.94891279, 0.76584774, 0.31839150, - 0.96939954, -1.03083869, -1.51490811, -0.79035140, -1.43092023, - -1.01136020, 1.17697257, 2.19987314, 1.10584541, -0.79716970, - -0.33445035, 1.66966013, -0.29773735, -0.81565641, 0.06708510, - -0.21093234, 0.63910228, -0.33365209, -0.17910169, 0.84486735, - 0.73227838, -0.57086059, 0.04706162, -2.15314754, -1.12680838, - -0.52941257, -0.60067451, -1.57028855, 0.15149039, 2.03872260, - 0.36690557, 1.42465078, 2.12936953, 1.13876513, 2.63876826, - 0.77853690, -0.69479458, 0.17494312, -1.21956080, 0.24734145, - -0.70420130, -1.01762657, 1.69735535, 1.02293971, 0.33068771, - -1.18381693, -0.73911188, 0.88437257, -0.06829583, -0.45273303, - -1.17146102, -0.66878199, 0.21220457, -0.58618574, -2.17105050, - -0.48690853, 1.07327023, -1.76610782, -0.76953833, 1.42340199, - -0.65425765, 1.82247852, -1.01847797, 0.21697186, -1.41241488, - -0.02819111, 0.43165528, 1.56489757, -0.75862053, -0.89771539, - 1.08170070, -1.40722818, 1.10563205, 0.29128808, -2.34011892, - 0.03318174, 1.22442957, -0.70733216, -1.66160820, 0.46448168, - -0.08978977, -0.49194569, -1.06799459, -0.42687841, -1.15033246, - 0.39172712, -0.02453619, -0.71092205, -0.27827295, -0.74001233, - -1.42921413, -0.66637440, 0.36445006, 0.09197221, -0.26774866, - 0.19212148, -0.07196675, -0.50970485, -0.06048711, -0.43353398, - 0.38235511, 0.97993911, 1.17115844, -0.25580411, 0.69102351, - 0.31149217, 0.22494472, -0.31922476, 1.10494808, 0.92246173, - 0.92187124, -0.03082644, 0.19061205, 0.21873457, -0.23614598, - -0.57197880, -0.55070213, 1.05419500, -0.70516847, -0.73828818, - -2.17953225, 0.87760855, -0.41778020, 2.17132000, -0.66981628, - 0.94582619, 0.30568614, -0.00290777, -0.39489324, -0.53653039, - -0.29528960, -1.98492973, -0.42386292, -0.87808285, 0.84105616, - -0.51821701, 0.46532344, -1.00646306, 1.26105193, 0.35928298, - 0.15480106, 0.81593661, 0.18777615, -0.17189708, 0.11404128] + -0.06170102, + -0.61992360, + -0.15385570, + 0.61595751, + 1.74995758, + -0.01277410, + 1.57894094, + 0.02803090, + 0.18967601, + 0.58580242, + 0.94803810, + -0.53533249, + -0.55944620, + -0.58923952, + 1.00185600, + 0.10782162, + 0.74801460, + -0.93669240, + 0.56579240, + -0.44337235, + 0.40251768, + 0.44409582, + 0.27938228, + 0.54620289, + 0.15704113, + -1.15980182, + 0.60455184, + 1.52619073, + -1.40402257, + 0.12923401, + 0.15311305, + 1.78486834, + 0.94891279, + 0.76584774, + 0.31839150, + 0.96939954, + -1.03083869, + -1.51490811, + -0.79035140, + -1.43092023, + -1.01136020, + 1.17697257, + 2.19987314, + 1.10584541, + -0.79716970, + -0.33445035, + 1.66966013, + -0.29773735, + -0.81565641, + 0.06708510, + -0.21093234, + 0.63910228, + -0.33365209, + -0.17910169, + 0.84486735, + 0.73227838, + -0.57086059, + 0.04706162, + -2.15314754, + -1.12680838, + -0.52941257, + -0.60067451, + -1.57028855, + 0.15149039, + 2.03872260, + 0.36690557, + 1.42465078, + 2.12936953, + 1.13876513, + 2.63876826, + 0.77853690, + -0.69479458, + 0.17494312, + -1.21956080, + 0.24734145, + -0.70420130, + -1.01762657, + 1.69735535, + 1.02293971, + 0.33068771, + -1.18381693, + -0.73911188, + 0.88437257, + -0.06829583, + -0.45273303, + -1.17146102, + -0.66878199, + 0.21220457, + -0.58618574, + -2.17105050, + -0.48690853, + 1.07327023, + -1.76610782, + -0.76953833, + 1.42340199, + -0.65425765, + 1.82247852, + -1.01847797, + 0.21697186, + -1.41241488, + -0.02819111, + 0.43165528, + 1.56489757, + -0.75862053, + -0.89771539, + 1.08170070, + -1.40722818, + 1.10563205, + 0.29128808, + -2.34011892, + 0.03318174, + 1.22442957, + -0.70733216, + -1.66160820, + 0.46448168, + -0.08978977, + -0.49194569, + -1.06799459, + -0.42687841, + -1.15033246, + 0.39172712, + -0.02453619, + -0.71092205, + -0.27827295, + -0.74001233, + -1.42921413, + -0.66637440, + 0.36445006, + 0.09197221, + -0.26774866, + 0.19212148, + -0.07196675, + -0.50970485, + -0.06048711, + -0.43353398, + 0.38235511, + 0.97993911, + 1.17115844, + -0.25580411, + 0.69102351, + 0.31149217, + 0.22494472, + -0.31922476, + 1.10494808, + 0.92246173, + 0.92187124, + -0.03082644, + 0.19061205, + 0.21873457, + -0.23614598, + -0.57197880, + -0.55070213, + 1.05419500, + -0.70516847, + -0.73828818, + -2.17953225, + 0.87760855, + -0.41778020, + 2.17132000, + -0.66981628, + 0.94582619, + 0.30568614, + -0.00290777, + -0.39489324, + -0.53653039, + -0.29528960, + -1.98492973, + -0.42386292, + -0.87808285, + 0.84105616, + -0.51821701, + 0.46532344, + -1.00646306, + 1.26105193, + 0.35928298, + 0.15480106, + 0.81593661, + 0.18777615, + -0.17189708, + 0.11404128, +] disp_ref_TiPN3 = [ - 0.1618134, -0.0614143, 0.0210274, 0.0726223, 0.0325882, 0.0478187, - 0.0988512, -0.0519708, -0.0759353, 0.0134498, 0.1019672, -0.0161726, - -0.0349990, -0.0032618, 0.0049472, -0.0016998, 0.0877175, -0.0671919, - -0.1189687, -0.0306470, 0.0901558, -0.1230101, -0.1056568, 0.0658698, - 0.0167282, 0.0168195, 0.0637658, -0.0189956, 0.0396138, -0.0490587, - 0.0554470, 0.0679658, 0.0418343, -0.0208550, -0.0245474, -0.0442203, - 0.0377164, 0.0558982, -0.1068723, 0.0262384, -0.0866143, 0.0618299, - -0.0069328, -0.0077085, 0.0423974, 0.0966033, 0.0304852, -0.0193072, - 0.0454410, -0.0000874, -0.0822773, 0.0889690, -0.0092456, -0.0505241, - 0.0164528, 0.0367526, 0.1032214, -0.0139953, 0.0332637, -0.0355744, - -0.0285934, 0.0361651, 0.0580788, -0.0279109, 0.0788766, -0.0482856, - -0.0005008, -0.0205448, 0.0894570, -0.0080147, 0.0389441, -0.0480408, - -0.0545595, -0.0311157, 0.0272869, -0.0283823, 0.0497238, -0.0098941, - 0.0170338, -0.0176504, 0.0233931, -0.0922070, -0.0214924, 0.0530348, - -0.0810012, -0.0022118, -0.0893545, -0.0182495, -0.0738738, 0.0765532, - -0.0383897, -0.0492228, -0.0508230, -0.0285300, -0.0257752, 0.0496289, - -0.0181072, 0.0033779, -0.0564677, -0.0142723, -0.0523550, 0.0444132, - -0.0885254, -0.0405047, -0.0240664, -0.0796836, 0.0497994, 0.1500404, - 0.0702281, 0.0268927, 0.0532923, -0.0016054, -0.0102284, -0.0699401, - -0.0513170, -0.0902195, -0.0688610, 0.0505787, -0.0527843, -0.0368956, - 0.0320662, 0.0272937, -0.1042032, 0.0768927, 0.0596951, -0.0163141, - 0.0844153, -0.0244247, -0.0549370, -0.0614501, -0.0891216, -0.0114040, - -0.0077435, 0.1430504, 0.0008030, -0.0478228, 0.1327940, -0.0120928, - 0.0138161, 0.0325583, 0.0726303, -0.0577982, -0.0178575, 0.0590799, - -0.0167005, -0.0581823, 0.0490973, -0.1114379, -0.0711706, -0.0192567, - -0.1040579, -0.0987688, -0.0074678, -0.1291350, 0.0664635, -0.0007583, - 0.0136866, 0.0127900, -0.1447172, 0.0159992, 0.0742667, -0.0827642, - -0.0619132, -0.0640262, -0.0518244, 0.1624519, 0.0225123, -0.0042195, - 0.0598908, -0.0417625, -0.1999325, 0.0663072, 0.0085402, -0.0700757, - 0.0991456, 0.0539809, 0.1545221, 0.1336583, -0.0235658, -0.2064598, - -0.1142594, -0.0542608, -0.1011531, -0.1937924, -0.0129030, -0.1066291, - 0.0762996, 0.0448192, 0.1575854, -0.0130099, -0.0213280, -0.1098245, - -0.0442808, 0.0761112, 0.0873370, -0.1255166, -0.0327616, 0.0631406, - 0.0244151, 0.0933865, -0.0103704, -0.0500082, -0.1108138, 0.0471695, - -0.0640202, 0.0431027, -0.1355471, 0.0317649, -0.1556919, -0.0200289, - -0.0630049, -0.0157067, -0.0346294, 0.0962192, 0.0111355, -0.0167414, - -0.0262084, -0.0974471, 0.1875614, 0.0402915, 0.0088297, -0.0648625, - -0.0475399, -0.0384461, 0.2446050, -0.0515721, 0.0348452, -0.0456382, - 0.0253257, -0.0505731, 0.0246412, -0.0471122, -0.0212583, 0.0771720, - 0.1058798, 0.0065750, 0.0318078, 0.1027323, 0.0543087, 0.0294196] + 0.1618134, + -0.0614143, + 0.0210274, + 0.0726223, + 0.0325882, + 0.0478187, + 0.0988512, + -0.0519708, + -0.0759353, + 0.0134498, + 0.1019672, + -0.0161726, + -0.0349990, + -0.0032618, + 0.0049472, + -0.0016998, + 0.0877175, + -0.0671919, + -0.1189687, + -0.0306470, + 0.0901558, + -0.1230101, + -0.1056568, + 0.0658698, + 0.0167282, + 0.0168195, + 0.0637658, + -0.0189956, + 0.0396138, + -0.0490587, + 0.0554470, + 0.0679658, + 0.0418343, + -0.0208550, + -0.0245474, + -0.0442203, + 0.0377164, + 0.0558982, + -0.1068723, + 0.0262384, + -0.0866143, + 0.0618299, + -0.0069328, + -0.0077085, + 0.0423974, + 0.0966033, + 0.0304852, + -0.0193072, + 0.0454410, + -0.0000874, + -0.0822773, + 0.0889690, + -0.0092456, + -0.0505241, + 0.0164528, + 0.0367526, + 0.1032214, + -0.0139953, + 0.0332637, + -0.0355744, + -0.0285934, + 0.0361651, + 0.0580788, + -0.0279109, + 0.0788766, + -0.0482856, + -0.0005008, + -0.0205448, + 0.0894570, + -0.0080147, + 0.0389441, + -0.0480408, + -0.0545595, + -0.0311157, + 0.0272869, + -0.0283823, + 0.0497238, + -0.0098941, + 0.0170338, + -0.0176504, + 0.0233931, + -0.0922070, + -0.0214924, + 0.0530348, + -0.0810012, + -0.0022118, + -0.0893545, + -0.0182495, + -0.0738738, + 0.0765532, + -0.0383897, + -0.0492228, + -0.0508230, + -0.0285300, + -0.0257752, + 0.0496289, + -0.0181072, + 0.0033779, + -0.0564677, + -0.0142723, + -0.0523550, + 0.0444132, + -0.0885254, + -0.0405047, + -0.0240664, + -0.0796836, + 0.0497994, + 0.1500404, + 0.0702281, + 0.0268927, + 0.0532923, + -0.0016054, + -0.0102284, + -0.0699401, + -0.0513170, + -0.0902195, + -0.0688610, + 0.0505787, + -0.0527843, + -0.0368956, + 0.0320662, + 0.0272937, + -0.1042032, + 0.0768927, + 0.0596951, + -0.0163141, + 0.0844153, + -0.0244247, + -0.0549370, + -0.0614501, + -0.0891216, + -0.0114040, + -0.0077435, + 0.1430504, + 0.0008030, + -0.0478228, + 0.1327940, + -0.0120928, + 0.0138161, + 0.0325583, + 0.0726303, + -0.0577982, + -0.0178575, + 0.0590799, + -0.0167005, + -0.0581823, + 0.0490973, + -0.1114379, + -0.0711706, + -0.0192567, + -0.1040579, + -0.0987688, + -0.0074678, + -0.1291350, + 0.0664635, + -0.0007583, + 0.0136866, + 0.0127900, + -0.1447172, + 0.0159992, + 0.0742667, + -0.0827642, + -0.0619132, + -0.0640262, + -0.0518244, + 0.1624519, + 0.0225123, + -0.0042195, + 0.0598908, + -0.0417625, + -0.1999325, + 0.0663072, + 0.0085402, + -0.0700757, + 0.0991456, + 0.0539809, + 0.1545221, + 0.1336583, + -0.0235658, + -0.2064598, + -0.1142594, + -0.0542608, + -0.1011531, + -0.1937924, + -0.0129030, + -0.1066291, + 0.0762996, + 0.0448192, + 0.1575854, + -0.0130099, + -0.0213280, + -0.1098245, + -0.0442808, + 0.0761112, + 0.0873370, + -0.1255166, + -0.0327616, + 0.0631406, + 0.0244151, + 0.0933865, + -0.0103704, + -0.0500082, + -0.1108138, + 0.0471695, + -0.0640202, + 0.0431027, + -0.1355471, + 0.0317649, + -0.1556919, + -0.0200289, + -0.0630049, + -0.0157067, + -0.0346294, + 0.0962192, + 0.0111355, + -0.0167414, + -0.0262084, + -0.0974471, + 0.1875614, + 0.0402915, + 0.0088297, + -0.0648625, + -0.0475399, + -0.0384461, + 0.2446050, + -0.0515721, + 0.0348452, + -0.0456382, + 0.0253257, + -0.0505731, + 0.0246412, + -0.0471122, + -0.0212583, + 0.0771720, + 0.1058798, + 0.0065750, + 0.0318078, + 0.1027323, + 0.0543087, + 0.0294196, +] # This is just a record of the histgram of NaCl 2x2x2 calculation. # ph_nacl, number_of_snapshots=100000, temperature=500, nbins=101 disp_bins = np.linspace(0, 1, 101) -h_Na = [131, 884, 2439, 4680, 7670, 11344, 15492, 20375, 25447, 31250, - 36869, 42855, 49056, 54910, 60854, 66522, 72224, 77071, 81986, 86454, - 90295, 93479, 96001, 97900, 99001, 99978, 100033, 99898, 99001, 97994, - 95998, 93555, 90986, 87959, 85552, 81545, 77635, 74093, 69226, 65031, - 61404, 57073, 53036, 49600, 45360, 41963, 38282, 34505, 31644, 28668, - 25958, 23186, 20969, 18672, 16734, 14703, 12958, 11162, 10009, 8643, - 7596, 6604, 5821, 4872, 4199, 3644, 3089, 2707, 2200, 1932, - 1553, 1292, 1101, 929, 751, 623, 543, 424, 384, 303, - 244, 197, 146, 132, 92, 85, 65, 43, 50, 35, - 34, 18, 23, 13, 11, 12, 5, 11, 4, 3] -h_Cl = [178, 1347, 3693, 7469, 11766, 17497, 23524, 30447, 38050, 45919, - 53889, 62269, 70103, 77359, 84780, 92006, 97850, 103442, 108053, 111876, - 113442, 115291, 116398, 116577, 114803, 112641, 110651, 108045, 103658, 99194, - 95266, 89463, 85213, 78880, 73102, 68533, 62582, 57701, 52733, 47538, - 42725, 38592, 34362, 30343, 26928, 23748, 20681, 18026, 15670, 13572, - 11624, 10202, 8609, 7016, 6147, 5131, 4403, 3454, 3007, 2426, - 1927, 1661, 1284, 1031, 890, 702, 577, 448, 342, 264, - 222, 189, 147, 105, 65, 57, 38, 42, 31, 20, - 15, 18, 8, 5, 6, 2, 4, 2, 1, 0, - 2, 0, 1, 0, 0, 0, 0, 0, 0, 0] +h_Na = [ + 131, + 884, + 2439, + 4680, + 7670, + 11344, + 15492, + 20375, + 25447, + 31250, + 36869, + 42855, + 49056, + 54910, + 60854, + 66522, + 72224, + 77071, + 81986, + 86454, + 90295, + 93479, + 96001, + 97900, + 99001, + 99978, + 100033, + 99898, + 99001, + 97994, + 95998, + 93555, + 90986, + 87959, + 85552, + 81545, + 77635, + 74093, + 69226, + 65031, + 61404, + 57073, + 53036, + 49600, + 45360, + 41963, + 38282, + 34505, + 31644, + 28668, + 25958, + 23186, + 20969, + 18672, + 16734, + 14703, + 12958, + 11162, + 10009, + 8643, + 7596, + 6604, + 5821, + 4872, + 4199, + 3644, + 3089, + 2707, + 2200, + 1932, + 1553, + 1292, + 1101, + 929, + 751, + 623, + 543, + 424, + 384, + 303, + 244, + 197, + 146, + 132, + 92, + 85, + 65, + 43, + 50, + 35, + 34, + 18, + 23, + 13, + 11, + 12, + 5, + 11, + 4, + 3, +] +h_Cl = [ + 178, + 1347, + 3693, + 7469, + 11766, + 17497, + 23524, + 30447, + 38050, + 45919, + 53889, + 62269, + 70103, + 77359, + 84780, + 92006, + 97850, + 103442, + 108053, + 111876, + 113442, + 115291, + 116398, + 116577, + 114803, + 112641, + 110651, + 108045, + 103658, + 99194, + 95266, + 89463, + 85213, + 78880, + 73102, + 68533, + 62582, + 57701, + 52733, + 47538, + 42725, + 38592, + 34362, + 30343, + 26928, + 23748, + 20681, + 18026, + 15670, + 13572, + 11624, + 10202, + 8609, + 7016, + 6147, + 5131, + 4403, + 3454, + 3007, + 2426, + 1927, + 1661, + 1284, + 1031, + 890, + 702, + 577, + 448, + 342, + 264, + 222, + 189, + 147, + 105, + 65, + 57, + 38, + 42, + 31, + 20, + 15, + 18, + 8, + 5, + 6, + 2, + 4, + 2, + 1, + 0, + 2, + 0, + 1, + 0, + 0, + 0, + 0, + 0, + 0, + 0, +] def _test_random_displacements_NaCl(ph_nacl): - """Compare histgram of NaCl 2x2x2 displacements + """Compare histgram of NaCl 2x2x2 displacements. answer gives the highest histgram bins of two atoms. @@ -133,7 +715,7 @@ def _test_random_displacements_NaCl(ph_nacl): def _test_random_displacements_SnO2(ph_sno2): - """Compare histgram of SnO2 2x2x3 displacements + """Compare histgram of SnO2 2x2x3 displacements. answer gives the highest histgram bins of two atoms. @@ -174,7 +756,7 @@ def _generate_random_displacements(ph, d_max, nbins): def test_random_displacements_all_atoms_TiPN3(ph_tipn3): - """Test by fixed random numbers of np.random.normal + """Test by fixed random numbers of np.random.normal. randn_ii and randn_ij were created by @@ -188,11 +770,8 @@ def test_random_displacements_all_atoms_TiPN3(ph_tipn3): eigenvalues calculated on the fly are used. """ - ph = ph_tipn3 - rd = RandomDisplacements(ph.supercell, - ph.primitive, - ph.force_constants) + rd = RandomDisplacements(ph.supercell, ph.primitive, ph.force_constants) num_band = len(ph.primitive) * 3 N = len(ph.supercell) // len(ph.primitive) @@ -207,11 +786,12 @@ def test_random_displacements_all_atoms_TiPN3(ph_tipn3): eigvecs_ii = np.reshape( np.loadtxt(os.path.join(current_dir, "eigvecs_ii_TiPN3.txt")), - (N_ii, num_band, num_band)) + (N_ii, num_band, num_band), + ) eigvecs_ij = np.reshape( - np.loadtxt(os.path.join(current_dir, "eigvecs_ij_TiPN3.txt"), - dtype=complex), - (N_ij, num_band, num_band)) + np.loadtxt(os.path.join(current_dir, "eigvecs_ij_TiPN3.txt"), dtype=complex), + (N_ij, num_band, num_band), + ) rd._eigvecs_ii = eigvecs_ii rd._eigvecs_ij = eigvecs_ij rd.run(500, randn=(randn_ii, randn_ij)) @@ -223,8 +803,9 @@ def test_random_displacements_all_atoms_TiPN3(ph_tipn3): np.testing.assert_allclose(data, rd.u.ravel(), atol=1e-5) rd.run_d2f() - np.testing.assert_allclose(rd.force_constants, ph.force_constants, - atol=1e-5, rtol=1e-5) + np.testing.assert_allclose( + rd.force_constants, ph.force_constants, atol=1e-5, rtol=1e-5 + ) rd.run_correlation_matrix(500) shape = (len(ph.supercell) * 3, len(ph.supercell) * 3) @@ -236,8 +817,7 @@ def test_random_displacements_all_atoms_TiPN3(ph_tipn3): uu_inv_bare = np.linalg.pinv(uu_bare) _uu_inv = _mass_sand(uu_inv_bare, sqrt_masses) - np.testing.assert_allclose(_uu_inv, uu_inv, - atol=1e-5, rtol=1e-5) + np.testing.assert_allclose(_uu_inv, uu_inv, atol=1e-5, rtol=1e-5) def _mass_sand(matrix, mass): diff --git a/test/phonon/test_tetrahedron_mesh.py b/test/phonon/test_tetrahedron_mesh.py index 670f8a8f..5d944ea2 100644 --- a/test/phonon/test_tetrahedron_mesh.py +++ b/test/phonon/test_tetrahedron_mesh.py @@ -1,14 +1,13 @@ -import unittest -try: - from StringIO import StringIO -except ImportError: - from io import StringIO -import numpy as np -from phonopy import Phonopy -from phonopy.interface.vasp import read_vasp -from phonopy.file_IO import parse_FORCE_SETS -from phonopy.phonon.tetrahedron_mesh import TetrahedronMesh +"""Tests for TetrahedronMesh.""" import os +from io import StringIO + +import numpy as np + +from phonopy import Phonopy +from phonopy.file_IO import parse_FORCE_SETS +from phonopy.interface.vasp import read_vasp +from phonopy.phonon.tetrahedron_mesh import TetrahedronMesh data_dir = os.path.dirname(os.path.abspath(__file__)) @@ -25,12 +24,9 @@ dos_str = """-0.672024 0.000000 0.029844 0.005522 0.731712 0.029450 1.433580 0.1 def test_Amm2(): + """Test of DOS calculation using TetrahedronMesh for Amm2 crystal.""" data = np.loadtxt(StringIO(dos_str)) - phonon = _get_phonon("Amm2", - [3, 2, 2], - [[1, 0, 0], - [0, 0.5, -0.5], - [0, 0.5, 0.5]]) + phonon = _get_phonon("Amm2", [3, 2, 2], [[1, 0, 0], [0, 0.5, -0.5], [0, 0.5, 0.5]]) mesh = [11, 11, 11] primitive = phonon.primitive phonon.run_mesh([11, 11, 11]) @@ -39,13 +35,15 @@ def test_Amm2(): grid_address = phonon.mesh.grid_address ir_grid_points = phonon.mesh.ir_grid_points grid_mapping_table = phonon.mesh.grid_mapping_table - thm = TetrahedronMesh(primitive, - frequencies, - mesh, - np.array(grid_address, dtype='int_'), - np.array(grid_mapping_table, dtype='int_'), - ir_grid_points) - thm.set(value='I', division_number=40) + thm = TetrahedronMesh( + primitive, + frequencies, + mesh, + np.array(grid_address, dtype="int_"), + np.array(grid_mapping_table, dtype="int_"), + ir_grid_points, + ) + thm.set(value="I", division_number=40) freq_points = thm.get_frequency_points() dos = np.zeros_like(freq_points) @@ -67,11 +65,10 @@ def _show(freq_points, dos): def _get_phonon(spgtype, dim, pmat): cell = read_vasp(os.path.join(data_dir, "POSCAR_%s" % spgtype)) - phonon = Phonopy(cell, - np.diag(dim), - primitive_matrix=pmat) + phonon = Phonopy(cell, np.diag(dim), primitive_matrix=pmat) force_sets = parse_FORCE_SETS( - filename=os.path.join(data_dir, "FORCE_SETS_%s" % spgtype)) + filename=os.path.join(data_dir, "FORCE_SETS_%s" % spgtype) + ) phonon.dataset = force_sets phonon.produce_force_constants() return phonon diff --git a/test/phonon/test_thermal_displacement.py b/test/phonon/test_thermal_displacement.py index 45ea3da2..68fe75f8 100644 --- a/test/phonon/test_thermal_displacement.py +++ b/test/phonon/test_thermal_displacement.py @@ -1,69 +1,83 @@ +"""Tests for thermal displacement calculations.""" import numpy as np -temps = [0.000000, 100.000000, 200.000000, 300.000000, 400.000000, 500.000000, - 600.000000, 700.000000, 800.000000, 900.000000] -td_ref = np.array([ - [0.00571624, 0.00571624, 0.00571624, 0.00403776, 0.00403776, 0.00403776], - [0.00877353, 0.00877353, 0.00877353, 0.00654962, 0.00654962, 0.00654962], - [0.01513305, 0.01513305, 0.01513305, 0.01151749, 0.01151749, 0.01151749], - [0.02198817, 0.02198817, 0.02198817, 0.01681392, 0.01681392, 0.01681392], - [0.02898107, 0.02898107, 0.02898107, 0.02220032, 0.02220032, 0.02220032], - [0.03603064, 0.03603064, 0.03603064, 0.02762357, 0.02762357, 0.02762357], - [0.04310888, 0.04310888, 0.04310888, 0.03306543, 0.03306543, 0.03306543], - [0.05020359, 0.05020359, 0.05020359, 0.03851798, 0.03851798, 0.03851798], - [0.05730864, 0.05730864, 0.05730864, 0.04397723, 0.04397723, 0.04397723], - [0.06442059, 0.06442059, 0.06442059, 0.04944096, 0.04944096, 0.04944096]]) +temps = [ + 0.000000, + 100.000000, + 200.000000, + 300.000000, + 400.000000, + 500.000000, + 600.000000, + 700.000000, + 800.000000, + 900.000000, +] +td_ref = np.array( + [ + [0.00571624, 0.00571624, 0.00571624, 0.00403776, 0.00403776, 0.00403776], + [0.00877353, 0.00877353, 0.00877353, 0.00654962, 0.00654962, 0.00654962], + [0.01513305, 0.01513305, 0.01513305, 0.01151749, 0.01151749, 0.01151749], + [0.02198817, 0.02198817, 0.02198817, 0.01681392, 0.01681392, 0.01681392], + [0.02898107, 0.02898107, 0.02898107, 0.02220032, 0.02220032, 0.02220032], + [0.03603064, 0.03603064, 0.03603064, 0.02762357, 0.02762357, 0.02762357], + [0.04310888, 0.04310888, 0.04310888, 0.03306543, 0.03306543, 0.03306543], + [0.05020359, 0.05020359, 0.05020359, 0.03851798, 0.03851798, 0.03851798], + [0.05730864, 0.05730864, 0.05730864, 0.04397723, 0.04397723, 0.04397723], + [0.06442059, 0.06442059, 0.06442059, 0.04944096, 0.04944096, 0.04944096], + ] +) -tdm_ref = np.array([ - [0.00334373, 0.00137025, -0.00000000], - [0.00137025, 0.00334373, -0.00000000], - [-0.00000000, -0.00000000, 0.00237467], - [0.00334373, 0.00137025, -0.00000000], - [0.00137025, 0.00334373, -0.00000000], - [-0.00000000, -0.00000000, 0.00237467], - [0.00334373, -0.00137025, -0.00000000], - [-0.00137025, 0.00334373, -0.00000000], - [-0.00000000, -0.00000000, 0.00237467], - [0.00334373, -0.00137025, -0.00000000], - [-0.00137025, 0.00334373, -0.00000000], - [-0.00000000, -0.00000000, 0.00237467], - [0.00093643, 0.00007622, -0.00000000], - [0.00007622, 0.00093643, -0.00000000], - [-0.00000000, -0.00000000, 0.00075837], - [0.00093643, -0.00007622, -0.00000000], - [-0.00007622, 0.00093643, -0.00000000], - [-0.00000000, -0.00000000, 0.00075837], - [0.01070050, 0.00604871, -0.00000000], - [0.00604871, 0.01070050, -0.00000000], - [-0.00000000, -0.00000000, 0.00584587], - [0.01070050, 0.00604871, -0.00000000], - [0.00604871, 0.01070050, -0.00000000], - [-0.00000000, -0.00000000, 0.00584587], - [0.01070050, -0.00604871, -0.00000000], - [-0.00604871, 0.01070050, -0.00000000], - [-0.00000000, -0.00000000, 0.00584587], - [0.01070050, -0.00604871, -0.00000000], - [-0.00604871, 0.01070050, -0.00000000], - [-0.00000000, -0.00000000, 0.00584587], - [0.00530410, 0.00071531, -0.00000000], - [0.00071531, 0.00530410, -0.00000000], - [-0.00000000, -0.00000000, 0.00378992], - [0.00530411, -0.00071531, -0.00000000], - [-0.00071531, 0.00530411, -0.00000000], - [-0.00000000, -0.00000000, 0.00378992]]) +tdm_ref = np.array( + [ + [0.00334373, 0.00137025, -0.00000000], + [0.00137025, 0.00334373, -0.00000000], + [-0.00000000, -0.00000000, 0.00237467], + [0.00334373, 0.00137025, -0.00000000], + [0.00137025, 0.00334373, -0.00000000], + [-0.00000000, -0.00000000, 0.00237467], + [0.00334373, -0.00137025, -0.00000000], + [-0.00137025, 0.00334373, -0.00000000], + [-0.00000000, -0.00000000, 0.00237467], + [0.00334373, -0.00137025, -0.00000000], + [-0.00137025, 0.00334373, -0.00000000], + [-0.00000000, -0.00000000, 0.00237467], + [0.00093643, 0.00007622, -0.00000000], + [0.00007622, 0.00093643, -0.00000000], + [-0.00000000, -0.00000000, 0.00075837], + [0.00093643, -0.00007622, -0.00000000], + [-0.00007622, 0.00093643, -0.00000000], + [-0.00000000, -0.00000000, 0.00075837], + [0.01070050, 0.00604871, -0.00000000], + [0.00604871, 0.01070050, -0.00000000], + [-0.00000000, -0.00000000, 0.00584587], + [0.01070050, 0.00604871, -0.00000000], + [0.00604871, 0.01070050, -0.00000000], + [-0.00000000, -0.00000000, 0.00584587], + [0.01070050, -0.00604871, -0.00000000], + [-0.00604871, 0.01070050, -0.00000000], + [-0.00000000, -0.00000000, 0.00584587], + [0.01070050, -0.00604871, -0.00000000], + [-0.00604871, 0.01070050, -0.00000000], + [-0.00000000, -0.00000000, 0.00584587], + [0.00530410, 0.00071531, -0.00000000], + [0.00071531, 0.00530410, -0.00000000], + [-0.00000000, -0.00000000, 0.00378992], + [0.00530411, -0.00071531, -0.00000000], + [-0.00071531, 0.00530411, -0.00000000], + [-0.00000000, -0.00000000, 0.00378992], + ] +) def test_ThermalDisplacements(ph_nacl): - ph_nacl.init_mesh([5, 5, 5], - with_eigenvectors=True, - is_mesh_symmetry=False, - use_iter_mesh=True) + """Test for ThermalDisplacements.""" + ph_nacl.init_mesh( + [5, 5, 5], with_eigenvectors=True, is_mesh_symmetry=False, use_iter_mesh=True + ) # t_min, t_max, t_step - ph_nacl.run_thermal_displacements(t_min=0, - t_max=901, - t_step=100, - freq_min=1e-2) + ph_nacl.run_thermal_displacements(t_min=0, t_max=901, t_step=100, freq_min=1e-2) # for td_t in td.thermal_displacements: # print(", ".join(["%10.8f" % x for x in td_t])) td = ph_nacl.thermal_displacements @@ -71,31 +85,28 @@ def test_ThermalDisplacements(ph_nacl): # temperatures temperatures = [0, 100, 200, 300, 400, 500, 600, 700, 800, 900] - ph_nacl.run_thermal_displacements(temperatures=temperatures, - freq_min=1e-2) + ph_nacl.run_thermal_displacements(temperatures=temperatures, freq_min=1e-2) td = ph_nacl.thermal_displacements np.testing.assert_allclose(td_ref, td.thermal_displacements, atol=1e-5) # direction - ph_nacl.run_thermal_displacements(temperatures=temperatures, - direction=[1, 0, 0], - freq_min=1e-2) + ph_nacl.run_thermal_displacements( + temperatures=temperatures, direction=[1, 0, 0], freq_min=1e-2 + ) td = ph_nacl.thermal_displacements - np.testing.assert_allclose(td_ref[:, [0, 3]], td.thermal_displacements, - atol=1e-5) + np.testing.assert_allclose(td_ref[:, [0, 3]], td.thermal_displacements, atol=1e-5) def test_ThermalDisplacementMatrices(ph_sno2): - ph_sno2.init_mesh([5, 5, 5], - with_eigenvectors=True, - is_mesh_symmetry=False, - use_iter_mesh=True) + """Test for ThermalDisplacementMatrices.""" + ph_sno2.init_mesh( + [5, 5, 5], with_eigenvectors=True, is_mesh_symmetry=False, use_iter_mesh=True + ) # t_min, t_max, t_step temperatures = [0, 500] - ph_sno2.run_thermal_displacement_matrices(t_min=0, - t_max=501, - t_step=500, - freq_min=1e-2) + ph_sno2.run_thermal_displacement_matrices( + t_min=0, t_max=501, t_step=500, freq_min=1e-2 + ) tdm = ph_sno2.thermal_displacement_matrices mat = tdm.thermal_displacement_matrices # for v in mat.reshape(-1, 3): @@ -104,8 +115,7 @@ def test_ThermalDisplacementMatrices(ph_sno2): # temperatures temperatures = [0, 500] - ph_sno2.run_thermal_displacement_matrices(temperatures=temperatures, - freq_min=1e-2) + ph_sno2.run_thermal_displacement_matrices(temperatures=temperatures, freq_min=1e-2) tdm = ph_sno2.thermal_displacement_matrices mat = tdm.thermal_displacement_matrices np.testing.assert_allclose(tdm_ref, mat.reshape(-1, 3), atol=1e-5) diff --git a/test/phonon/test_thermal_properties.py b/test/phonon/test_thermal_properties.py index a9c3e8cf..a9820db7 100644 --- a/test/phonon/test_thermal_properties.py +++ b/test/phonon/test_thermal_properties.py @@ -1,27 +1,68 @@ +"""Tests for thermal property calculation.""" import numpy as np -temps = [0.000000, 100.000000, 200.000000, 300.000000, 400.000000, 500.000000, - 600.000000, 700.000000, 800.000000, 900.000000] -fes = [4.856522, 3.916257, -0.275662, -6.808753, -14.961276, - -24.341220, -34.707527, -45.897738, -57.795132, -70.311860] -entropies = [0.000000, 26.327525, 55.256537, 74.268068, 88.155267, - 99.052543, 108.007856, 115.604464, 122.198503, 128.022838] -cvs = [0.000000, 36.207244, 45.673361, 47.838756, 48.634184, 49.009290, - 49.214930, 49.339570, 49.420727, 49.476488] +temps = [ + 0.000000, + 100.000000, + 200.000000, + 300.000000, + 400.000000, + 500.000000, + 600.000000, + 700.000000, + 800.000000, + 900.000000, +] +fes = [ + 4.856522, + 3.916257, + -0.275662, + -6.808753, + -14.961276, + -24.341220, + -34.707527, + -45.897738, + -57.795132, + -70.311860, +] +entropies = [ + 0.000000, + 26.327525, + 55.256537, + 74.268068, + 88.155267, + 99.052543, + 108.007856, + 115.604464, + 122.198503, + 128.022838, +] +cvs = [ + 0.000000, + 36.207244, + 45.673361, + 47.838756, + 48.634184, + 49.009290, + 49.214930, + 49.339570, + 49.420727, + 49.476488, +] def test_thermal_properties(ph_nacl): + """Test thermal property calculation with t_step and t_max parameters.""" ph_nacl.run_mesh([5, 5, 5]) - ph_nacl.run_thermal_properties(t_step=100, t_max=900, - cutoff_frequency=1e-5) + ph_nacl.run_thermal_properties(t_step=100, t_max=900, cutoff_frequency=1e-5) _test_thermal_properties(ph_nacl) def test_thermal_properties_at_temperatues(ph_nacl): + """Test thermal property calculation with temperatures parameter.""" ph_nacl.run_mesh([5, 5, 5]) temperatures = [0, 100, 200, 300, 400, 500, 600, 700, 800, 900] - ph_nacl.run_thermal_properties(temperatures=temperatures, - cutoff_frequency=1e-5) + ph_nacl.run_thermal_properties(temperatures=temperatures, cutoff_frequency=1e-5) _test_thermal_properties(ph_nacl) @@ -33,7 +74,6 @@ def _test_thermal_properties(ph): for i in range(2): if i == 1: - tp.run(lang='py') - for vals_ref, vals in zip( - (temps, fes, entropies, cvs), tp.thermal_properties): + tp.run(lang="py") + for vals_ref, vals in zip((temps, fes, entropies, cvs), tp.thermal_properties): np.testing.assert_allclose(vals_ref, vals, atol=1e-5) diff --git a/test/phonopy_params_NaCl-0.995.yaml.xz b/test/phonopy_params_NaCl-0.995.yaml.xz new file mode 100644 index 00000000..d0de2513 Binary files /dev/null and b/test/phonopy_params_NaCl-0.995.yaml.xz differ diff --git a/test/phonopy_params_NaCl-1.00.yaml.xz b/test/phonopy_params_NaCl-1.00.yaml.xz new file mode 100644 index 00000000..20e488b0 Binary files /dev/null and b/test/phonopy_params_NaCl-1.00.yaml.xz differ diff --git a/test/phonopy_params_NaCl-1.005.yaml.xz b/test/phonopy_params_NaCl-1.005.yaml.xz new file mode 100644 index 00000000..d192a3fa Binary files /dev/null and b/test/phonopy_params_NaCl-1.005.yaml.xz differ diff --git a/test/qha/test_QHA.py b/test/qha/test_QHA.py new file mode 100644 index 00000000..89e478d3 --- /dev/null +++ b/test/qha/test_QHA.py @@ -0,0 +1,224 @@ +"""Tests for QHA calculations.""" +import os + +import numpy as np + +from phonopy import PhonopyQHA + +current_dir = os.path.dirname(os.path.abspath(__file__)) + +ev_vs_v = np.array( + [ + [140.030000, -42.132246], + [144.500000, -42.600974], + [149.060000, -42.949142], + [153.720000, -43.188162], + [158.470000, -43.326751], + [163.320000, -43.375124], + [168.270000, -43.339884], + [173.320000, -43.230619], + [178.470000, -43.054343], + [183.720000, -42.817825], + [189.070000, -42.527932], + ] +) +temperatures = np.arange(0, 2101, 10) +tprop_file = os.path.join(current_dir, "tprop.dat") +cv, entropy, fe_phonon = np.loadtxt(tprop_file).reshape(3, 211, 11) + +thermal_expansion = np.array( + [ + 0.0, + -0.6332219, + 5.6139850, + 9.6750859, + 11.8141234, + 13.0844083, + 13.9458837, + 14.5977009, + 15.1336183, + 15.6020829, + 16.0296249, + ] +) +helmholtz_volume = np.array( + [ + -41.5839894, + -41.6004724, + -41.6770546, + -41.8127769, + -42.0001647, + -42.2311973, + -42.4992712, + -42.7992502, + -43.1271352, + -43.4797635, + -43.8545876, + ] +) +volume_temperature = np.array( + [ + 164.4548783, + 164.4442152, + 164.4847063, + 164.6142652, + 164.7929816, + 164.9990617, + 165.2226063, + 165.4587889, + 165.7050586, + 165.9599810, + 166.2227137, + ] +) +gibbs_temperature = np.array( + [ + -42.8932829, + -42.9039937, + -42.9721912, + -43.1059496, + -43.2954558, + -43.5308843, + -43.8047360, + -44.1114190, + -44.4466860, + -44.8072307, + -45.1904183, + ] +) +bulkmodulus_temperature = np.array( + [ + 87.4121501, + 87.2126795, + 86.5084539, + 85.5863262, + 84.5997708, + 83.5933127, + 82.5823028, + 81.5733203, + 80.5697051, + 79.5733964, + 78.5856509, + ] +) +cp_temperature = np.array( + [ + 0.0000000, + 61.6615825, + 128.3828570, + 161.0031288, + 176.4325115, + 184.6087521, + 189.4345190, + 192.5460752, + 194.6985008, + 196.2812400, + 197.5052927, + ] +) +cp_temperature_polyfit = np.array( + [ + 0.0000000, + 61.7161021, + 128.3966796, + 160.9982814, + 176.4240892, + 184.6003622, + 189.4249754, + 192.5323933, + 194.6826330, + 196.2629828, + 197.4862251, + ] +) +gruneisen_temperature = np.array( + [ + 0.0000000, + -0.0886154, + 0.3748304, + 0.5106203, + 0.5637079, + 0.5910095, + 0.6080069, + 0.6201481, + 0.6297201, + 0.6378298, + 0.6450508, + ] +) + + +def test_QHA_Si(): + """Test of QHA calculation by Si.""" + indices = list(range(11)) + phonopy_qha = PhonopyQHA( + volumes=ev_vs_v[indices, 0], + electronic_energies=ev_vs_v[indices, 1], + eos="vinet", + temperatures=temperatures, + free_energy=fe_phonon[:, indices], + cv=cv[:, indices], + entropy=entropy[:, indices], + t_max=1000, + verbose=True, + ) + t_indices = list(range(0, 101, 10)) + + # Bulk modulus without phonon + np.testing.assert_almost_equal(phonopy_qha.bulk_modulus, 0.5559133052877888) + + # Thermal expansion + np.testing.assert_allclose( + [phonopy_qha.thermal_expansion[i] for i in t_indices], + thermal_expansion * 1e-6, + atol=1e-5, + ) + + # Helmholtz free energies vs volumes + np.testing.assert_allclose( + phonopy_qha.helmholtz_volume[t_indices, 0], helmholtz_volume, atol=1e-5 + ) + + # Volume vs temperature + np.testing.assert_allclose( + phonopy_qha.volume_temperature[t_indices], volume_temperature, atol=1e-5 + ) + + # Volume vs temperature + np.testing.assert_allclose( + phonopy_qha.gibbs_temperature[t_indices], gibbs_temperature, atol=1e-5 + ) + + # Bulk modulus vs temperature + np.testing.assert_allclose( + phonopy_qha.bulk_modulus_temperature[t_indices], + bulkmodulus_temperature, + atol=1e-5, + ) + + # Cp vs temperature by numerical second derivative + np.testing.assert_allclose( + np.array(phonopy_qha.heat_capacity_P_numerical)[t_indices], + cp_temperature, + atol=0.01, + ) + + # Cp vs temperature by polynomial fittings of Cv and S + np.testing.assert_allclose( + np.array(phonopy_qha.heat_capacity_P_polyfit)[t_indices], + cp_temperature_polyfit, + atol=1e-5, + ) + + # Gruneisen parameters vs temperature + np.testing.assert_allclose( + np.array(phonopy_qha.gruneisen_temperature)[t_indices], + gruneisen_temperature, + atol=1e-5, + ) + + +def _print_values(values): + print("%.7f," % values[0]) + for line in np.reshape(values[1:], (-1, 5)): + print("".join(["%.7f, " % v for v in line])) diff --git a/test/qha/test_QHA_Si.py b/test/qha/test_QHA_Si.py deleted file mode 100644 index 89f5a924..00000000 --- a/test/qha/test_QHA_Si.py +++ /dev/null @@ -1,124 +0,0 @@ -import os -import numpy as np -from phonopy import PhonopyQHA - -current_dir = os.path.dirname(os.path.abspath(__file__)) - -ev_vs_v = np.array([[140.030000, -42.132246], - [144.500000, -42.600974], - [149.060000, -42.949142], - [153.720000, -43.188162], - [158.470000, -43.326751], - [163.320000, -43.375124], - [168.270000, -43.339884], - [173.320000, -43.230619], - [178.470000, -43.054343], - [183.720000, -42.817825], - [189.070000, -42.527932]]) -temperatures = np.arange(0, 2101, 10) -tprop_file = os.path.join(current_dir, "tprop.dat") -cv, entropy, fe_phonon = np.loadtxt(tprop_file).reshape(3, 211, 11) - -thermal_expansion = np.array([ - 0.0, -0.6332219, 5.6139850, 9.6750859, 11.8141234, 13.0844083, - 13.9458837, 14.5977009, 15.1336183, 15.6020829, 16.0296249]) -helmholtz_volume = np.array([ - -41.5839894, - -41.6004724, -41.6770546, -41.8127769, -42.0001647, -42.2311973, - -42.4992712, -42.7992502, -43.1271352, -43.4797635, -43.8545876]) -volume_temperature = np.array([ - 164.4548783, - 164.4442152, 164.4847063, 164.6142652, 164.7929816, 164.9990617, - 165.2226063, 165.4587889, 165.7050586, 165.9599810, 166.2227137]) -gibbs_temperature = np.array([ - -42.8932829, - -42.9039937, -42.9721912, -43.1059496, -43.2954558, -43.5308843, - -43.8047360, -44.1114190, -44.4466860, -44.8072307, -45.1904183]) -bulkmodulus_temperature = np.array([ - 87.4121501, - 87.2126795, 86.5084539, 85.5863262, 84.5997708, 83.5933127, - 82.5823028, 81.5733203, 80.5697051, 79.5733964, 78.5856509]) -cp_temperature = np.array([ - 0.0000000, - 61.6615825, 128.3828570, 161.0031288, 176.4325115, 184.6087521, - 189.4345190, 192.5460752, 194.6985008, 196.2812400, 197.5052927]) -cp_temperature_polyfit = np.array([ - 0.0000000, - 61.7161021, 128.3966796, 160.9982814, 176.4240892, 184.6003622, - 189.4249754, 192.5323933, 194.6826330, 196.2629828, 197.4862251]) -gruneisen_temperature = np.array([ - 0.0000000, - -0.0886154, 0.3748304, 0.5106203, 0.5637079, 0.5910095, - 0.6080069, 0.6201481, 0.6297201, 0.6378298, 0.6450508]) - - -def test_QHA_Si(): - indices = list(range(11)) - phonopy_qha = PhonopyQHA(volumes=ev_vs_v[indices, 0], - electronic_energies=ev_vs_v[indices, 1], - eos="vinet", - temperatures=temperatures, - free_energy=fe_phonon[:, indices], - cv=cv[:, indices], - entropy=entropy[:, indices], - t_max=1000, - verbose=True) - t_indices = list(range(0, 101, 10)) - - # Bulk modulus without phonon - np.testing.assert_almost_equal(phonopy_qha.bulk_modulus, - 0.5559133052877888) - - # Thermal expansion - np.testing.assert_allclose( - [phonopy_qha.thermal_expansion[i] for i in t_indices], - thermal_expansion * 1e-6, - atol=1e-5) - - # Helmholtz free energies vs volumes - np.testing.assert_allclose( - phonopy_qha.helmholtz_volume[t_indices, 0], - helmholtz_volume, - atol=1e-5) - - # Volume vs temperature - np.testing.assert_allclose( - phonopy_qha.volume_temperature[t_indices], - volume_temperature, - atol=1e-5) - - # Volume vs temperature - np.testing.assert_allclose( - phonopy_qha.gibbs_temperature[t_indices], - gibbs_temperature, - atol=1e-5) - - # Bulk modulus vs temperature - np.testing.assert_allclose( - phonopy_qha.bulk_modulus_temperature[t_indices], - bulkmodulus_temperature, - atol=1e-5) - - # Cp vs temperature by numerical second derivative - np.testing.assert_allclose( - np.array(phonopy_qha.heat_capacity_P_numerical)[t_indices], - cp_temperature, - atol=0.01) - - # Cp vs temperature by polynomial fittings of Cv and S - np.testing.assert_allclose( - np.array(phonopy_qha.heat_capacity_P_polyfit)[t_indices], - cp_temperature_polyfit, - atol=1e-5) - - # Gruneisen parameters vs temperature - np.testing.assert_allclose( - np.array(phonopy_qha.gruneisen_temperature)[t_indices], - gruneisen_temperature, - atol=1e-5) - - -def print_values(values): - print("%.7f," % values[0]) - for line in np.reshape(values[1:], (-1, 5)): - print("".join(["%.7f, " % v for v in line])) diff --git a/test/qha/test_electron.py b/test/qha/test_electron.py index 07fffca3..46d62329 100644 --- a/test/qha/test_electron.py +++ b/test/qha/test_electron.py @@ -1,4 +1,6 @@ +"""Tests of electronic free energy calculations.""" import numpy as np + from phonopy.qha.electron import ElectronFreeEnergy, get_free_energy_at_T eigvals_Al = """ -3.1277 20.6836 20.6836 20.6836 22.1491 22.1491 22.1491 24.4979 27.5181 27.5181 30.3260 32.6840 @@ -76,7 +78,7 @@ eigvals_Al = """ -3.1277 20.6836 20.6836 20.6836 22.1491 22.1491 22.1491 def test_Al(): - """ElectronFreeEnergy for Aluminium + """Test of ElectronFreeEnergy by Aluminium. VASP 5.4.4 was run with following setting parameters. @@ -123,15 +125,84 @@ def test_Al(): PAW_PBE Al 04Jan2001 """ - weights = np.array( - [1, 8, 8, 8, 8, 8, 4, 6, 24, 24, 24, 24, 24, 24, 24, 24, 24, 12, - 6, 24, 24, 24, 24, 24, 24, 24, 12, 6, 24, 24, 24, 24, 24, 12, - 6, 24, 24, 24, 12, 6, 24, 12, 3, 24, 48, 48, 48, 24, 24, 48, - 48, 48, 48, 48, 24, 24, 48, 48, 48, 24, 24, 48, 24, 12, 24, 48, - 24, 24, 48, 24, 12, 6], dtype='int_') - eigvals = np.reshape([float(x) for x in eigvals_Al.split()], - (1, len(weights), -1)) + [ + 1, + 8, + 8, + 8, + 8, + 8, + 4, + 6, + 24, + 24, + 24, + 24, + 24, + 24, + 24, + 24, + 24, + 12, + 6, + 24, + 24, + 24, + 24, + 24, + 24, + 24, + 12, + 6, + 24, + 24, + 24, + 24, + 24, + 12, + 6, + 24, + 24, + 24, + 12, + 6, + 24, + 12, + 3, + 24, + 48, + 48, + 48, + 24, + 24, + 48, + 48, + 48, + 48, + 48, + 24, + 24, + 48, + 48, + 48, + 24, + 24, + 48, + 24, + 12, + 24, + 48, + 24, + 24, + 48, + 24, + 12, + 6, + ], + dtype="int_", + ) + eigvals = np.reshape([float(x) for x in eigvals_Al.split()], (1, len(weights), -1)) n_electrons = 3.0 efe = ElectronFreeEnergy(eigvals, weights, n_electrons) efe.run(1000) @@ -144,4 +215,5 @@ def test_Al(): assert np.abs(_energy - 10.76680671) < 1e-6 (temperaturs, free_energy) = get_free_energy_at_T( - 0, 1000, 10, eigvals, weights, n_electrons) + 0, 1000, 10, eigvals, weights, n_electrons + ) diff --git a/test/spectrum/XDATCAR b/test/spectrum/XDATCAR index be25669c..b19b2640 100644 --- a/test/spectrum/XDATCAR +++ b/test/spectrum/XDATCAR @@ -1,9 +1,9 @@ -unknown system +unknown system 1 6.900000 0.000000 0.000000 0.000000 6.900000 0.000000 0.000000 0.000000 6.900000 - Ca Si O + Ca Si O 8 8 24 Direct configuration= 1 0.00077906 0.99883290 0.00056102 diff --git a/test/spectrum/test_dynamic_structure_factor.py b/test/spectrum/test_dynamic_structure_factor.py index 8dbb3d2d..ce871605 100644 --- a/test/spectrum/test_dynamic_structure_factor.py +++ b/test/spectrum/test_dynamic_structure_factor.py @@ -1,35 +1,92 @@ -import unittest - +"""Tests for dynamic structure factor.""" import numpy as np -from phonopy.api_phonopy import Phonopy -from phonopy.spectrum.dynamic_structure_factor import atomic_form_factor_WK1995 -from phonopy import load -import os -data_dir = os.path.dirname(os.path.abspath(__file__)) +from phonopy.spectrum.dynamic_structure_factor import atomic_form_factor_WK1995 # D. Waasmaier and A. Kirfel, Acta Cryst. A51, 416 (1995) # f(Q) = \sum_i a_i \exp((-b_i Q^2) + c # Q is in angstron^-1 # a1, b1, a2, b2, a3, b3, a4, b4, a5, b5, c -f_params = {'Na': [3.148690, 2.594987, 4.073989, 6.046925, - 0.767888, 0.070139, 0.995612, 14.1226457, - 0.968249, 0.217037, 0.045300], # 1+ - 'Cl': [1.061802, 0.144727, 7.139886, 1.171795, - 6.524271, 19.467656, 2.355626, 60.320301, - 35.829404, 0.000436, -34.916604], # 1- - 'Si': [5.275329, 2.631338, 3.191038, 33.730728, - 1.511514, 0.081119, 1.356849, 86.288640, - 2.519114, 1.170087, 0.145073], # neutral - 'Pb': [32.505656, 1.047035, 20.014240, 6.670321, - 14.645661, 0.105279, 5.029499, 16.525040, - 1.760138, 0.105279, 4.044678], # 4+ - 'Pb0': [16.419567, 0.105499, 32.738592, 1.055049, - 6.530247, 25.025890, 2.342742, 80.906596, - 19.916475, 6.664449, 4.049824], - 'Te': [6.660302, 33.031656, 6.940756, 0.025750, - 19.847015, 5.065547, 1.557175, 84.101613, - 17.802427, 0.487660, -0.806668]} # neutral +f_params = { + "Na": [ + 3.148690, + 2.594987, + 4.073989, + 6.046925, + 0.767888, + 0.070139, + 0.995612, + 14.1226457, + 0.968249, + 0.217037, + 0.045300, + ], # 1+ + "Cl": [ + 1.061802, + 0.144727, + 7.139886, + 1.171795, + 6.524271, + 19.467656, + 2.355626, + 60.320301, + 35.829404, + 0.000436, + -34.916604, + ], # 1- + "Si": [ + 5.275329, + 2.631338, + 3.191038, + 33.730728, + 1.511514, + 0.081119, + 1.356849, + 86.288640, + 2.519114, + 1.170087, + 0.145073, + ], # neutral + "Pb": [ + 32.505656, + 1.047035, + 20.014240, + 6.670321, + 14.645661, + 0.105279, + 5.029499, + 16.525040, + 1.760138, + 0.105279, + 4.044678, + ], # 4+ + "Pb0": [ + 16.419567, + 0.105499, + 32.738592, + 1.055049, + 6.530247, + 25.025890, + 2.342742, + 80.906596, + 19.916475, + 6.664449, + 4.049824, + ], + "Te": [ + 6.660302, + 33.031656, + 6.940756, + 0.025750, + 19.847015, + 5.065547, + 1.557175, + 84.101613, + 17.802427, + 0.487660, + -0.806668, + ], +} # neutral data_AFF = """24.667711 107.241033 56.790650 1.503984 6.511022 4.367984 11.096544 20.711955 14.740982 1.433353 6.396630 4.378300 @@ -54,146 +111,155 @@ data_b = """419.130446 1822.138324 963.242515 13.761210 59.574804 39.950123 105.091902 19.498305 0.282731 14.487294 89.011152 9.748889""" -def get_func_AFF(f_params): +def _get_func_AFF(f_params): + """Return atomic_form_factor function.""" + def func(symbol, Q): return atomic_form_factor_WK1995(Q, f_params[symbol]) + return func -class TestDynamicStructureFactor(unittest.TestCase): - def setUp(self): - self.phonon = self._get_phonon() - mesh = [5, 5, 5] - self.phonon.run_mesh(mesh, - is_mesh_symmetry=False, - with_eigenvectors=True) - - def tearDown(self): - pass - - def show(self): - directions = np.array([[0.5, 0.5, 0.5], - [-0.5, 0.5, 0.5], - [0.5, -0.5, 0.5], - [0.5, 0.5, -0.5], - [0.5, -0.5, -0.5], - [-0.5, 0.5, -0.5], - [-0.5, -0.5, 0.5], - [-0.5, -0.5, -0.5]]) - G_points_cubic = ([7, 1, 1], ) - self._run(G_points_cubic, directions, verbose=True) - - def test_IXS_G_to_L(self, verbose=False): - directions = np.array([[0.5, 0.5, 0.5], ]) - n_points = 11 # Gamma point is excluded, so will be len(S) = 10. - G_points_cubic = ([7, 1, 1], ) - - # Atomic form factor - self._run(G_points_cubic, - directions, - func_AFF=get_func_AFF(f_params), - n_points=n_points) - Q, S = self.phonon.get_dynamic_structure_factor() - data_cmp = np.reshape([float(x) for x in data_AFF.split()], (-1, 6)) - if verbose: - for S_at_Q in S: - print(("%10.6f " * 6) % tuple(S_at_Q)) - - # Treatment of degeneracy - for i in (([0, 1], [2], [3, 4], [5])): - np.testing.assert_allclose( - S[:6, i].sum(axis=1), data_cmp[:6, i].sum(axis=1), atol=1e-5) - for i in (([0, 1], [2, 3], [4], [5])): - np.testing.assert_allclose( - S[6:, i].sum(axis=1), data_cmp[6:, i].sum(axis=1), atol=1e-5) - - # Scattering lengths - self._run(G_points_cubic, - directions, - scattering_lengths={'Na': 3.63, 'Cl': 9.5770}, - n_points=n_points) - Q, S = self.phonon.get_dynamic_structure_factor() - data_cmp = np.reshape([float(x) for x in data_b.split()], (-1, 6)) - if verbose: - for S_at_Q in S: - print(("%10.6f " * 6) % tuple(S_at_Q)) - - # Treatment of degeneracy - for i in (([0, 1], [2], [3, 4], [5])): - np.testing.assert_allclose( - S[:6, i].sum(axis=1), data_cmp[:6, i].sum(axis=1), atol=1e-5) - for i in (([0, 1], [2, 3], [4], [5])): - np.testing.assert_allclose( - S[6:, i].sum(axis=1), data_cmp[6:, i].sum(axis=1), atol=1e-5) - - def plot_f_Q(f_params): - import matplotlib.pyplot as plt - x = np.linspace(0.0, 6.0, 101) - for elem in ('Si', 'Na', 'Cl', 'Pb', 'Pb0', 'Te'): - y = [atomic_form_factor_WK1995(Q, f_params[elem]) for Q in x] - plt.plot(x, y, label=elem) - plt.xlim(xmin=0) - plt.ylim(ymin=0) - plt.legend() - plt.show() - - def _run(self, - G_points_cubic, - directions, - func_AFF=None, - scattering_lengths=None, - n_points=51): - P = [[0, 0.5, 0.5], - [0.5, 0, 0.5], - [0.5, 0.5, 0]] - G_to_L = np.array( - [directions[0] * x - for x in np.arange(0, n_points) / float(n_points - 1)]) - self.phonon.run_band_structure([G_to_L]) - - T = 300 - for G_cubic in G_points_cubic: - G_prim = np.dot(G_cubic, P) - for direction in directions: - direction_prim = np.dot(direction, P) - G_to_L = np.array( - [direction_prim * x - for x in np.arange(1, n_points) / float(n_points - 1)]) - if func_AFF is not None: - self.phonon.init_dynamic_structure_factor( - G_to_L + G_prim, - T, - atomic_form_factor_func=func_AFF, - freq_min=1e-3) - elif scattering_lengths is not None: - self.phonon.init_dynamic_structure_factor( - G_to_L + G_prim, - T, - scattering_lengths=scattering_lengths, - freq_min=1e-3) - else: - raise SyntaxError - dsf = self.phonon.dynamic_structure_factor - for i, S in enumerate(dsf): - pass - - def _get_phonon(self): - filename_cell = os.path.join(data_dir, "..", "POSCAR_NaCl") - filename_forces = os.path.join(data_dir, "..", "FORCE_SETS_NaCl") - filename_born = os.path.join(data_dir, "..", "BORN_NaCl") - phonon = load(supercell_matrix=[2, 2, 2], - primitive_matrix=[[0, 0.5, 0.5], - [0.5, 0, 0.5], - [0.5, 0.5, 0]], - unitcell_filename=filename_cell, - force_sets_filename=filename_forces, - born_filename=filename_born) - phonon.symmetrize_force_constants() - return phonon +def test_IXS_G_to_L(ph_nacl): + """Test of dynamic structure factor calculation.""" + _test_IXS_G_to_L(ph_nacl) -if __name__ == '__main__': - suite = unittest.TestLoader().loadTestsFromTestCase( - TestDynamicStructureFactor) - unittest.TextTestRunner(verbosity=2).run(suite) - # unittest.main() +def _test_IXS_G_to_L(phonon, verbose=False): + mesh = [5, 5, 5] + phonon.run_mesh(mesh, is_mesh_symmetry=False, with_eigenvectors=True) + + directions = np.array( + [ + [0.5, 0.5, 0.5], + ] + ) + n_points = 11 # Gamma point is excluded, so will be len(S) = 10. + G_points_cubic = ([7, 1, 1],) + + # Atomic form factor + _run( + phonon, + G_points_cubic, + directions, + func_AFF=_get_func_AFF(f_params), + n_points=n_points, + ) + Q, S = phonon.get_dynamic_structure_factor() + data_cmp = np.reshape([float(x) for x in data_AFF.split()], (-1, 6)) + if verbose: + for S_at_Q in S: + print(("%10.6f " * 6) % tuple(S_at_Q)) + + # Treatment of degeneracy + for i in ([0, 1], [2], [3, 4], [5]): + np.testing.assert_allclose( + S[:6, i].sum(axis=1), data_cmp[:6, i].sum(axis=1), atol=1e-5 + ) + for i in ([0, 1], [2, 3], [4], [5]): + np.testing.assert_allclose( + S[6:, i].sum(axis=1), data_cmp[6:, i].sum(axis=1), atol=1e-5 + ) + + # Scattering lengths + _run( + phonon, + G_points_cubic, + directions, + scattering_lengths={"Na": 3.63, "Cl": 9.5770}, + n_points=n_points, + ) + Q, S = phonon.get_dynamic_structure_factor() + data_cmp = np.reshape([float(x) for x in data_b.split()], (-1, 6)) + if verbose: + for S_at_Q in S: + print(("%10.6f " * 6) % tuple(S_at_Q)) + + # Treatment of degeneracy + for i in ([0, 1], [2], [3, 4], [5]): + np.testing.assert_allclose( + S[:6, i].sum(axis=1), data_cmp[:6, i].sum(axis=1), atol=1e-5 + ) + for i in ([0, 1], [2, 3], [4], [5]): + np.testing.assert_allclose( + S[6:, i].sum(axis=1), data_cmp[6:, i].sum(axis=1), atol=1e-5 + ) + + +def plot_f_Q(f_params): + """Plot f_Q.""" + import matplotlib.pyplot as plt + + x = np.linspace(0.0, 6.0, 101) + for elem in ("Si", "Na", "Cl", "Pb", "Pb0", "Te"): + y = [atomic_form_factor_WK1995(Q, f_params[elem]) for Q in x] + plt.plot(x, y, label=elem) + plt.xlim(xmin=0) + plt.ylim(ymin=0) + plt.legend() + plt.show() + + +def show(phonon): + """Show the calculation result along many directions.""" + directions = np.array( + [ + [0.5, 0.5, 0.5], + [-0.5, 0.5, 0.5], + [0.5, -0.5, 0.5], + [0.5, 0.5, -0.5], + [0.5, -0.5, -0.5], + [-0.5, 0.5, -0.5], + [-0.5, -0.5, 0.5], + [-0.5, -0.5, -0.5], + ] + ) + G_points_cubic = ([7, 1, 1],) + _run(phonon, G_points_cubic, directions, verbose=True) + + +def _run( + phonon, + G_points_cubic, + directions, + func_AFF=None, + scattering_lengths=None, + n_points=51, +): + P = [[0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]] + G_to_L = np.array( + [directions[0] * x for x in np.arange(0, n_points) / float(n_points - 1)] + ) + + phonon.run_band_structure([G_to_L]) + + T = 300 + for G_cubic in G_points_cubic: + G_prim = np.dot(G_cubic, P) + for direction in directions: + direction_prim = np.dot(direction, P) + G_to_L = np.array( + [ + direction_prim * x + for x in np.arange(1, n_points) / float(n_points - 1) + ] + ) + if func_AFF is not None: + phonon.init_dynamic_structure_factor( + G_to_L + G_prim, + T, + atomic_form_factor_func=func_AFF, + freq_min=1e-3, + ) + elif scattering_lengths is not None: + phonon.init_dynamic_structure_factor( + G_to_L + G_prim, + T, + scattering_lengths=scattering_lengths, + freq_min=1e-3, + ) + else: + raise SyntaxError + dsf = phonon.dynamic_structure_factor + for i, S in enumerate(dsf): + pass diff --git a/test/spectrum/test_velocity.py b/test/spectrum/test_velocity.py index 942ed4af..69118d6b 100644 --- a/test/spectrum/test_velocity.py +++ b/test/spectrum/test_velocity.py @@ -1,41 +1,27 @@ -import unittest +"""Tests for velocity calculation from MD data.""" +import os import numpy as np -from phonopy.spectrum.velocity import Velocity + from phonopy.interface.vasp import read_XDATCAR -import os +from phonopy.spectrum.velocity import Velocity data_dir = os.path.dirname(os.path.abspath(__file__)) -class TestVelocity(unittest.TestCase): - - def setUp(self): - pass - - def tearDown(self): - pass - - def test_Velocity(self): - lattice, positions = read_XDATCAR(os.path.join(data_dir, "XDATCAR")) - v = Velocity(positions=positions, - lattice=lattice, - timestep=2) - v.run() - velocity = v.get_velocities() - velocity_cmp = np.loadtxt(os.path.join(data_dir, "velocities.dat")) - self.assertTrue( - (np.abs(velocity.ravel() - velocity_cmp.ravel()) < 1e-1).all()) - - def _show(self, velocity): - print(velocity) - - def _write(self, velocity): - np.savetxt(os.path.join(data_dir, "velocities.dat"), - velocity.reshape((-1, 3))) +def test_Velocity(): + """Test Velocity class.""" + lattice, positions = read_XDATCAR(os.path.join(data_dir, "XDATCAR")) + v = Velocity(positions=positions, lattice=lattice, timestep=2) + v.run() + velocity = v.get_velocities() + velocity_cmp = np.loadtxt(os.path.join(data_dir, "velocities.dat")) + assert (np.abs(velocity.ravel() - velocity_cmp.ravel()) < 1e-1).all() -if __name__ == '__main__': - suite = unittest.TestLoader().loadTestsFromTestCase(TestVelocity) - unittest.TextTestRunner(verbosity=2).run(suite) - # unittest.main() +def _show(velocity): + print(velocity) + + +def _write(velocity): + np.savetxt(os.path.join(data_dir, "velocities.dat"), velocity.reshape((-1, 3))) diff --git a/test/structure/Si-conv.yaml b/test/structure/Si-conv.yaml index 15180c4a..b4ec557c 100644 --- a/test/structure/Si-conv.yaml +++ b/test/structure/Si-conv.yaml @@ -26,4 +26,4 @@ points: mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] - mass: 28.085500 \ No newline at end of file + mass: 28.085500 diff --git a/test/structure/SiO2-123.yaml b/test/structure/SiO2-123.yaml index 7ed875f0..c0139e8b 100644 --- a/test/structure/SiO2-123.yaml +++ b/test/structure/SiO2-123.yaml @@ -110,4 +110,4 @@ points: mass: 15.999400 - symbol: O # 36 coordinates: [ 0.800000000000000, 0.600000000000000, 0.833333333333333 ] - mass: 15.999400 \ No newline at end of file + mass: 15.999400 diff --git a/test/structure/test_atoms.py b/test/structure/test_atoms.py index 0726d76f..eba0e393 100644 --- a/test/structure/test_atoms.py +++ b/test/structure/test_atoms.py @@ -1,47 +1,65 @@ -import unittest +"""Tests for PhonopyAtoms.""" +from io import StringIO + +import numpy as np +import yaml from phonopy.structure.atoms import PhonopyAtoms - -class TestCell(unittest.TestCase): - - def setUp(self): - symbols = ['Si'] * 2 + ['O'] * 4 - lattice = [[4.65, 0, 0], - [0, 4.75, 0], - [0, 0, 3.25]] - points = [[0.0, 0.0, 0.0], - [0.5, 0.5, 0.5], - [0.3, 0.3, 0.0], - [0.7, 0.7, 0.0], - [0.2, 0.8, 0.5], - [0.8, 0.2, 0.5]] - - self._cells = [] - self._cells.append(PhonopyAtoms(cell=lattice, - scaled_positions=points, - symbols=symbols)) - - # The element for which mass is not defined. - symbols = ['Ac'] * 2 + ['O'] * 4 - self._cells.append(PhonopyAtoms(cell=lattice, - scaled_positions=points, - symbols=symbols)) - - def tearDown(self): - pass - - def test_atoms(self): - for cell in self._cells: - print(cell.get_cell()) - for s, p in zip(cell.get_chemical_symbols(), - cell.get_scaled_positions()): - print("%s %s" % (s, p)) - - def test_phonopy_atoms(self): - for cell in self._cells: - print(PhonopyAtoms(atoms=cell)) +symbols_SiO2 = ["Si"] * 2 + ["O"] * 4 +symbols_AcO2 = ["Ac"] * 2 + ["O"] * 4 +_lattice = [[4.65, 0, 0], [0, 4.75, 0], [0, 0, 3.25]] +_points = [ + [0.0, 0.0, 0.0], + [0.5, 0.5, 0.5], + [0.3, 0.3, 0.0], + [0.7, 0.7, 0.0], + [0.2, 0.8, 0.5], + [0.8, 0.2, 0.5], +] +cell_SiO2 = PhonopyAtoms(cell=_lattice, scaled_positions=_points, symbols=symbols_SiO2) +cell_AcO2 = PhonopyAtoms(cell=_lattice, scaled_positions=_points, symbols=symbols_AcO2) -if __name__ == '__main__': - unittest.main() +def test_SiO2(): + """Test of attributes by SiO2.""" + _test_cell(cell_SiO2, _lattice, _points, symbols_SiO2) + + +def test_AcO2(): + """Test of attributes by AcO2.""" + _test_cell(cell_AcO2, _lattice, _points, symbols_AcO2) + + +def _test_cell(cell, lattice, points, symbols): + np.testing.assert_allclose(cell.cell, lattice, atol=1e-8) + for s1, s2 in zip(cell.symbols, symbols): + assert s1 == s2 + diff = cell.scaled_positions - points + diff -= np.rint(diff) + dist = np.linalg.norm(np.dot(diff, cell.cell), axis=1) + np.testing.assert_allclose(dist, np.zeros(len(dist)), atol=1e-8) + + +def test_phonopy_atoms_SiO2(): + """Test of PhonopyAtoms __str__ by SiO2.""" + _test_phonopy_atoms(cell_SiO2) + + +def test_phonopy_atoms_AcO2(): + """Test of PhonopyAtoms __str__ by AcO2.""" + _test_phonopy_atoms(cell_AcO2) + + +def _test_phonopy_atoms(cell): + with StringIO(str(PhonopyAtoms(atoms=cell))) as f: + data = yaml.safe_load(f) + np.testing.assert_allclose(cell.cell, data["lattice"], atol=1e-8) + positions = [] + for atom, symbol in zip(data["points"], cell.symbols): + positions.append(atom["coordinates"]) + assert atom["symbol"] == symbol + diff = cell.scaled_positions - positions + diff -= np.rint(diff) + dist = np.linalg.norm(np.dot(diff, cell.cell), axis=1) + np.testing.assert_allclose(dist, np.zeros(len(dist)), atol=1e-8) diff --git a/test/structure/test_brillouin_zone.py b/test/structure/test_brillouin_zone.py index 74a22b08..3c564544 100644 --- a/test/structure/test_brillouin_zone.py +++ b/test/structure/test_brillouin_zone.py @@ -1,61 +1,56 @@ -import unittest +"""Tests for BrillouinZone class.""" import numpy as np -from phonopy.structure.brillouin_zone import BrillouinZone from spglib import get_stabilized_reciprocal_mesh, relocate_BZ_grid_address - -class TestBrillouinZone(unittest.TestCase): - def setUp(self): - pass - - def tearDown(self): - pass - - def test_FCC(self): - direct_lat = [[0, 2.73, 2.73], [2.73, 0, 2.73], [2.73, 2.73, 0]] - is_shift = [0, 0, 0] - self._testBrillouinZone(direct_lat, [4, 4, 4], is_shift) - self._testBrillouinZone(direct_lat, [5, 5, 5], is_shift) - - def test_Hexagonal(self): - direct_lat = [[3.0751691007292523, 0, 0], - [-1.5375845503646262, 2.6631745621644800, 0], - [0, 0, 3.5270080068586522]] - is_shift = [0, 0, 0] - self._testBrillouinZone(direct_lat, [4, 4, 4], is_shift) - self._testBrillouinZone(direct_lat, [5, 5, 5], is_shift) - - def _testBrillouinZone(self, direct_lat, mesh, is_shift): - _, grid_address = get_stabilized_reciprocal_mesh( - mesh, - rotations=[np.eye(3, dtype='intc'), ], - is_shift=is_shift) - rec_lat = np.linalg.inv(direct_lat) - bz_grid_address, bz_map = relocate_BZ_grid_address( - grid_address, - mesh, - rec_lat, - is_shift=is_shift) - - qpoints = (grid_address + np.array(is_shift) / 2.0) / mesh - bz = BrillouinZone(rec_lat) - bz.run(qpoints) - sv_all = bz.shortest_qpoints # including BZ boundary duplicates - sv = [v[0] for v in sv_all] - bz_qpoints = (bz_grid_address + np.array(is_shift) / 2.0) / mesh - d2_this = (np.dot(sv, rec_lat.T) ** 2).sum(axis=1) - d2_spglib = (np.dot(bz_qpoints[:np.prod(mesh)], - rec_lat.T) ** 2).sum(axis=1) - diff = d2_this - d2_spglib - diff -= np.rint(diff) - - # Following both of two tests are necessary. - # Check equivalence of vectors by lattice translation - np.testing.assert_allclose(diff, 0, atol=1e-8) - # Check being in same (hopefull first) Brillouin zone by their lengths - np.testing.assert_allclose(d2_this, d2_spglib, atol=1e-8) +from phonopy.structure.brillouin_zone import BrillouinZone -if __name__ == '__main__': - suite = unittest.TestLoader().loadTestsFromTestCase(TestBrillouinZone) - unittest.TextTestRunner(verbosity=2).run(suite) +def test_FCC(): + """Test BrillouinZone with FCC lattice.""" + direct_lat = [[0, 2.73, 2.73], [2.73, 0, 2.73], [2.73, 2.73, 0]] + is_shift = [0, 0, 0] + _testBrillouinZone(direct_lat, [4, 4, 4], is_shift) + _testBrillouinZone(direct_lat, [5, 5, 5], is_shift) + + +def test_Hexagonal(): + """Test BrillouinZone with Hexagonal lattice.""" + direct_lat = [ + [3.0751691007292523, 0, 0], + [-1.5375845503646262, 2.6631745621644800, 0], + [0, 0, 3.5270080068586522], + ] + is_shift = [0, 0, 0] + _testBrillouinZone(direct_lat, [4, 4, 4], is_shift) + _testBrillouinZone(direct_lat, [5, 5, 5], is_shift) + + +def _testBrillouinZone(direct_lat, mesh, is_shift): + _, grid_address = get_stabilized_reciprocal_mesh( + mesh, + rotations=[ + np.eye(3, dtype="intc"), + ], + is_shift=is_shift, + ) + rec_lat = np.linalg.inv(direct_lat) + bz_grid_address, bz_map = relocate_BZ_grid_address( + grid_address, mesh, rec_lat, is_shift=is_shift + ) + + qpoints = (grid_address + np.array(is_shift) / 2.0) / mesh + bz = BrillouinZone(rec_lat) + bz.run(qpoints) + sv_all = bz.shortest_qpoints # including BZ boundary duplicates + sv = [v[0] for v in sv_all] + bz_qpoints = (bz_grid_address + np.array(is_shift) / 2.0) / mesh + d2_this = (np.dot(sv, rec_lat.T) ** 2).sum(axis=1) + d2_spglib = (np.dot(bz_qpoints[: np.prod(mesh)], rec_lat.T) ** 2).sum(axis=1) + diff = d2_this - d2_spglib + diff -= np.rint(diff) + + # Following both of two tests are necessary. + # Check equivalence of vectors by lattice translation + np.testing.assert_allclose(diff, 0, atol=1e-8) + # Check being in same (hopefull first) Brillouin zone by their lengths + np.testing.assert_allclose(d2_this, d2_spglib, atol=1e-8) diff --git a/test/structure/test_cells.py b/test/structure/test_cells.py index ff676c98..ece3b18c 100644 --- a/test/structure/test_cells.py +++ b/test/structure/test_cells.py @@ -1,52 +1,186 @@ +"""Tests of routines in cells.py.""" import os -import pytest + import numpy as np +import pytest + +from phonopy import Phonopy +from phonopy.interface.phonopy_yaml import read_cell_yaml from phonopy.structure.atoms import PhonopyAtoms from phonopy.structure.cells import ( - get_supercell, get_primitive, TrimmedCell, ShortestPairs, - compute_permutation_for_rotation, compute_all_sg_permutations, - sparse_to_dense_svecs) -from phonopy.interface.phonopy_yaml import read_cell_yaml + ShortestPairs, + TrimmedCell, + compute_all_sg_permutations, + compute_permutation_for_rotation, + get_primitive, + get_supercell, + sparse_to_dense_svecs, +) data_dir = os.path.dirname(os.path.abspath(__file__)) -primitive_matrix_nacl = [[0, 0.5, 0.5], - [0.5, 0, 0.5], - [0.5, 0.5, 0]] +primitive_matrix_nacl = [[0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]] -multi_nacl_ref = [1, 1, 2, 1, 2, 1, 4, 1, 2, 1, 4, 1, 4, 1, 8, 1, - 1, 1, 2, 1, 1, 2, 2, 2, 1, 2, 2, 2, 1, 4, 2, 4, - 1, 1, 1, 2, 2, 1, 2, 2, 1, 2, 1, 4, 2, 2, 2, 4, - 1, 1, 1, 2, 1, 2, 1, 4, 2, 1, 2, 2, 2, 2, 2, 4, - 1, 1, 1, 2, 1, 2, 1, 4, 1, 2, 1, 4, 1, 4, 1, 8, - 1, 1, 1, 2, 2, 1, 2, 2, 2, 1, 2, 2, 4, 1, 4, 2, - 1, 1, 2, 1, 1, 2, 2, 2, 2, 1, 4, 1, 2, 2, 4, 2, - 1, 1, 2, 1, 2, 1, 4, 1, 1, 2, 2, 2, 2, 2, 4, 2] -svecs_nacl_ref10 = [[-0.5, 0., 0.], [0.5, 0., 0.]] -svecs_nacl_ref30 = [[-0.5, -0.5, 0.], - [-0.5, 0.5, 0.], - [0.5, -0.5, 0.], - [0.5, 0.5, 0.]] +multi_nacl_ref = [ + 1, + 1, + 2, + 1, + 2, + 1, + 4, + 1, + 2, + 1, + 4, + 1, + 4, + 1, + 8, + 1, + 1, + 1, + 2, + 1, + 1, + 2, + 2, + 2, + 1, + 2, + 2, + 2, + 1, + 4, + 2, + 4, + 1, + 1, + 1, + 2, + 2, + 1, + 2, + 2, + 1, + 2, + 1, + 4, + 2, + 2, + 2, + 4, + 1, + 1, + 1, + 2, + 1, + 2, + 1, + 4, + 2, + 1, + 2, + 2, + 2, + 2, + 2, + 4, + 1, + 1, + 1, + 2, + 1, + 2, + 1, + 4, + 1, + 2, + 1, + 4, + 1, + 4, + 1, + 8, + 1, + 1, + 1, + 2, + 2, + 1, + 2, + 2, + 2, + 1, + 2, + 2, + 4, + 1, + 4, + 2, + 1, + 1, + 2, + 1, + 1, + 2, + 2, + 2, + 2, + 1, + 4, + 1, + 2, + 2, + 4, + 2, + 1, + 1, + 2, + 1, + 2, + 1, + 4, + 1, + 1, + 2, + 2, + 2, + 2, + 2, + 4, + 2, +] +svecs_nacl_ref10 = [[-0.5, 0.0, 0.0], [0.5, 0.0, 0.0]] +svecs_nacl_ref30 = [ + [-0.5, -0.5, 0.0], + [-0.5, 0.5, 0.0], + [0.5, -0.5, 0.0], + [0.5, 0.5, 0.0], +] -def test_compute_permutation_sno2(ph_sno2): +def test_compute_permutation_sno2(ph_sno2: Phonopy): + """Test of compute_permutation by SnO2.""" _test_compute_permutation(ph_sno2) -def test_compute_permutation_tio2(ph_tio2): +def test_compute_permutation_tio2(ph_tio2: Phonopy): + """Test of compute_permutation by TiO2.""" _test_compute_permutation(ph_tio2) -def test_compute_permutation_nacl(ph_nacl): +def test_compute_permutation_nacl(ph_nacl: Phonopy): + """Test of compute_permutation by NaCl.""" _test_compute_permutation(ph_nacl) -def _test_compute_permutation(ph): +def _test_compute_permutation(ph: Phonopy): symmetry = ph.primitive_symmetry ppos = ph.primitive.scaled_positions plat = ph.primitive.cell.T symprec = symmetry.tolerance - rots = symmetry.get_symmetry_operations()['rotations'] - trans = symmetry.get_symmetry_operations()['translations'] + rots = symmetry.symmetry_operations["rotations"] + trans = symmetry.symmetry_operations["translations"] perms = compute_all_sg_permutations(ppos, rots, trans, plat, symprec) for i, (r, t) in enumerate(zip(rots, trans)): ppos_rot = np.dot(ppos, r.T) + t @@ -58,20 +192,21 @@ def _test_compute_permutation(ph): @pytest.mark.parametrize("nosnf", [True, False]) -def test_get_supercell_convcell_sio2(convcell_sio2, nosnf, helper_methods): - _test_get_supercell_convcell_sio2(convcell_sio2, - helper_methods, - is_old_style=nosnf) +def test_get_supercell_convcell_sio2( + convcell_sio2: PhonopyAtoms, nosnf, helper_methods +): + """Test of get_supercell with/without SNF by SiO2.""" + _test_get_supercell_convcell_sio2(convcell_sio2, helper_methods, is_old_style=nosnf) @pytest.mark.parametrize("nosnf", [True, False]) -def test_get_supercell_primcell_si(primcell_si, nosnf, helper_methods): - _test_get_supercell_primcell_si(primcell_si, - helper_methods, - is_old_style=nosnf) +def test_get_supercell_primcell_si(primcell_si: PhonopyAtoms, nosnf, helper_methods): + """Test of get_supercell with/without SNF by Si.""" + _test_get_supercell_primcell_si(primcell_si, helper_methods, is_old_style=nosnf) -def test_get_supercell_nacl_snf(convcell_nacl, helper_methods): +def test_get_supercell_nacl_snf(convcell_nacl: PhonopyAtoms, helper_methods): + """Test of get_supercell using SNF by NaCl.""" cell = convcell_nacl smat = [[-1, 1, 1], [1, -1, 1], [1, 1, -1]] scell = get_supercell(cell, smat, is_old_style=True) @@ -79,9 +214,9 @@ def test_get_supercell_nacl_snf(convcell_nacl, helper_methods): helper_methods.compare_cells(scell, scell_snf) -def _test_get_supercell_convcell_sio2(convcell_sio2, - helper_methods, - is_old_style=True): +def _test_get_supercell_convcell_sio2( + convcell_sio2: PhonopyAtoms, helper_methods, is_old_style=True +): smat = np.diag([1, 2, 3]) fname = "SiO2-123.yaml" scell = get_supercell(convcell_sio2, smat, is_old_style=is_old_style) @@ -92,9 +227,9 @@ def _test_get_supercell_convcell_sio2(convcell_sio2, helper_methods.compare_cells(scell, cell_ref) -def _test_get_supercell_primcell_si(primcell_si, - helper_methods, - is_old_style=True): +def _test_get_supercell_primcell_si( + primcell_si: PhonopyAtoms, helper_methods, is_old_style=True +): smat = [[-1, 1, 1], [1, -1, 1], [1, 1, -1]] fname = "Si-conv.yaml" scell = get_supercell(primcell_si, smat, is_old_style=is_old_style) @@ -105,20 +240,22 @@ def _test_get_supercell_primcell_si(primcell_si, helper_methods.compare_cells(scell, cell_ref) -def test_get_primitive_convcell_nacl(convcell_nacl, - primcell_nacl, - helper_methods): +def test_get_primitive_convcell_nacl( + convcell_nacl: PhonopyAtoms, primcell_nacl: PhonopyAtoms, helper_methods +): + """Test get_primitive by NaCl.""" pcell = get_primitive(convcell_nacl, primitive_matrix_nacl) helper_methods.compare_cells_with_order(pcell, primcell_nacl) @pytest.mark.parametrize("store_dense_svecs", [True, False]) -def test_get_primitive_convcell_nacl_svecs(convcell_nacl, - primcell_nacl, - store_dense_svecs): - pcell = get_primitive(convcell_nacl, - primitive_matrix_nacl, - store_dense_svecs=store_dense_svecs) +def test_get_primitive_convcell_nacl_svecs( + convcell_nacl: PhonopyAtoms, store_dense_svecs +): + """Test shortest vectors by NaCl.""" + pcell = get_primitive( + convcell_nacl, primitive_matrix_nacl, store_dense_svecs=store_dense_svecs + ) svecs, multi = pcell.get_smallest_vectors() if store_dense_svecs: assert svecs.shape == (54, 3) @@ -130,13 +267,12 @@ def test_get_primitive_convcell_nacl_svecs(convcell_nacl, assert multi.shape == (8, 2) -def test_TrimmedCell(convcell_nacl, helper_methods): - pmat = [[0, 0.5, 0.5], - [0.5, 0, 0.5], - [0.5, 0.5, 0]] - smat2 = np.eye(3, dtype='intc') * 2 +def test_TrimmedCell(convcell_nacl: PhonopyAtoms, helper_methods): + """Test TrimmedCell by NaCl.""" + pmat = [[0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]] + smat2 = np.eye(3, dtype="intc") * 2 pmat2 = np.dot(np.linalg.inv(smat2), pmat) - smat3 = np.eye(3, dtype='intc') * 3 + smat3 = np.eye(3, dtype="intc") * 3 pmat3 = np.dot(np.linalg.inv(smat3), pmat) cell = convcell_nacl @@ -148,14 +284,17 @@ def test_TrimmedCell(convcell_nacl, helper_methods): scell3_swap = PhonopyAtoms( cell=scell3.cell, scaled_positions=scell3.scaled_positions[indices], - numbers=scell3.numbers[indices]) + numbers=scell3.numbers[indices], + ) tcell2 = TrimmedCell(pmat2, scell2) - tcell3 = TrimmedCell(pmat3, scell3_swap, - positions_to_reorder=tcell2.scaled_positions) + tcell3 = TrimmedCell( + pmat3, scell3_swap, positions_to_reorder=tcell2.scaled_positions + ) helper_methods.compare_cells_with_order(tcell2, tcell3) -def test_ShortestPairs_sparse_nacl(ph_nacl, helper_methods): +def test_ShortestPairs_sparse_nacl(ph_nacl: Phonopy, helper_methods): + """Test ShortestPairs (parse) by NaCl.""" scell = ph_nacl.supercell pcell = ph_nacl.primitive pos = scell.scaled_positions @@ -166,44 +305,40 @@ def test_ShortestPairs_sparse_nacl(ph_nacl, helper_methods): pos_from_svecs = svecs[:, 0, 0, :] + pos[0] np.testing.assert_allclose(svecs_nacl_ref10, svecs[1, 0, :2], atol=1e-8) np.testing.assert_allclose(svecs_nacl_ref30, svecs[3, 0, :4], atol=1e-8) - helper_methods.compare_positions_with_order( - pos_from_svecs, pos, scell.cell) + helper_methods.compare_positions_with_order(pos_from_svecs, pos, scell.cell) -def test_ShortestPairs_dense_nacl(ph_nacl, helper_methods): +def test_ShortestPairs_dense_nacl(ph_nacl: Phonopy, helper_methods): + """Test ShortestPairs (dense) by NaCl.""" scell = ph_nacl.supercell pcell = ph_nacl.primitive pos = scell.scaled_positions - spairs = ShortestPairs(scell.cell, pos, pos[pcell.p2s_map], - store_dense_svecs=True) + spairs = ShortestPairs(scell.cell, pos, pos[pcell.p2s_map], store_dense_svecs=True) svecs = spairs.shortest_vectors multi = spairs.multiplicities assert multi[-1, -1, :].sum() == multi[:, :, 0].sum() np.testing.assert_array_equal(multi[:, :, 0].ravel(), multi_nacl_ref) np.testing.assert_allclose( - svecs_nacl_ref10, svecs[multi[1, 0, 1]:multi[1, 0, :].sum()], - atol=1e-8) + svecs_nacl_ref10, svecs[multi[1, 0, 1] : multi[1, 0, :].sum()], atol=1e-8 + ) np.testing.assert_allclose( - svecs_nacl_ref30, svecs[multi[3, 0, 1]:multi[3, 0, :].sum()], - atol=1e-8) + svecs_nacl_ref30, svecs[multi[3, 0, 1] : multi[3, 0, :].sum()], atol=1e-8 + ) pos_from_svecs = svecs[multi[:, 0, 1], :] + pos[0] - helper_methods.compare_positions_with_order( - pos_from_svecs, pos, scell.cell) + helper_methods.compare_positions_with_order(pos_from_svecs, pos, scell.cell) -def test_sparse_to_dense_nacl(ph_nacl): +def test_sparse_to_dense_nacl(ph_nacl: Phonopy): """Test for sparse_to_dense_svecs.""" scell = ph_nacl.supercell pcell = ph_nacl.primitive pos = scell.scaled_positions - spairs = ShortestPairs(scell.cell, pos, pos[pcell.p2s_map], - store_dense_svecs=False) + spairs = ShortestPairs(scell.cell, pos, pos[pcell.p2s_map], store_dense_svecs=False) svecs = spairs.shortest_vectors multi = spairs.multiplicities - spairs = ShortestPairs(scell.cell, pos, pos[pcell.p2s_map], - store_dense_svecs=True) + spairs = ShortestPairs(scell.cell, pos, pos[pcell.p2s_map], store_dense_svecs=True) dsvecs = spairs.shortest_vectors dmulti = spairs.multiplicities diff --git a/test/structure/test_grid_points.py b/test/structure/test_grid_points.py index bf53286b..8c8c202c 100644 --- a/test/structure/test_grid_points.py +++ b/test/structure/test_grid_points.py @@ -1,264 +1,692 @@ +"""Tests for routines in grid_points.py.""" import os -import pytest -import numpy as np -from phonopy.structure.grid_points import ( - GridPoints, GeneralizedRegularGridPoints) +import numpy as np +import pytest + +from phonopy import Phonopy +from phonopy.interface.phonopy_yaml import read_cell_yaml +from phonopy.structure.atoms import PhonopyAtoms +from phonopy.structure.grid_points import GeneralizedRegularGridPoints, GridPoints current_dir = os.path.dirname(os.path.abspath(__file__)) -ga234 = [[0, 0, 0], - [1, 0, 0], - [0, 1, 0], - [1, 1, 0], - [0, -1, 0], - [-1, -1, 0], - [0, 0, 1], - [1, 0, 1], - [0, 1, 1], - [1, 1, 1], - [0, -1, 1], - [1, 2, 1], - [0, 0, 2], - [1, 0, 2], - [0, 1, 2], - [1, 1, 2], - [0, -1, -2], - [-1, -1, -2], - [0, 0, -1], - [-1, 0, -1], - [0, 1, -1], - [-1, -2, -1], - [0, -1, -1], - [-1, -1, -1]] +ga234 = [ + [0, 0, 0], + [1, 0, 0], + [0, 1, 0], + [1, 1, 0], + [0, -1, 0], + [-1, -1, 0], + [0, 0, 1], + [1, 0, 1], + [0, 1, 1], + [1, 1, 1], + [0, -1, 1], + [1, 2, 1], + [0, 0, 2], + [1, 0, 2], + [0, 1, 2], + [1, 1, 2], + [0, -1, -2], + [-1, -1, -2], + [0, 0, -1], + [-1, 0, -1], + [0, 1, -1], + [-1, -2, -1], + [0, -1, -1], + [-1, -1, -1], +] def test_GridPoints(): + """Test of GridPoints.""" gp = GridPoints([2, 3, 4], [[-1, 1, 1], [1, -1, 1], [1, 1, -1]]) np.testing.assert_array_equal(gp.grid_address, ga234) -def test_GridPoints_NaCl_with_rotations(ph_nacl): +def test_GridPoints_NaCl_with_rotations(ph_nacl: Phonopy): + """Test of GridPoints with rotations from NaCl.""" rec_lat = np.linalg.inv(ph_nacl.primitive.cell) - rotations = ph_nacl.primitive_symmetry.get_pointgroup_operations() + rotations = ph_nacl.primitive_symmetry.pointgroup_operations gp = GridPoints([4, 4, 4], rec_lat, rotations=rotations) - np.testing.assert_array_equal( - gp.ir_grid_points, [0, 1, 2, 5, 6, 7, 10, 27]) + np.testing.assert_array_equal(gp.ir_grid_points, [0, 1, 2, 5, 6, 7, 10, 27]) np.testing.assert_array_equal(gp.weights, [1, 8, 4, 6, 24, 12, 3, 6]) np.testing.assert_array_equal( gp.grid_mapping_table, - [0, 1, 2, 1, 1, 5, 6, 7, 2, 6, - 10, 6, 1, 7, 6, 5, 1, 5, 6, 7, - 5, 1, 7, 6, 6, 7, 6, 27, 7, 6, - 27, 6, 2, 6, 10, 6, 6, 7, 6, 27, - 10, 6, 2, 6, 6, 27, 6, 7, 1, 7, - 6, 5, 7, 6, 27, 6, 6, 27, 6, 7, - 5, 6, 7, 1]) + [ + 0, + 1, + 2, + 1, + 1, + 5, + 6, + 7, + 2, + 6, + 10, + 6, + 1, + 7, + 6, + 5, + 1, + 5, + 6, + 7, + 5, + 1, + 7, + 6, + 6, + 7, + 6, + 27, + 7, + 6, + 27, + 6, + 2, + 6, + 10, + 6, + 6, + 7, + 6, + 27, + 10, + 6, + 2, + 6, + 6, + 27, + 6, + 7, + 1, + 7, + 6, + 5, + 7, + 6, + 27, + 6, + 6, + 27, + 6, + 7, + 5, + 6, + 7, + 1, + ], + ) np.testing.assert_allclose( gp.qpoints, - [[0.0, 0.0, 0.0], - [0.25, 0.0, 0.0], - [0.5, 0.0, 0.0], - [0.25, 0.25, 0.0], - [0.5, 0.25, 0.0], - [-0.25, 0.25, 0.0], - [0.5, 0.5, 0.0], - [-0.25, 0.5, 0.25]], atol=1e-8) + [ + [0.0, 0.0, 0.0], + [0.25, 0.0, 0.0], + [0.5, 0.0, 0.0], + [0.25, 0.25, 0.0], + [0.5, 0.25, 0.0], + [-0.25, 0.25, 0.0], + [0.5, 0.5, 0.0], + [-0.25, 0.5, 0.25], + ], + atol=1e-8, + ) -def test_GridPoints_NaCl_with_rotations_fit_BZ(ph_nacl): +@pytest.mark.parametrize("fit_in_BZ", [True, False]) +def test_GridPoints_NaCl_with_rotations_fit_BZ(ph_nacl: Phonopy, fit_in_BZ): + """Test of GridPoints with rotations from NaCl and fit_in_BZ.""" rec_lat = np.linalg.inv(ph_nacl.primitive.cell) - rotations = ph_nacl.primitive_symmetry.get_pointgroup_operations() + rotations = ph_nacl.primitive_symmetry.pointgroup_operations mesh = [5, 5, 5] - gpf = GridPoints(mesh, rec_lat, rotations=rotations, - fit_in_BZ=False) - gpt = GridPoints(mesh, rec_lat, rotations=rotations, - fit_in_BZ=True) - np.testing.assert_allclose( - gpf.qpoints, - [[0.0, 0.0, 0.0], - [0.2, 0.0, 0.0], - [0.4, 0.0, 0.0], - [0.2, 0.2, 0.0], - [0.4, 0.2, 0.0], - [-0.4, 0.2, 0.0], - [-0.2, 0.2, 0.0], - [0.4, 0.4, 0.0], - [-0.4, 0.4, 0.0], - [-0.4, 0.4, 0.2]], atol=1e-8) - np.testing.assert_allclose( - gpt.qpoints, - [[0.0, 0.0, 0.0], - [0.2, 0.0, 0.0], - [0.4, 0.0, 0.0], - [0.2, 0.2, 0.0], - [0.4, 0.2, 0.0], - [-0.4, 0.2, 0.0], - [-0.2, 0.2, 0.0], - [0.4, 0.4, 0.0], - [-0.4, -0.6, 0.0], - [0.6, 0.4, 0.2]], atol=1e-8) + gpts = GridPoints(mesh, rec_lat, rotations=rotations, fit_in_BZ=fit_in_BZ) + if fit_in_BZ: + np.testing.assert_allclose( + gpts.qpoints, + [ + [0.0, 0.0, 0.0], + [0.2, 0.0, 0.0], + [0.4, 0.0, 0.0], + [0.2, 0.2, 0.0], + [0.4, 0.2, 0.0], + [-0.4, 0.2, 0.0], + [-0.2, 0.2, 0.0], + [0.4, 0.4, 0.0], + [-0.4, -0.6, 0.0], + [0.6, 0.4, 0.2], + ], + atol=1e-8, + ) + else: + np.testing.assert_allclose( + gpts.qpoints, + [ + [0.0, 0.0, 0.0], + [0.2, 0.0, 0.0], + [0.4, 0.0, 0.0], + [0.2, 0.2, 0.0], + [0.4, 0.2, 0.0], + [-0.4, 0.2, 0.0], + [-0.2, 0.2, 0.0], + [0.4, 0.4, 0.0], + [-0.4, 0.4, 0.0], + [-0.4, 0.4, 0.2], + ], + atol=1e-8, + ) -def test_GridPoints_SnO2_with_rotations(ph_sno2): +def test_GridPoints_SnO2_with_rotations(ph_sno2: Phonopy): + """Test of GridPoints with rotations from SnO2.""" rec_lat = np.linalg.inv(ph_sno2.primitive.cell) - rotations = ph_sno2.primitive_symmetry.get_pointgroup_operations() + rotations = ph_sno2.primitive_symmetry.pointgroup_operations gp = GridPoints([4, 4, 4], rec_lat, rotations=rotations) np.testing.assert_array_equal( gp.ir_grid_points, - [0, 1, 2, 5, 6, 10, 16, 17, 18, 21, 22, 26, 32, 33, 34, 37, 38, 42]) + [0, 1, 2, 5, 6, 10, 16, 17, 18, 21, 22, 26, 32, 33, 34, 37, 38, 42], + ) np.testing.assert_array_equal( - gp.weights, - [1, 4, 2, 4, 4, 1, 2, 8, 4, 8, 8, 2, 1, 4, 2, 4, 4, 1]) + gp.weights, [1, 4, 2, 4, 4, 1, 2, 8, 4, 8, 8, 2, 1, 4, 2, 4, 4, 1] + ) np.testing.assert_array_equal( gp.grid_mapping_table, - [0, 1, 2, 1, 1, 5, 6, 5, 2, 6, - 10, 6, 1, 5, 6, 5, 16, 17, 18, 17, - 17, 21, 22, 21, 18, 22, 26, 22, 17, 21, - 22, 21, 32, 33, 34, 33, 33, 37, 38, 37, - 34, 38, 42, 38, 33, 37, 38, 37, 16, 17, - 18, 17, 17, 21, 22, 21, 18, 22, 26, 22, - 17, 21, 22, 21]) + [ + 0, + 1, + 2, + 1, + 1, + 5, + 6, + 5, + 2, + 6, + 10, + 6, + 1, + 5, + 6, + 5, + 16, + 17, + 18, + 17, + 17, + 21, + 22, + 21, + 18, + 22, + 26, + 22, + 17, + 21, + 22, + 21, + 32, + 33, + 34, + 33, + 33, + 37, + 38, + 37, + 34, + 38, + 42, + 38, + 33, + 37, + 38, + 37, + 16, + 17, + 18, + 17, + 17, + 21, + 22, + 21, + 18, + 22, + 26, + 22, + 17, + 21, + 22, + 21, + ], + ) np.testing.assert_allclose( gp.qpoints, - [[0.0, 0.0, 0.0], - [0.25, 0.0, 0.0], - [0.5, 0.0, 0.0], - [0.25, 0.25, 0.0], - [0.5, 0.25, 0.0], - [0.5, 0.5, 0.0], - [0.0, 0.0, 0.25], - [0.25, 0.0, 0.25], - [0.5, 0.0, 0.25], - [0.25, 0.25, 0.25], - [0.5, 0.25, 0.25], - [0.5, 0.5, 0.25], - [0.0, 0.0, 0.5], - [0.25, 0.0, 0.5], - [0.5, 0.0, 0.5], - [0.25, 0.25, 0.5], - [0.5, 0.25, 0.5], - [0.5, 0.5, 0.5]], atol=1e-8) + [ + [0.0, 0.0, 0.0], + [0.25, 0.0, 0.0], + [0.5, 0.0, 0.0], + [0.25, 0.25, 0.0], + [0.5, 0.25, 0.0], + [0.5, 0.5, 0.0], + [0.0, 0.0, 0.25], + [0.25, 0.0, 0.25], + [0.5, 0.0, 0.25], + [0.25, 0.25, 0.25], + [0.5, 0.25, 0.25], + [0.5, 0.5, 0.25], + [0.0, 0.0, 0.5], + [0.25, 0.0, 0.5], + [0.5, 0.0, 0.5], + [0.25, 0.25, 0.5], + [0.5, 0.25, 0.5], + [0.5, 0.5, 0.5], + ], + atol=1e-8, + ) -def test_GridPoints_SnO2_with_rotations_MP(ph_sno2): +def test_GridPoints_SnO2_with_rotations_MP(ph_sno2: Phonopy): + """Test of GridPoints with non-gamma-centre mesh and rotations from SnO2.""" rec_lat = np.linalg.inv(ph_sno2.primitive.cell) - rotations = ph_sno2.primitive_symmetry.get_pointgroup_operations() - gp = GridPoints([4, 4, 4], rec_lat, rotations=rotations, - is_gamma_center=False) - np.testing.assert_array_equal( - gp.ir_grid_points, [0, 1, 5, 16, 17, 21]) + rotations = ph_sno2.primitive_symmetry.pointgroup_operations + gp = GridPoints([4, 4, 4], rec_lat, rotations=rotations, is_gamma_center=False) + np.testing.assert_array_equal(gp.ir_grid_points, [0, 1, 5, 16, 17, 21]) np.testing.assert_array_equal(gp.weights, [8, 16, 8, 8, 16, 8]) np.testing.assert_array_equal( gp.grid_mapping_table, - [0, 1, 1, 0, 1, 5, 5, 1, 1, 5, - 5, 1, 0, 1, 1, 0, 16, 17, 17, 16, - 17, 21, 21, 17, 17, 21, 21, 17, 16, 17, - 17, 16, 16, 17, 17, 16, 17, 21, 21, 17, - 17, 21, 21, 17, 16, 17, 17, 16, 0, 1, - 1, 0, 1, 5, 5, 1, 1, 5, 5, 1, - 0, 1, 1, 0]) + [ + 0, + 1, + 1, + 0, + 1, + 5, + 5, + 1, + 1, + 5, + 5, + 1, + 0, + 1, + 1, + 0, + 16, + 17, + 17, + 16, + 17, + 21, + 21, + 17, + 17, + 21, + 21, + 17, + 16, + 17, + 17, + 16, + 16, + 17, + 17, + 16, + 17, + 21, + 21, + 17, + 17, + 21, + 21, + 17, + 16, + 17, + 17, + 16, + 0, + 1, + 1, + 0, + 1, + 5, + 5, + 1, + 1, + 5, + 5, + 1, + 0, + 1, + 1, + 0, + ], + ) np.testing.assert_allclose( gp.qpoints, - [[0.125, 0.125, 0.125], - [0.375, 0.125, 0.125], - [0.375, 0.375, 0.125], - [0.125, 0.125, 0.375], - [0.375, 0.125, 0.375], - [0.375, 0.375, 0.375]], atol=1e-8) + [ + [0.125, 0.125, 0.125], + [0.375, 0.125, 0.125], + [0.375, 0.375, 0.125], + [0.125, 0.125, 0.375], + [0.375, 0.125, 0.375], + [0.375, 0.375, 0.375], + ], + atol=1e-8, + ) @pytest.mark.parametrize("suggest", [True, False]) -def test_GeneralizedRegularGridPoints(ph_tio2, suggest): - grgp = GeneralizedRegularGridPoints(ph_tio2.unitcell, - 60, - suggest=suggest, - x_fastest=False) +def test_SNF_from_GeneralizedRegularGridPoints(ph_tio2: Phonopy, suggest): + """Test for grid rotation matrix and SNF by TiO2.""" + grgp = GeneralizedRegularGridPoints( + ph_tio2.unitcell, 60, suggest=suggest, x_fastest=False + ) if suggest: np.testing.assert_array_equal( - grgp.grid_matrix, [[0, 16, 16], [16, 0, 16], [6, 6, 0]]) - np.testing.assert_array_equal( - grgp.snf.P, [[0, -1, 3], [1, 0, 0], [-3, 3, -8]]) - np.testing.assert_array_equal( - grgp.snf.D, [[2, 0, 0], [0, 16, 0], [0, 0, 96]]) - np.testing.assert_array_equal( - grgp.snf.Q, [[1, 8, 17], [0, 0, -1], [0, 1, 1]]) + grgp.grid_matrix, [[0, 16, 16], [16, 0, 16], [6, 6, 0]] + ) + np.testing.assert_array_equal(grgp.snf.P, [[0, -1, 3], [1, 0, 0], [-3, 3, -8]]) + np.testing.assert_array_equal(grgp.snf.D, [[2, 0, 0], [0, 16, 0], [0, 0, 96]]) + np.testing.assert_array_equal(grgp.snf.Q, [[1, 8, 17], [0, 0, -1], [0, 1, 1]]) np.testing.assert_allclose( grgp.transformation_matrix, - [[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]]) + [[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]], + ) assert (grgp.grid_address[253] == [0, 2, 61]).all() - np.testing.assert_allclose(grgp.qpoints[253], - [-0.19791667, 0.36458333, -0.23958333]) - np.testing.assert_array_equal(grgp.reciprocal_operations[1], - [[9, 10, 3], [8, 9, 3], [-48, -54, -17]]) + np.testing.assert_allclose( + grgp.qpoints[253], [-0.19791667, 0.36458333, -0.23958333] + ) + np.testing.assert_array_equal( + grgp.reciprocal_operations[1], [[9, 10, 3], [8, 9, 3], [-48, -54, -17]] + ) else: np.testing.assert_array_equal( - grgp.grid_matrix, [[16, 0, 0], [0, 16, 0], [0, 0, 6]]) + grgp.grid_matrix, [[16, 0, 0], [0, 16, 0], [0, 0, 6]] + ) + np.testing.assert_array_equal(grgp.snf.P, [[1, 0, -3], [0, -1, 0], [-3, 0, 8]]) + np.testing.assert_array_equal(grgp.snf.D, [[2, 0, 0], [0, 16, 0], [0, 0, 48]]) np.testing.assert_array_equal( - grgp.snf.P, [[1, 0, -3], [0, -1, 0], [-3, 0, 8]]) - np.testing.assert_array_equal( - grgp.snf.D, [[2, 0, 0], [0, 16, 0], [0, 0, 48]]) - np.testing.assert_array_equal( - grgp.snf.Q, [[-1, 0, -9], [0, -1, 0], [-1, 0, -8]]) + grgp.snf.Q, [[-1, 0, -9], [0, -1, 0], [-1, 0, -8]] + ) np.testing.assert_allclose(grgp.transformation_matrix, np.eye(3)) assert (grgp.grid_address[253] == [0, 5, 13]).all() - np.testing.assert_allclose(grgp.qpoints[253], - [-0.4375, -0.3125, -0.16666667]) - np.testing.assert_array_equal(grgp.reciprocal_operations[1], - [[9, -1, 3], [-8, 0, -3], [-24, 3, -8]]) + np.testing.assert_allclose(grgp.qpoints[253], [-0.4375, -0.3125, -0.16666667]) + np.testing.assert_array_equal( + grgp.reciprocal_operations[1], [[9, -1, 3], [-8, 0, -3], [-24, 3, -8]] + ) @pytest.mark.parametrize("suggest", [True, False]) def test_GeneralizedRegularGridPoints_rotations_tio2(ph_tio2, suggest): + """Test for GeneralizedRegularGridPoints by TiO2.""" matches = _get_matches(ph_tio2, suggest, True) if suggest: - matches_ref = [0, 29, 58, 67, 96, 5, 34, 43, 72, 81, - 10, 39, 48, 77, 86, 15, 24, 53, 62, 91, - 38, 47, 76, 85, 14, 23, 52, 61, 90, 19, - 28, 57, 66, 95, 4, 33, 42, 71, 80, 9, - 56, 65, 94, 3, 32, 41, 70, 99, 8, 37, - 46, 75, 84, 13, 22, 51, 60, 89, 18, 27, - 74, 83, 12, 21, 50, 79, 88, 17, 26, 55, - 64, 93, 2, 31, 40, 69, 98, 7, 36, 45, - 92, 1, 30, 59, 68, 97, 6, 35, 44, 73, - 82, 11, 20, 49, 78, 87, 16, 25, 54, 63] + matches_ref = [ + 0, + 29, + 58, + 67, + 96, + 5, + 34, + 43, + 72, + 81, + 10, + 39, + 48, + 77, + 86, + 15, + 24, + 53, + 62, + 91, + 38, + 47, + 76, + 85, + 14, + 23, + 52, + 61, + 90, + 19, + 28, + 57, + 66, + 95, + 4, + 33, + 42, + 71, + 80, + 9, + 56, + 65, + 94, + 3, + 32, + 41, + 70, + 99, + 8, + 37, + 46, + 75, + 84, + 13, + 22, + 51, + 60, + 89, + 18, + 27, + 74, + 83, + 12, + 21, + 50, + 79, + 88, + 17, + 26, + 55, + 64, + 93, + 2, + 31, + 40, + 69, + 98, + 7, + 36, + 45, + 92, + 1, + 30, + 59, + 68, + 97, + 6, + 35, + 44, + 73, + 82, + 11, + 20, + 49, + 78, + 87, + 16, + 25, + 54, + 63, + ] else: - matches_ref = [0, 25, 40, 15, 30, 5, 20, 45, 10, 35, 2, - 27, 42, 17, 32, 7, 22, 47, 12, 37, 4, - 29, 44, 19, 34, 9, 24, 49, 14, 39, 6, - 21, 46, 11, 36, 1, 26, 41, 16, 31, 8, - 23, 48, 13, 38, 3, 28, 43, 18, 33] + matches_ref = [ + 0, + 25, + 40, + 15, + 30, + 5, + 20, + 45, + 10, + 35, + 2, + 27, + 42, + 17, + 32, + 7, + 22, + 47, + 12, + 37, + 4, + 29, + 44, + 19, + 34, + 9, + 24, + 49, + 14, + 39, + 6, + 21, + 46, + 11, + 36, + 1, + 26, + 41, + 16, + 31, + 8, + 23, + 48, + 13, + 38, + 3, + 28, + 43, + 18, + 33, + ] np.testing.assert_array_equal(matches, matches_ref) @pytest.mark.parametrize("suggest", [True, False]) @pytest.mark.parametrize("is_time_reversal", [True, False]) -def test_GeneralizedRegularGridPoints_rotations_zr3n4(ph_zr3n4, - suggest, - is_time_reversal): - """Non-centrosymmetric Zr3N4""" +def test_GeneralizedRegularGridPoints_rotations_zr3n4( + ph_zr3n4, suggest, is_time_reversal +): + """Test for GeneralizedRegularGridPoints by non-centrosymmetric Zr3N4.""" matches = _get_matches(ph_zr3n4, suggest, is_time_reversal) if suggest: - matches_ref = [0, 17, 10, 3, 14, 7, 29, 22, 33, 26, - 19, 30, 52, 45, 38, 49, 42, 41, 36, 53, - 46, 39, 50, 43, 11, 4, 15, 8, 1, 12, - 34, 27, 20, 31, 24, 23, 18, 35, 28, 21, - 32, 25, 47, 40, 51, 44, 37, 48, 16, 9, - 2, 13, 6, 5] + matches_ref = [ + 0, + 17, + 10, + 3, + 14, + 7, + 29, + 22, + 33, + 26, + 19, + 30, + 52, + 45, + 38, + 49, + 42, + 41, + 36, + 53, + 46, + 39, + 50, + 43, + 11, + 4, + 15, + 8, + 1, + 12, + 34, + 27, + 20, + 31, + 24, + 23, + 18, + 35, + 28, + 21, + 32, + 25, + 47, + 40, + 51, + 44, + 37, + 48, + 16, + 9, + 2, + 13, + 6, + 5, + ] else: - matches_ref = [0, 2, 1, 9, 11, 10, 18, 20, 19, 6, - 8, 7, 15, 17, 16, 24, 26, 25, 3, 5, - 4, 12, 14, 13, 21, 23, 22] + matches_ref = [ + 0, + 2, + 1, + 9, + 11, + 10, + 18, + 20, + 19, + 6, + 8, + 7, + 15, + 17, + 16, + 24, + 26, + 25, + 3, + 5, + 4, + 12, + 14, + 13, + 21, + 23, + 22, + ] np.testing.assert_array_equal(matches, matches_ref) def _get_matches(ph, suggest, is_time_reversal): - grgp = GeneralizedRegularGridPoints(ph.unitcell, - 20, - suggest=suggest, - is_time_reversal=is_time_reversal, - x_fastest=False) + grgp = GeneralizedRegularGridPoints( + ph.unitcell, + 20, + suggest=suggest, + is_time_reversal=is_time_reversal, + x_fastest=False, + ) rot_address = np.dot(grgp.grid_address, grgp.reciprocal_operations[1]) diag_n = np.diagonal(grgp.snf.D) rot_address %= diag_n @@ -271,21 +699,18 @@ def _get_matches(ph, suggest, is_time_reversal): return matches -def test_watch_GeneralizedRegularGridPoints(ph_tio2, helper_methods): - from phonopy.structure.atoms import PhonopyAtoms - from phonopy.interface.phonopy_yaml import read_cell_yaml - grgp = GeneralizedRegularGridPoints(ph_tio2.unitcell, - 10, - x_fastest=False) +def test_watch_GeneralizedRegularGridPoints(ph_tio2: Phonopy, helper_methods): + """Test for q-points positions obtained from GeneralizedRegularGridPoints.""" + grgp = GeneralizedRegularGridPoints(ph_tio2.unitcell, 10, x_fastest=False) tmat = grgp.transformation_matrix # direct basis vectors in row vectors plat = np.dot(tmat.T, ph_tio2.unitcell.cell) # reciprocal basis vectors in row vectors (10 times magnified) rec_plat = np.linalg.inv(plat).T * 10 - nums = [1, ] * len(grgp.qpoints) - cell = PhonopyAtoms(cell=rec_plat, - scaled_positions=grgp.qpoints, - numbers=nums) + nums = [ + 1, + ] * len(grgp.qpoints) + cell = PhonopyAtoms(cell=rec_plat, scaled_positions=grgp.qpoints, numbers=nums) yaml_filename = os.path.join(current_dir, "tio2_qpoints.yaml") cell_ref = read_cell_yaml(yaml_filename) helper_methods.compare_cells(cell, cell_ref) diff --git a/test/structure/test_symmetry.py b/test/structure/test_symmetry.py index 15c1ddee..1bdbee95 100644 --- a/test/structure/test_symmetry.py +++ b/test/structure/test_symmetry.py @@ -1,14 +1,17 @@ +"""Tests for symmetry tools.""" import numpy as np -from phonopy.structure.symmetry import ( - Symmetry, symmetrize_borns_and_epsilon, _get_mapping_between_cells, - collect_unique_rotations) -from phonopy.structure.cells import get_supercell -import os -data_dir = os.path.dirname(os.path.abspath(__file__)) +from phonopy.structure.cells import get_supercell +from phonopy.structure.symmetry import ( + Symmetry, + _get_mapping_between_cells, + collect_unique_rotations, + symmetrize_borns_and_epsilon, +) def test_get_map_operations(convcell_nacl): + """Test get_map_operations().""" symprec = 1e-5 cell = convcell_nacl scell = get_supercell(cell, np.diag([2, 2, 2]), symprec=symprec) @@ -22,8 +25,8 @@ def test_get_map_operations(convcell_nacl): # assert (map_ops == map_ops_old).all() map_atoms = symmetry.get_map_atoms() positions = scell.scaled_positions - rotations = symmetry.symmetry_operations['rotations'] - translations = symmetry.symmetry_operations['translations'] + rotations = symmetry.symmetry_operations["rotations"] + translations = symmetry.symmetry_operations["translations"] for i, (op_i, atom_i) in enumerate(zip(map_ops, map_atoms)): r_pos = np.dot(rotations[op_i], positions[i]) + translations[op_i] diff = positions[atom_i] - r_pos @@ -32,29 +35,27 @@ def test_get_map_operations(convcell_nacl): def test_magmom(convcell_cr): + """Test symmetry search with hmagnetic moments.""" symprec = 1e-5 cell = convcell_cr symmetry_nonspin = Symmetry(cell, symprec=symprec) atom_map_nonspin = symmetry_nonspin.get_map_atoms() - len_sym_nonspin = len( - symmetry_nonspin.get_symmetry_operations()['rotations']) + len_sym_nonspin = len(symmetry_nonspin.symmetry_operations["rotations"]) spin = [1, -1] cell_withspin = cell.copy() - cell_withspin.set_magnetic_moments(spin) + cell_withspin.magnetic_moments = spin symmetry_withspin = Symmetry(cell_withspin, symprec=symprec) atom_map_withspin = symmetry_withspin.get_map_atoms() - len_sym_withspin = len( - symmetry_withspin.get_symmetry_operations()['rotations']) + len_sym_withspin = len(symmetry_withspin.symmetry_operations["rotations"]) broken_spin = [1, -2] cell_brokenspin = cell.copy() cell_brokenspin = cell.copy() - cell_brokenspin.set_magnetic_moments(broken_spin) + cell_brokenspin.magnetic_moments = broken_spin symmetry_brokenspin = Symmetry(cell_brokenspin, symprec=symprec) atom_map_brokenspin = symmetry_brokenspin.get_map_atoms() - len_sym_brokenspin = len( - symmetry_brokenspin.get_symmetry_operations()['rotations']) + len_sym_brokenspin = len(symmetry_brokenspin.symmetry_operations["rotations"]) assert (atom_map_nonspin == atom_map_withspin).all() assert (atom_map_nonspin != atom_map_brokenspin).any() @@ -63,26 +64,32 @@ def test_magmom(convcell_cr): def test_symmetrize_borns_and_epsilon_nacl(ph_nacl): + """Test symmetrization of Born charges and dielectric tensors by NaCl.""" nac_params = ph_nacl.nac_params borns, epsilon = symmetrize_borns_and_epsilon( - nac_params['born'], nac_params['dielectric'], ph_nacl.primitive) - np.testing.assert_allclose(borns, nac_params['born'], atol=1e-8) - np.testing.assert_allclose(epsilon, nac_params['dielectric'], atol=1e-8) + nac_params["born"], nac_params["dielectric"], ph_nacl.primitive + ) + np.testing.assert_allclose(borns, nac_params["born"], atol=1e-8) + np.testing.assert_allclose(epsilon, nac_params["dielectric"], atol=1e-8) def test_symmetrize_borns_and_epsilon_tio2(ph_tio2): + """Test symmetrization of Born charges and dielectric tensors by TiO2.""" nac_params = ph_tio2.nac_params borns, epsilon = symmetrize_borns_and_epsilon( - nac_params['born'], nac_params['dielectric'], ph_tio2.primitive) + nac_params["born"], nac_params["dielectric"], ph_tio2.primitive + ) # np.testing.assert_allclose(borns, nac_params['born'], atol=1e-8) - np.testing.assert_allclose(epsilon, nac_params['dielectric'], atol=1e-8) + np.testing.assert_allclose(epsilon, nac_params["dielectric"], atol=1e-8) def test_Symmetry_pointgroup(ph_tio2): - assert ph_tio2.symmetry.pointgroup_symbol == r'4/mmm' + """Test for point group symbol.""" + assert ph_tio2.symmetry.pointgroup_symbol == r"4/mmm" def test_with_pmat_and_smat(ph_nacl): + """Test Born charges and dielectric tensor symmetrization with pmat and smat.""" pcell = ph_nacl.primitive scell = ph_nacl.supercell idx = [scell.u2u_map[i] for i in scell.s2u_map[pcell.p2s_map]] @@ -92,12 +99,14 @@ def test_with_pmat_and_smat(ph_nacl): uepsilon, ph_nacl.unitcell, primitive_matrix=ph_nacl.primitive_matrix, - supercell_matrix=ph_nacl.supercell_matrix) + supercell_matrix=ph_nacl.supercell_matrix, + ) np.testing.assert_allclose(borns, uborns[idx], atol=1e-8) np.testing.assert_allclose(epsilon, uepsilon, atol=1e-8) def test_with_pcell(ph_nacl): + """Test Born charges and dielectric tensor symmetrization with pcell.""" pcell = ph_nacl.primitive scell = ph_nacl.supercell idx = [scell.u2u_map[i] for i in scell.s2u_map[pcell.p2s_map]] @@ -106,28 +115,99 @@ def test_with_pcell(ph_nacl): uborns, uepsilon = _get_nac_params_in_unitcell(ph_nacl) borns, epsilon = symmetrize_borns_and_epsilon( - uborns, uepsilon, ph_nacl.unitcell, primitive=pcell) + uborns, uepsilon, ph_nacl.unitcell, primitive=pcell + ) np.testing.assert_allclose(borns, uborns[idx][idx2], atol=1e-8) np.testing.assert_allclose(epsilon, uepsilon, atol=1e-8) def test_site_symmetry(ph_sno2): + """Test site symmetry operations.""" site_sym0 = ph_sno2.symmetry.get_site_symmetry(0) - ref0 = [1, 0, 0, 0, 1, 0, 0, 0, 1, - 0, -1, 0, -1, 0, 0, 0, 0, 1, - 1, 0, 0, 0, 1, 0, 0, 0, -1, - 0, -1, 0, -1, 0, 0, 0, 0, -1] + ref0 = [ + 1, + 0, + 0, + 0, + 1, + 0, + 0, + 0, + 1, + 0, + -1, + 0, + -1, + 0, + 0, + 0, + 0, + 1, + 1, + 0, + 0, + 0, + 1, + 0, + 0, + 0, + -1, + 0, + -1, + 0, + -1, + 0, + 0, + 0, + 0, + -1, + ] site_sym36 = ph_sno2.symmetry.get_site_symmetry(36) - ref36 = [1, 0, 0, 0, 1, 0, 0, 0, 1, - 1, 0, 0, 0, 1, 0, 0, 0, -1, - 0, 1, 0, 1, 0, 0, 0, 0, 1, - 0, 1, 0, 1, 0, 0, 0, 0, -1] + ref36 = [ + 1, + 0, + 0, + 0, + 1, + 0, + 0, + 0, + 1, + 1, + 0, + 0, + 0, + 1, + 0, + 0, + 0, + -1, + 0, + 1, + 0, + 1, + 0, + 0, + 0, + 0, + 1, + 0, + 1, + 0, + 1, + 0, + 0, + 0, + 0, + -1, + ] np.testing.assert_array_equal(site_sym0.ravel(), ref0) np.testing.assert_array_equal(site_sym36.ravel(), ref36) -def test_collect__unique_rotations(ph_nacl): - rotations = ph_nacl.symmetry.symmetry_operations['rotations'] +def test_collect_unique_rotations(ph_nacl): + """Test collect_unique_rotations function.""" + rotations = ph_nacl.symmetry.symmetry_operations["rotations"] ptg = collect_unique_rotations(rotations) assert len(rotations) == 1536 assert len(ptg) == 48 @@ -135,7 +215,11 @@ def test_collect__unique_rotations(ph_nacl): def test_reciprocal_operations(ph_zr3n4): - """Zr3N4 is a non-centrosymmetric crystal""" + """Test reciprocal operations. + + Zr3N4 is a non-centrosymmetric crystal. + + """ ptg = ph_zr3n4.symmetry.pointgroup_operations rops = ph_zr3n4.symmetry.reciprocal_operations matches = [] @@ -155,8 +239,8 @@ def test_reciprocal_operations(ph_zr3n4): def _get_nac_params_in_unitcell(ph): nac_params = ph.nac_params - uepsilon = nac_params['dielectric'] - pborns = nac_params['born'] + uepsilon = nac_params["dielectric"] + pborns = nac_params["born"] s2p_map = ph.primitive.s2p_map p2p_map = ph.primitive.p2p_map s2pp_map = [p2p_map[i] for i in s2p_map] diff --git a/test/structure/test_tetrahedron_method.py b/test/structure/test_tetrahedron_method.py index d745d6a6..d45bd801 100644 --- a/test/structure/test_tetrahedron_method.py +++ b/test/structure/test_tetrahedron_method.py @@ -1,137 +1,1200 @@ +"""Tests for routines in tetrahedron_method.py.""" import numpy as np + from phonopy.structure.tetrahedron_method import ( get_all_tetrahedra_relative_grid_address, - get_tetrahedra_integration_weight) + get_tetrahedra_integration_weight, +) - -rel_ga_ref = [0, 0, 0, 1, 0, 0, 1, 1, 0, 1, 1, 1, - 0, 0, 0, 1, 0, 0, 1, 0, 1, 1, 1, 1, - 0, 0, 0, 0, 1, 0, 1, 1, 0, 1, 1, 1, - 0, 0, 0, 0, 1, 0, 0, 1, 1, 1, 1, 1, - 0, 0, 0, 0, 0, 1, 1, 0, 1, 1, 1, 1, - 0, 0, 0, 0, 0, 1, 0, 1, 1, 1, 1, 1, - 0, 0, 0, 0, 1, 0, 0, 1, 1, -1, 0, 0, - 0, 0, 0, 0, 0, 1, 0, 1, 1, -1, 0, 0, - 0, 0, 0, 1, 0, 0, 1, 0, 1, 0, -1, 0, - 0, 0, 0, 0, 0, 1, 1, 0, 1, 0, -1, 0, - 0, 0, 0, 0, 0, 1, -1, -1, 0, 0, -1, 0, - 0, 0, 0, 0, 0, 1, -1, -1, 0, -1, 0, 0, - 0, 0, 0, 1, 0, 0, 1, 1, 0, 0, 0, -1, - 0, 0, 0, 0, 1, 0, 1, 1, 0, 0, 0, -1, - 0, 0, 0, 0, 1, 0, -1, 0, -1, 0, 0, -1, - 0, 0, 0, 0, 1, 0, -1, 0, -1, -1, 0, 0, - 0, 0, 0, 1, 0, 0, 0, -1, -1, 0, 0, -1, - 0, 0, 0, 1, 0, 0, 0, -1, -1, 0, -1, 0, - 0, 0, 0, -1, -1, -1, 0, -1, -1, 0, 0, -1, - 0, 0, 0, -1, -1, -1, 0, -1, -1, 0, -1, 0, - 0, 0, 0, -1, -1, -1, -1, 0, -1, 0, 0, -1, - 0, 0, 0, -1, -1, -1, -1, 0, -1, -1, 0, 0, - 0, 0, 0, -1, -1, -1, -1, -1, 0, 0, -1, 0, - 0, 0, 0, -1, -1, -1, -1, -1, 0, -1, 0, 0, - 0, 0, 0, 1, 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8.78939432, 8.66179133], - [8.31845176, 8.69248151, 8.57211855, 8.66179133], - [8.31845176, 8.3073908, 8.78939432, 8.66179133], - [8.31845176, 8.3073908, 8.16360975, 8.66179133], - [8.31845176, 8.15781566, 8.57211855, 8.66179133], - [8.31845176, 8.15781566, 8.16360975, 8.66179133], - [8.31845176, 8.3073908, 8.16360975, 7.23665561], - [8.31845176, 8.15781566, 8.16360975, 7.23665561], - [8.31845176, 8.69248151, 8.57211855, 8.25247917], - [8.31845176, 8.15781566, 8.57211855, 8.25247917], - [8.31845176, 8.15781566, 7.40609306, 8.25247917], - [8.31845176, 8.15781566, 7.40609306, 7.23665561], - [8.31845176, 8.69248151, 8.78939432, 8.55165578], - [8.31845176, 8.3073908, 8.78939432, 8.55165578], - [8.31845176, 8.3073908, 7.56474684, 8.55165578], - [8.31845176, 8.3073908, 7.56474684, 7.23665561], - [8.31845176, 8.69248151, 8.60076148, 8.55165578], - [8.31845176, 8.69248151, 8.60076148, 8.25247917], - [8.31845176, 7.72920193, 8.60076148, 8.55165578], - [8.31845176, 7.72920193, 8.60076148, 8.25247917], - [8.31845176, 7.72920193, 7.56474684, 8.55165578], - [8.31845176, 7.72920193, 7.56474684, 7.23665561], - [8.31845176, 7.72920193, 7.40609306, 8.25247917], - [8.31845176, 7.72920193, 7.40609306, 7.23665561]] +tetra_freqs = [ + [8.31845176, 8.69248151, 8.78939432, 8.66179133], + [8.31845176, 8.69248151, 8.57211855, 8.66179133], + [8.31845176, 8.3073908, 8.78939432, 8.66179133], + [8.31845176, 8.3073908, 8.16360975, 8.66179133], + [8.31845176, 8.15781566, 8.57211855, 8.66179133], + [8.31845176, 8.15781566, 8.16360975, 8.66179133], + [8.31845176, 8.3073908, 8.16360975, 7.23665561], + [8.31845176, 8.15781566, 8.16360975, 7.23665561], + [8.31845176, 8.69248151, 8.57211855, 8.25247917], + [8.31845176, 8.15781566, 8.57211855, 8.25247917], + [8.31845176, 8.15781566, 7.40609306, 8.25247917], + [8.31845176, 8.15781566, 7.40609306, 7.23665561], + [8.31845176, 8.69248151, 8.78939432, 8.55165578], + [8.31845176, 8.3073908, 8.78939432, 8.55165578], + [8.31845176, 8.3073908, 7.56474684, 8.55165578], + [8.31845176, 8.3073908, 7.56474684, 7.23665561], + [8.31845176, 8.69248151, 8.60076148, 8.55165578], + [8.31845176, 8.69248151, 8.60076148, 8.25247917], + [8.31845176, 7.72920193, 8.60076148, 8.55165578], + [8.31845176, 7.72920193, 8.60076148, 8.25247917], + [8.31845176, 7.72920193, 7.56474684, 8.55165578], + [8.31845176, 7.72920193, 7.56474684, 7.23665561], + [8.31845176, 7.72920193, 7.40609306, 8.25247917], + [8.31845176, 7.72920193, 7.40609306, 7.23665561], +] iw_I_ref = [0.37259443, 1.79993056] iw_J_ref = [0.05740597, 0.76331859] def test_get_all_tetrahedra_relative_grid_address(): + """Test of get_all_tetrahedra_relative_grid_address.""" rel_ga = get_all_tetrahedra_relative_grid_address() # for i, line in enumerate(rel_ga.reshape(-1, 12)): # print("%03d: " % i + "".join(["%d, " % v for v in line])) @@ -139,19 +1202,23 @@ def test_get_all_tetrahedra_relative_grid_address(): def test_get_tetrahedra_integration_weight(): - iw_I = get_tetrahedra_integration_weight(freqs, tetra_freqs, function='I') - iw_J = get_tetrahedra_integration_weight(freqs, tetra_freqs, function='J') + """Test of get_tetrahedra_integration_weight.""" + iw_I = get_tetrahedra_integration_weight(freqs, tetra_freqs, function="I") + iw_J = get_tetrahedra_integration_weight(freqs, tetra_freqs, function="J") np.testing.assert_allclose(iw_I_ref, iw_I, atol=1e-5) np.testing.assert_allclose(iw_J_ref, iw_J, atol=1e-5) def test_get_tetrahedra_integration_weight_one_freq(): + """Test of get_tetrahedra_integration_weight with float as first parameter.""" iw_I = [] iw_J = [] for i in range(2): - iw_I.append(get_tetrahedra_integration_weight( - freqs[i], tetra_freqs, function='I')) - iw_J.append(get_tetrahedra_integration_weight( - freqs[i], tetra_freqs, function='J')) + iw_I.append( + get_tetrahedra_integration_weight(freqs[i], tetra_freqs, function="I") + ) + iw_J.append( + get_tetrahedra_integration_weight(freqs[i], tetra_freqs, function="J") + ) np.testing.assert_allclose(iw_I_ref, iw_I, atol=1e-5) np.testing.assert_allclose(iw_J_ref, iw_J, atol=1e-5) diff --git a/test/unfolding/FORCE_SETS b/test/unfolding/FORCE_SETS index 319468a0..eb9f19a4 100644 --- a/test/unfolding/FORCE_SETS +++ b/test/unfolding/FORCE_SETS @@ -1,7 +1,7 @@ -64 -2 +64 +2 -1 +1 0.0100000000000000 0.0000000000000000 0.0000000000000000 -0.0180619400 0.0000000000 0.0000000000 0.0030240400 0.0000000000 0.0000000000 @@ -68,7 +68,7 @@ 0.0001936100 0.0000000000 -0.0000011800 -0.0002359000 0.0000000000 -0.0000000900 -33 +33 0.0100000000000000 0.0000000000000000 0.0000000000000000 -0.0000721800 -0.0004247300 -0.0004247300 -0.0000667600 0.0004272300 0.0004272300 diff --git a/test/unfolding/bin-unfolding.dat b/test/unfolding/bin-unfolding.dat index 823c8d13..d5831d17 100644 --- a/test/unfolding/bin-unfolding.dat +++ b/test/unfolding/bin-unfolding.dat @@ -35,4 +35,4 @@ 0.40000 2.87115 2.00000 0.40000 4.05241 2.00000 0.40000 4.72035 1.00000 - 0.40000 6.35900 1.00000 \ No newline at end of file + 0.40000 6.35900 1.00000 diff --git a/test/unfolding/bin-unfolding_to_atoms.dat b/test/unfolding/bin-unfolding_to_atoms.dat index fff9822c..cef3aa58 100644 --- a/test/unfolding/bin-unfolding_to_atoms.dat +++ b/test/unfolding/bin-unfolding_to_atoms.dat @@ -33,4 +33,4 @@ 0.40000 1.52610 0.01779 0.40000 2.63824 0.01387 0.40000 4.53531 1.98221 - 0.40000 6.86532 0.98613 \ No newline at end of file + 0.40000 6.86532 0.98613 diff --git a/test/unfolding/plot_band.py b/test/unfolding/plot_band.py index 81c14c02..40d0b363 100644 --- a/test/unfolding/plot_band.py +++ b/test/unfolding/plot_band.py @@ -1,6 +1,8 @@ -import numpy as np +"""Script to plot unfolding result.""" import sys + import matplotlib.pyplot as plt +import numpy as np if len(sys.argv) > 1: filename = sys.argv[1] @@ -10,6 +12,6 @@ else: x, y, z = np.loadtxt(filename).T idx = z.argsort() x, y, z = x[idx], y[idx], z[idx] -sc = plt.scatter(x, y, c=z, s=30, vmin=0, edgecolor=None, cmap='Greys') +sc = plt.scatter(x, y, c=z, s=30, vmin=0, edgecolor=None, cmap="Greys") plt.colorbar(sc) plt.show() diff --git a/test/unfolding/test_unfolding.py b/test/unfolding/test_unfolding.py index 06ece962..fa0fcd22 100644 --- a/test/unfolding/test_unfolding.py +++ b/test/unfolding/test_unfolding.py @@ -1,14 +1,16 @@ -import numpy as np -from phonopy import Phonopy -from phonopy.unfolding import Unfolding -# from phonopy.interface.vasp import write_vasp +"""Tests for band unfolding calculations.""" import os +import numpy as np + +from phonopy import Phonopy +from phonopy.unfolding.core import Unfolding + data_dir = os.path.dirname(os.path.abspath(__file__)) -def test_Unfolding_NaCl(ph_nacl): - """Test to reproduce proper band structure of primitive cell +def test_Unfolding_NaCl(ph_nacl: Phonopy): + """Test to reproduce proper band structure of primitive cell. Results are written to "bin-unfolding-test.dat". This data can be plotted by @@ -19,31 +21,36 @@ def test_Unfolding_NaCl(ph_nacl): The test is done with nd=10. """ - # ph = _get_phonon(ph_nacl) ph = ph_nacl nd = 10 - qpoints = np.array([[x, ] * 3 for x in range(nd)]) / float(nd) - 0.5 - unfolding_supercell_matrix = [[-2, 2, 2], - [2, -2, 2], - [2, 2, -2]] + qpoints = ( + np.array( + [ + [ + x, + ] + * 3 + for x in range(nd) + ] + ) + / float(nd) + - 0.5 + ) + unfolding_supercell_matrix = [[-2, 2, 2], [2, -2, 2], [2, 2, -2]] mapping = np.arange(len(ph.supercell), dtype=int) - unfolding = Unfolding(ph, - unfolding_supercell_matrix, - ph.supercell.scaled_positions, - mapping, - qpoints) + unfolding = Unfolding( + ph, unfolding_supercell_matrix, ph.supercell.scaled_positions, mapping, qpoints + ) unfolding.run() weights = _get_weights(unfolding, qpoints) # _write_weights(weights, "unfolding.dat") - filename_out = os.path.join(data_dir, "bin-unfolding-test.dat") - _compare(weights, - os.path.join(data_dir, "bin-unfolding.dat"), - filename_out=None) + # filename_out = os.path.join(data_dir, "bin-unfolding-test.dat") + _compare(weights, os.path.join(data_dir, "bin-unfolding.dat"), filename_out=None) -def test_Unfolding_SC(ph_nacl): - """Test to reproduce unfoled band structure +def test_Unfolding_SC(ph_nacl: Phonopy): + """Test to reproduce unfoled band structure. Atomic positions are considered as the lattice ponts. @@ -56,25 +63,34 @@ def test_Unfolding_SC(ph_nacl): The test is done with nd=10. """ - # ph = _get_phonon(ph_nacl) ph = ph_nacl nd = 10 - qpoints = np.array([[x, ] * 3 for x in range(nd)]) / float(nd) - 0.5 + qpoints = ( + np.array( + [ + [ + x, + ] + * 3 + for x in range(nd) + ] + ) + / float(nd) + - 0.5 + ) unfolding_supercell_matrix = np.diag([4, 4, 4]) mapping = np.arange(len(ph.supercell), dtype=int) - unfolding = Unfolding(ph, - unfolding_supercell_matrix, - ph.supercell.scaled_positions, - mapping, - qpoints) + unfolding = Unfolding( + ph, unfolding_supercell_matrix, ph.supercell.scaled_positions, mapping, qpoints + ) unfolding.run() weights = _get_weights(unfolding, qpoints) # _write_weights(weights, "unfolding_to_atoms.dat") - filename_out = os.path.join(data_dir, "bin-unfolding_to_atoms-test.dat") - _compare(weights, - os.path.join(data_dir, "bin-unfolding_to_atoms.dat"), - filename_out=None) + # filename_out = os.path.join(data_dir, "bin-unfolding_to_atoms-test.dat") + _compare( + weights, os.path.join(data_dir, "bin-unfolding_to_atoms.dat"), filename_out=None + ) def _compare(weights, filename, filename_out=None): @@ -99,14 +115,13 @@ def _get_weights(unfolding, qpoints): def _write_weights(weights, filename): - with open(filename, 'w') as w: - lines = ["%10.7f %10.7f %10.7f %12.7f %10.7f" % tuple(x) - for x in weights] + with open(filename, "w") as w: + lines = ["%10.7f %10.7f %10.7f %12.7f %10.7f" % tuple(x) for x in weights] w.write("\n".join(lines)) def _write_bin_data(bin_data, filename): - with open(filename, 'w') as w: + with open(filename, "w") as w: lines = ["%8.5f %8.5f %8.5f" % tuple(v) for v in bin_data] w.write("\n".join(lines)) @@ -149,12 +164,11 @@ def _binning(data): def _get_phonon(ph_in): ph = Phonopy(ph_in.supercell, supercell_matrix=[1, 1, 1]) ph.force_constants = ph_in.force_constants - born_elems = {s: ph_in.nac_params['born'][i] - for i, s in enumerate(ph_in.primitive.symbols)} + born_elems = { + s: ph_in.nac_params["born"][i] for i, s in enumerate(ph_in.primitive.symbols) + } born = [born_elems[s] for s in ph_in.supercell.symbols] - epsilon = ph_in.nac_params['dielectric'] - factors = ph_in.nac_params['factor'] - ph.nac_params = {'born': born, - 'factor': factors, - 'dielectric': epsilon} + epsilon = ph_in.nac_params["dielectric"] + factors = ph_in.nac_params["factor"] + ph.nac_params = {"born": born, "factor": factors, "dielectric": epsilon} return ph