mirror of https://gitlab.com/QEF/q-e.git
- aligning PWgui & QE-modes with 7.3.1
- version update for some INPUT_*.html|txt files - adding PP/Doc/INPUT_pw2wannier90.html|txt
This commit is contained in:
Tone Kokalj
parent
9c445fb099
commit
75b6515890
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@ -1,4 +1,3 @@
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________________________________________________________________________
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*** INSTALLATION instructions for PWgui ***
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@ -10,9 +9,9 @@ The PWgui package comes in two flavors:
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(i) SOURCE PACKAGE
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(ii) STANDALONE EXECUTABLE, which runs out of the box (but works
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only on the platform for which it has been built)
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only on the platform for which it was built)
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N.B.: for the usage of repository version of PWgui see the
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For the usage of the git repository version of PWgui, see the
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INSTALL.repository file
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________________________________________________________________________
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@ -20,39 +19,30 @@ ________________________________________________________________________
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(i) Installation instructions for SOURCE PACKAGE
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________________________________________________________________________
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To use the source package you need the required Tcl software, in
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particular Tcl + Tk + Itcl + Itk + Iwidgets. PWgui requires the Tcl/Tk
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version 8.4 or later. You may install the software from your OS
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distribution.
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The following Tcl/Tk packages are required to run PWgui: Tcl, Tk,
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Itcl, Itk, and Iwidgets. The Tcl/Tk version 8.4 or later is
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required.
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For example, for GNU/Linux Debian-based distributions, execute as root
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(or sudo):
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For GNU/Linux Debian-based distributions, these packages can be installed as:
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* apt-get update; apt-get install iwidgets4
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* sudo apt update; sudo apt install iwidgets4
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(this will install also tcl/tk/itcl/itk, because iwidgets depend on them).
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On fedora-based distributions, the analogous command is "dnf". Hence:
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On Fedora-based distributions, the analogous command is "dnf", i.e.:
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* dnf install iwidgets
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* sudo dnf update; sudo dnf install iwidgets
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Once your computer has all the needed software, your source package is
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ready to run. You only need to untar the PWgui source tarball, i.e.:
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This will also install tcl/tk/itcl/itk because iwidgets depend on them.
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* tar zxvf PWgui-<version>.tgz
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or
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* gunzip -c PWgui-<version>.tgz | tar xvf -
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Once these packages are installed, the PWgui source package is ready
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to run. Untar the PWgui source tarball, i.e.:
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where <version> stands for version number. To launch the PWgui
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program, type: pwgui.
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* tar zxvf PWgui-VERSION.tgz
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where VERSION stands for version number. To launch the PWgui program,
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type: pwgui.
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You may either add the PWgui root directory to your PATH or create a
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link to pwgui launcher from some directory that is on the PATH.
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If you would like to copy "pwgui" launcher (but it is more convenient
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to make a link instead, see above) to some common place, such as
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/usr/local/bin or /opt/bin, then you need to define the PWGUI
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environmental variable so that "pwgui" will be able to locate its root
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directory (i.e. source files).
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link to the pwgui executable from some directory that is on the PATH.
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________________________________________________________________________
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@ -60,22 +50,18 @@ ________________________________________________________________________
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(ii) Installation instructions for STANDALONE EXECUTABLE
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________________________________________________________________________
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The standalone executable is available for Linux platform and
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The standalone executables are available for Linux platform and
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occasionally also for Mac and Windows. They are available at
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http://www-k3.ijs.si/kokalj/pwgui
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For zipped pwgui-xxx.zip package do:
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For zipped pwgui-VERSION.zip package do:
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* unzip pwgui-xxx.zip
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* unzip pwgui-VERSION.zip
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For tar-gzipped pwgui-xxx.tgz package do either:
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For tar-gzipped pwgui-VERSION.tgz package do either:
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* tar zxvf pwgui-xxx.tgz
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or:
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* gunzip -c pwgui-xxx.tgz | tar xvf -
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To launch the program type either:
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To launch the program, type:
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* ./pwgui
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or
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* pwgui
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@ -4,19 +4,17 @@
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* * * from the QE repository * * *
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==============================================================================
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To make the PWgui fully functional do the following:
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To make the PWgui fully functional, do the following:
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Either:
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* from the QE root directory: make gui
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Or:
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* or from this directory (i.e. GUI/PWgui): make init
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* either in the QE root directory: make gui
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* or in this directory (i.e., GUI/PWgui): make init
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To run PWgui, type in this directory: ./pwgui
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* to run PWgui, type from this directory: ./pwgui
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BEWARE:
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To run the "pwgui" the required Tcl-related software is needed (see
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BEWARE:
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To run "pwgui", the required Tcl-related software is needed (see
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the INSTALL file).
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--
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Anton Kokalj (tone.kokalj@ijs.si), Jan 2022
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Anton Kokalj (tone.kokalj@ijs.si), Jan 2024
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@ -1,3 +1,7 @@
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Version: 7.x
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* PWgui-7.x corresponds to respective QE-7.x with respect to
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namelists, their input variables, and cards
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Version: 6.7
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* hp.x module added
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@ -7,43 +7,39 @@ This is the PWgui---a GUI for the PWscf set of programs within the
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open-source Quantum ESPRESSO suite for quantum simulation of materials
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(see http://www.quantum-espresso.org).
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PWgui is written in [incr Tcl], an extension of Tcl scripting language
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(hence no compilation is needed for the PWgui source package). However
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the package depends on the [incr Tcl] and related software. Therefore
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there are two possibilities:
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PWgui is written in [incr Tcl], an extension of Tcl scripting
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language, implying that compilation is not needed. However, it depends
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on the [incr Tcl] and related software. Therefore, there are two
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possibilities:
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(i) to use a source package if the required Tcl software is installed
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(i) to use a source package (requires the Tcl software, see the
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'INSTALL' file)
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(ii) to use a standalone executable which runs out of the
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box. Works only on the platforms for which executables have
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been built. They are available at http://www-k3.ijs.si/kokalj/pwgui
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See the file "INSTALL" for installation instructions.
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(ii) to use a standalone executable which runs out of the box. It
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works only on the platforms for which it was built. The
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executables are available at http://www-k3.ijs.si/kokalj/pwgui
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CURRENT STATUS
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--------------
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The main purpose of the PWgui is to facilitate the creation and
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manipulation (editing) of input files for Quantum ESPRESSO
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programs.
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It also provides a syntax checker and a formatted of input files
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(i.e. pwgui --reformat program input).
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The main purpose of PWgui is to facilitate the creation and
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manipulation (editing) of input files for Quantum ESPRESSO programs.
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It also provides a syntax checker and an input file formatter
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(i.e. pwgui --reformat PROGRAM INPUT).
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It is possible to run the supported QE programs by using the GUI. This
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feature requires to set the path of the QE executables via
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feature requires setting the path of the QE executables via the
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"File-->Settings" menu (tab: PWscf settings).
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The GUI can also use the XCRYSDEN program (http://www.xcrysden.org/)
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for the visualization of atomic structures from the pw.x input/output
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files, or for the visualization of properties calculated via the
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PWgui can also use the XCRYSDEN program (http://www.xcrysden.org/) for
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the visualization of atomic structures from the pw.x input/output
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files or for the visualization of properties calculated via the
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sequence: pw.x-->pp.x (when the property was saved into an XSF file).
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Currently, the following QE programs (modules) are supported:
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* pw.x
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* neb.x's neb.dat
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* neb.x
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* ph.x
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* pp.x
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* projwfc.x
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@ -113,4 +109,4 @@ following:
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--
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Anton Kokalj (tone.kokalj@ijs.si), Jan 2022
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Anton Kokalj (tone.kokalj@ijs.si), Feb 2024
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@ -9,7 +9,7 @@
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For QE developers: updating the PWgui modules
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---------------------------------------------
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If some new variables have been added to a given QE program, please
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When new input variables are added to a given QE program, please
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update corresponding module definition files, which are located in
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modules/ directory.
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@ -27,13 +27,13 @@ GUIB-definition language. Such a description provides two items: (i)
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it defines the input-syntax and concomitantly (ii) defines the GUI.
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The modules are located in the modules/ directory. Each module is
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located in its own directory. For example the PW.X module is located
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located in its own directory. For example, the PW.X module is located
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in directory modules/pw. The following files are located therein:
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* pw.tcl - the main module definition file, the rest of
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the files are sourced from it
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* pw-event.tcl - implementation of the event-driven mechanism
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* pw-help.tcl - help file describing all the pw.x variables
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* pw-help.tcl - help file describing the pw.x variables
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* commands.tcl - auxiliary commands used by file pw.tcl
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Hereafter such files are called "module definition files".
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@ -45,21 +45,21 @@ How to add a new module to PWgui
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Let's say we want to add a new module named "mymodule". We have to
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perform two tasks:
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(i) Write the Module Definition Files
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(i) Write the module definition files
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Create a directory: modules/mymodule, and therein a file
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mymodule.tcl. If needed, create also files: mymodule-event.tcl,
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mymodule-help.tcl, and commands.tcl.
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mymodule.tcl. If needed, create also mymodule-event.tcl,
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mymodule-help.tcl, and commands.tcl files.
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For the syntax of the module definition file see some existing
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For the syntax of the module definition file, see some existing
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modules. For example, see files in modules/pp (an easy example), or in
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modules/pw (a complex example). For further documentation see also:
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http://www-k3.ijs.si/kokalj/guib/documentation.html.
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(ii) Inform the GUI About New Module
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(ii) Inform the GUI about the new module
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Now we should edit the file src-tcl/pwscf.itcl, and add the following
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line on the proper place (search for addModule string):
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Edit the src-tcl/pwscf.itcl file, and add the following line on the
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proper place (search for addModule string):
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$gui addModule module mymodule "MyModule.X" \
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[file join $env(PWGUI) modules mymodule mymodule.tcl] {
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@ -67,9 +67,9 @@ $gui addModule module mymodule "MyModule.X" \
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}
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We can also add a documentation for the module. Let say that we have
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an INPUT_MYMODULE.txt file. We need to tranform it into a simple
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INPUT_MYMODULE.html file in the doc/ directory by editing the
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It is recommended to also add a documentation for the module. Let say
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that we have an INPUT_MYMODULE.txt file. We need to tranform it into a
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simple INPUT_MYMODULE.html file in the doc/ directory by editing the
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doc/Makefile file. Then we sould edit the src-tcl/pwscf.itcl file and
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add the following line on the proper place (search for addHelp
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string):
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@ -1,14 +1,14 @@
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Thanks to:
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Paolo Giannozi
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for adding ld.x module, among other things ...
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for adding ld1.x module, among other things
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Carlo Sbraccia:
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for making PWgui compatible with PWscf 2.1,
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for bug reports.
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for making PWgui compatible with PWscf 2.1 and
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for bug reports
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Carlo Cavazzoni, and Roberto Gori:
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for discussions and testing.
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for discussions and testing
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Stefano Baroni and the rest of the PWscf team:
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for showing interest in PWgui project.
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for showing interest in PWgui project
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@ -1,5 +1,5 @@
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* starkits' binary version does not parse well the command line
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options; -- must be passed and also pwgui header is always printed
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options
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* would be nice to have kind of beginner mode for more complex modules
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such as pw.x, where only the most common variable items would be
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@ -1 +1 @@
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7.2
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7.3.1
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Before Width: | Height: | Size: 328 KiB |
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Before Width: | Height: | Size: 236 KiB |
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Before Width: | Height: | Size: 208 KiB |
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Before Width: | Height: | Size: 256 KiB After Width: | Height: | Size: 256 KiB |
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@ -372,9 +372,13 @@ help lfcp -helpfmt helpdoc -helptext {
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<br><li> <em>Description:</em>
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</li>
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<blockquote><pre>
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If .TRUE. perform a constant bias potential (constant-mu)
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calculation with ESM method (assume_isolated = 'esm' and
|
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esm_bc = 'bc2' or 'bc3' must be set in SYSTEM namelist).
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If .TRUE. perform a constant bias potential (constant-mu) calculation with
|
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- ESM method (assume_isolated = 'esm' and esm_bc = 'bc2' or 'bc3' must be
|
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set in SYSTEM namelist) or
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- ESM-RISM method (assume_isolated = 'esm' and esm_bc = 'bc1' must be set
|
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set in SYSTEM namelist, and trism = .TRUE. must be set
|
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set in CONTROL namelist).
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"fcp_mu" gives the target Fermi energy.
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See the header of PW/src/fcp_module.f90 for documentation
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</pre></blockquote>
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@ -236,7 +236,11 @@ help dftd3_hess -helpfmt helpdoc -helptext {
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</li>
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<br><li> <em>Description:</em>
|
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</li>
|
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<blockquote><pre> File where the D3 dispersion hessian matrix is read.
|
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<blockquote><pre>
|
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File where the D3 dispersion hessian matrix is read. Set to
|
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'automatic.hess' to enable automatic mode (experimental). In
|
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this mode, D3 Hessian is computed if 'automatic.hess' file is
|
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missing.
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</pre></blockquote>
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</ul>
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@ -205,7 +205,8 @@ help iprint -helpfmt helpdoc -helptext {
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<br><li> <em>Description:</em>
|
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</li>
|
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<blockquote><pre>
|
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band energies are written every <i>iprint</i> iterations
|
||||
When "calculation" == 'md' (molecular dynamics)
|
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trajectory is written every <i>iprint</i> md steps.
|
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</pre></blockquote>
|
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</ul>
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|
@ -463,8 +464,15 @@ Reduces I/O but increases memory wrt the previous cases
|
|||
<dl style="margin-left: 1.5em;">
|
||||
<dt><tt><b>'nowf'</b> :</tt></dt>
|
||||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||||
save to disk only the xml data file,
|
||||
never save wavefunctions and charge density
|
||||
save to disk only the xml data file and the charge density
|
||||
at convergence, never save wavefunctions. Restarting from
|
||||
an interrupted calculation is not possible with this option.
|
||||
</pre></dd>
|
||||
</dl>
|
||||
<dl style="margin-left: 1.5em;">
|
||||
<dt><tt><b>'minimal'</b> :</tt></dt>
|
||||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||||
save to disk only the xml data file at convergence
|
||||
</pre></dd>
|
||||
</dl>
|
||||
<dl style="margin-left: 1.5em;">
|
||||
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|
@ -1146,11 +1154,14 @@ help starting_magnetization -helpfmt helpdoc -helptext {
|
|||
<br><li> <em>Description:</em>
|
||||
</li>
|
||||
<blockquote><pre>
|
||||
Starting spin polarization on atomic type 'i' in a spin
|
||||
polarized (LSDA or noncollinear/spin-orbit) calculation.
|
||||
For non-constrained calculations, the allowed values
|
||||
range between -1 (all spins down for the valence electrons
|
||||
of atom type 'i') to 1 (all spins up).
|
||||
Starting spin polarization on atomic type 'i' in a spin-polarized
|
||||
(LSDA or non-collinear/spin-orbit) calculation.
|
||||
The input values can have an absolute value greater than or equal to 1,
|
||||
which will be interpreted as the site's magnetic moment.
|
||||
Alternatively, the values can range between -1 and 1,
|
||||
which will be interpreted as the site magnetization per valence electron.
|
||||
For QE-v7.2 and older versions, only the second option is allowed.
|
||||
|
||||
If you expect a nonzero magnetization in your ground state,
|
||||
you MUST either specify a nonzero value for at least one
|
||||
atomic type, or constrain the magnetization using variable
|
||||
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|
@ -1998,22 +2009,28 @@ for treating the Coulomb potential divergencies at small q vectors.
|
|||
</pre>
|
||||
<dl style="margin-left: 1.5em;">
|
||||
<dt><tt><b>'gygi-baldereschi'</b> :</tt></dt>
|
||||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> appropriate for cubic and quasi-cubic supercells
|
||||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||||
appropriate for cubic and quasi-cubic supercells
|
||||
</pre></dd>
|
||||
</dl>
|
||||
<dl style="margin-left: 1.5em;">
|
||||
<dt><tt><b>'vcut_spherical'</b> :</tt></dt>
|
||||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> appropriate for cubic and quasi-cubic supercells
|
||||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||||
appropriate for cubic and quasi-cubic supercells
|
||||
(untested for non-orthogonal crystal axis)
|
||||
</pre></dd>
|
||||
</dl>
|
||||
<dl style="margin-left: 1.5em;">
|
||||
<dt><tt><b>'vcut_ws'</b> :</tt></dt>
|
||||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> appropriate for strongly anisotropic supercells, see also "ecutvcut".
|
||||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||||
appropriate for strongly anisotropic supercells, see also "ecutvcut"
|
||||
(untested for non-orthogonal crystal axis)
|
||||
</pre></dd>
|
||||
</dl>
|
||||
<dl style="margin-left: 1.5em;">
|
||||
<dt><tt><b>'none'</b> :</tt></dt>
|
||||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> sets Coulomb potential at G,q=0 to 0.0 (required for GAU-PBE)
|
||||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||||
sets Coulomb potential at G,q=0 to 0.0 (required for GAU-PBE)
|
||||
</pre></dd>
|
||||
</dl>
|
||||
</blockquote>
|
||||
|
|
@ -2127,11 +2144,6 @@ Hubbard manifold number. It is possible to specify up to
|
|||
three Hubbard manifolds per Hubbard atom. However, if you want
|
||||
to specify three manifolds then the second and the third manifolds
|
||||
will be considered as one effective manifold (see Doc/Hubbard_input.pdf)
|
||||
|
||||
Note: Hubbard_occ cannot be used together with fully-relativistic pseudopotentials
|
||||
(i.e. when noncolin=.true. and lspinorb=.true.) since this variable does not
|
||||
allow to distinguish between the occupied and unoccupied channels (this is
|
||||
needed when determining the atomic orbital offsets).
|
||||
</pre></blockquote>
|
||||
</ul>
|
||||
|
||||
|
|
|
|||
|
|
@ -101,10 +101,10 @@ module PW -title "PWSCF GUI: module PW.x" -script {
|
|||
var disk_io {
|
||||
-label "Disk Input/Output (disk_io):"
|
||||
-textvalue {
|
||||
high medium low nowf none
|
||||
high medium low nowf minimal none
|
||||
}
|
||||
-value {
|
||||
'high' 'medium' 'low' 'nowf' 'none'
|
||||
'high' 'medium' 'low' 'nowf' 'minimal' 'none'
|
||||
}
|
||||
-widget optionmenu
|
||||
}
|
||||
|
|
@ -123,7 +123,7 @@ module PW -title "PWSCF GUI: module PW.x" -script {
|
|||
}
|
||||
|
||||
var iprint {
|
||||
-label "Interval (in SCF iterations) for printing band energies (iprint):"
|
||||
-label "Interval of MD steps for printing trajectory (iprint):"
|
||||
-widget spinint
|
||||
-validate nonnegint
|
||||
}
|
||||
|
|
|
|||
Binary file not shown.
|
|
@ -2,24 +2,28 @@
|
|||
* * * README file for QE-modes * * *
|
||||
========================================================================
|
||||
|
||||
This is QE-modes package: an open-source collection of Emacs
|
||||
This is the QE-modes package: an open-source collection of Emacs
|
||||
major-modes for making the editing of Quantum ESPRESSO input files
|
||||
somewhat easier and more comfortable with Emacs editor.
|
||||
somewhat easier and more comfortable with the Emacs editor.
|
||||
|
||||
QE-modes is free software, released under the GNU General Public
|
||||
License. See: http://www.gnu.org/licenses/old-licenses/gpl-2.0.txt,
|
||||
QE-modes is free software released under the GNU General Public
|
||||
License. See: http://www.gnu.org/licenses/old-licenses/gpl-2.0.txt
|
||||
|
||||
|
||||
Quick installation instructions for the impatient:
|
||||
--------------------------------------------------
|
||||
|
||||
1. copy the qe-modes/ subdirectory into ~/.emacs.d/ directory
|
||||
(N.B.: use the install.sh script instead)
|
||||
|
||||
2. edit and append the qe-modes.emacs file to your ~/.emacs file
|
||||
1. To install QE-modes, type:
|
||||
|
||||
For more information about the installation and usage, see the file:
|
||||
Doc/user_guide.pdf
|
||||
./install.sh
|
||||
|
||||
This script copies the qe-modes/ subdirectory into the ~/.emacs.d/
|
||||
directory.
|
||||
|
||||
2. Edit and append the 'qe-modes.emacs' file to your ~/.emacs file.
|
||||
|
||||
For more information about the installation and usage, see the
|
||||
Doc/user_guide.pdf file.
|
||||
|
||||
|
||||
* * *
|
||||
|
|
|
|||
|
|
@ -13,7 +13,7 @@ To generate the QE-modes sources:
|
|||
make
|
||||
|
||||
which will create the *.el and *.elc files in qe-modes/ subdirectory.
|
||||
From this point on, see the either README file or Doc/user_guide.pdf.
|
||||
From this point on, see either the README file or Doc/user_guide.pdf.
|
||||
|
||||
|
||||
To generate the QE-modes tarball:
|
||||
|
|
|
|||
File diff suppressed because one or more lines are too long
File diff suppressed because it is too large
Load Diff
File diff suppressed because one or more lines are too long
|
|
@ -81,21 +81,21 @@
|
|||
(autoload 'pw-mode' "pw-mode.elc"
|
||||
"Major mode for editing Quantum ESPRESSO pw.x input files" t)
|
||||
|
||||
(autoload 'cp-mode' "cp-mode.elc"
|
||||
"Major mode for editing Quantum ESPRESSO cp.x input files" t)
|
||||
|
||||
(autoload 'pp-mode' "pp-mode.elc"
|
||||
"Major mode for editing Quantum ESPRESSO pp.x input files" t)
|
||||
|
||||
(autoload 'ld1-mode' "ld1-mode.elc"
|
||||
"Major mode for editing Quantum ESPRESSO ld1.x input files" t)
|
||||
|
||||
(autoload 'neb-mode' "neb-mode.elc"
|
||||
"Major mode for editing Quantum ESPRESSO neb.x input files" t)
|
||||
|
||||
(autoload 'pp-mode' "pp-mode.elc"
|
||||
"Major mode for editing Quantum ESPRESSO pp.x input files" t)
|
||||
|
||||
(autoload 'ph-mode' "ph-mode.elc"
|
||||
"Major mode for editing Quantum ESPRESSO ph.x input files" t)
|
||||
|
||||
(autoload 'cp-mode' "cp-mode.elc"
|
||||
"Major mode for editing Quantum ESPRESSO cp.x input files" t)
|
||||
|
||||
|
||||
|
||||
(provide 'qe-modes)
|
||||
|
|
|
|||
|
|
@ -46,7 +46,7 @@
|
|||
<tr><th style="margin: 3 3 3 10; background: #005789; background: linear-gradient(rgba(0,87,137,1),rgba(0,119,189,1)); color: #ffffee; ">
|
||||
<h1 style="margin: 10 10 10 15; text-align: left;"> Input File Description </h1>
|
||||
<h2 style="margin: 10 10 10 15; text-align: left;"> Program:
|
||||
dynmat.x / PHonon / Quantum ESPRESSO<span style="font-weight: normal;"> (version: 7.2)</span>
|
||||
dynmat.x / PHonon / Quantum ESPRESSO<span style="font-weight: normal;"> (version: 7.3.1)</span>
|
||||
</h2>
|
||||
</th></tr>
|
||||
<tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
|
||||
|
|
@ -376,7 +376,7 @@ coupling calculation.
|
|||
</td></tr>
|
||||
</table>
|
||||
<small>
|
||||
This file has been created by helpdoc utility on Sat Mar 18 19:08:11 CET 2023.
|
||||
This file has been created by helpdoc utility on Wed Feb 21 14:33:44 CET 2024.
|
||||
</small>
|
||||
</body>
|
||||
</html>
|
||||
|
|
|
|||
|
|
@ -3,7 +3,7 @@
|
|||
------------------------------------------------------------------------
|
||||
INPUT FILE DESCRIPTION
|
||||
|
||||
Program: dynmat.x / PHonon / Quantum ESPRESSO (version: 7.2)
|
||||
Program: dynmat.x / PHonon / Quantum ESPRESSO (version: 7.3.1)
|
||||
------------------------------------------------------------------------
|
||||
|
||||
|
||||
|
|
@ -202,4 +202,4 @@ NAMELIST: &INPUT
|
|||
===END OF NAMELIST======================================================
|
||||
|
||||
|
||||
This file has been created by helpdoc utility on Sat Mar 18 19:08:11 CET 2023
|
||||
This file has been created by helpdoc utility on Wed Feb 21 14:33:44 CET 2024
|
||||
|
|
|
|||
|
|
@ -46,7 +46,7 @@
|
|||
<tr><th style="margin: 3 3 3 10; background: #005789; background: linear-gradient(rgba(0,87,137,1),rgba(0,119,189,1)); color: #ffffee; ">
|
||||
<h1 style="margin: 10 10 10 15; text-align: left;"> Input File Description </h1>
|
||||
<h2 style="margin: 10 10 10 15; text-align: left;"> Program:
|
||||
matdyn.x / PHonon / Quantum ESPRESSO<span style="font-weight: normal;"> (version: 7.2)</span>
|
||||
matdyn.x / PHonon / Quantum ESPRESSO<span style="font-weight: normal;"> (version: 7.3.1)</span>
|
||||
</h2>
|
||||
</th></tr>
|
||||
<tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
|
||||
|
|
@ -765,7 +765,7 @@ if you want to have q = 0 results for two different directions
|
|||
</td></tr>
|
||||
</table>
|
||||
<small>
|
||||
This file has been created by helpdoc utility on Sat Mar 18 19:08:12 CET 2023.
|
||||
This file has been created by helpdoc utility on Wed Feb 21 14:33:45 CET 2024.
|
||||
</small>
|
||||
</body>
|
||||
</html>
|
||||
|
|
|
|||
|
|
@ -3,7 +3,7 @@
|
|||
------------------------------------------------------------------------
|
||||
INPUT FILE DESCRIPTION
|
||||
|
||||
Program: matdyn.x / PHonon / Quantum ESPRESSO (version: 7.2)
|
||||
Program: matdyn.x / PHonon / Quantum ESPRESSO (version: 7.3.1)
|
||||
------------------------------------------------------------------------
|
||||
|
||||
|
||||
|
|
@ -502,4 +502,4 @@ ________________________________________________________________________
|
|||
if you want to have q = 0 results for two different directions
|
||||
|
||||
|
||||
This file has been created by helpdoc utility on Sat Mar 18 19:08:12 CET 2023
|
||||
This file has been created by helpdoc utility on Wed Feb 21 14:33:45 CET 2024
|
||||
|
|
|
|||
|
|
@ -46,7 +46,7 @@
|
|||
<tr><th style="margin: 3 3 3 10; background: #005789; background: linear-gradient(rgba(0,87,137,1),rgba(0,119,189,1)); color: #ffffee; ">
|
||||
<h1 style="margin: 10 10 10 15; text-align: left;"> Input File Description </h1>
|
||||
<h2 style="margin: 10 10 10 15; text-align: left;"> Program:
|
||||
postahc.x / PHonon / Quantum ESPRESSO<span style="font-weight: normal;"> (version: 7.2)</span>
|
||||
postahc.x / PHonon / Quantum ESPRESSO<span style="font-weight: normal;"> (version: 7.3.1)</span>
|
||||
</h2>
|
||||
</th></tr>
|
||||
<tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
|
||||
|
|
@ -308,7 +308,7 @@ If .false., ahc_dw.bin file must be present in <a href="#ahc_dir">ahc_dir</a>.
|
|||
</td></tr>
|
||||
</table>
|
||||
<small>
|
||||
This file has been created by helpdoc utility on Sat Mar 18 19:08:12 CET 2023.
|
||||
This file has been created by helpdoc utility on Wed Feb 21 14:33:44 CET 2024.
|
||||
</small>
|
||||
</body>
|
||||
</html>
|
||||
|
|
|
|||
|
|
@ -3,7 +3,7 @@
|
|||
------------------------------------------------------------------------
|
||||
INPUT FILE DESCRIPTION
|
||||
|
||||
Program: postahc.x / PHonon / Quantum ESPRESSO (version: 7.2)
|
||||
Program: postahc.x / PHonon / Quantum ESPRESSO (version: 7.3.1)
|
||||
------------------------------------------------------------------------
|
||||
|
||||
|
||||
|
|
@ -150,4 +150,4 @@ NAMELIST: &INPUT
|
|||
===END OF NAMELIST======================================================
|
||||
|
||||
|
||||
This file has been created by helpdoc utility on Sat Mar 18 19:08:12 CET 2023
|
||||
This file has been created by helpdoc utility on Wed Feb 21 14:33:44 CET 2024
|
||||
|
|
|
|||
|
|
@ -46,7 +46,7 @@
|
|||
<tr><th style="margin: 3 3 3 10; background: #005789; background: linear-gradient(rgba(0,87,137,1),rgba(0,119,189,1)); color: #ffffee; ">
|
||||
<h1 style="margin: 10 10 10 15; text-align: left;"> Input File Description </h1>
|
||||
<h2 style="margin: 10 10 10 15; text-align: left;"> Program:
|
||||
q2r.x / PHonon / Quantum ESPRESSO<span style="font-weight: normal;"> (version: 7.2)</span>
|
||||
q2r.x / PHonon / Quantum ESPRESSO<span style="font-weight: normal;"> (version: 7.3.1)</span>
|
||||
</h2>
|
||||
</th></tr>
|
||||
<tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
|
||||
|
|
@ -323,7 +323,7 @@ long as <b>q=0 is the first</b>.
|
|||
</td></tr>
|
||||
</table>
|
||||
<small>
|
||||
This file has been created by helpdoc utility on Sat Mar 18 19:08:13 CET 2023.
|
||||
This file has been created by helpdoc utility on Wed Feb 21 14:33:44 CET 2024.
|
||||
</small>
|
||||
</body>
|
||||
</html>
|
||||
|
|
|
|||
|
|
@ -3,7 +3,7 @@
|
|||
------------------------------------------------------------------------
|
||||
INPUT FILE DESCRIPTION
|
||||
|
||||
Program: q2r.x / PHonon / Quantum ESPRESSO (version: 7.2)
|
||||
Program: q2r.x / PHonon / Quantum ESPRESSO (version: 7.3.1)
|
||||
------------------------------------------------------------------------
|
||||
|
||||
|
||||
|
|
@ -194,4 +194,4 @@ ________________________________________________________________________
|
|||
ENDIF
|
||||
________________________________________________________________________
|
||||
|
||||
This file has been created by helpdoc utility on Sat Mar 18 19:08:13 CET 2023
|
||||
This file has been created by helpdoc utility on Wed Feb 21 14:33:44 CET 2024
|
||||
|
|
|
|||
|
|
@ -0,0 +1,637 @@
|
|||
<html>
|
||||
<head>
|
||||
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
|
||||
<!-- *** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST *** --><meta http-equiv="Content-Style-Type" CONTENT="text/css">
|
||||
<style>
|
||||
body {
|
||||
background-color:#ffffff;
|
||||
font:normal 14px/1.8em arial, helvetica, sans-serif;
|
||||
width:900px;
|
||||
text-align:justify;
|
||||
margin: 30 10 10 30;
|
||||
}
|
||||
|
||||
h1 {
|
||||
font-size:24px;
|
||||
}
|
||||
|
||||
h2 {
|
||||
font-size:18px;
|
||||
}
|
||||
|
||||
h3 {
|
||||
font-size:16px;
|
||||
}
|
||||
pre, tt, code {
|
||||
font-size:14px;
|
||||
}
|
||||
.syntax, .syntax table {
|
||||
font-size:14px;
|
||||
}
|
||||
span.namelist {
|
||||
color: #214478;
|
||||
}
|
||||
span.card {
|
||||
color: #782167;
|
||||
}
|
||||
span.flag {
|
||||
color: #008000;
|
||||
font-weight: bold;
|
||||
}
|
||||
</style>
|
||||
<title>pw2wannier90.x: input description</title>
|
||||
</head>
|
||||
<body>
|
||||
<a name="__top__"></a><table style="border-width: 0; table-layout: auto; width: 100%; text-align: left; vertical-align: top; background: #00395a;">
|
||||
<tr><th style="margin: 3 3 3 10; background: #005789; background: linear-gradient(rgba(0,87,137,1),rgba(0,119,189,1)); color: #ffffee; ">
|
||||
<h1 style="margin: 10 10 10 15; text-align: left;"> Input File Description </h1>
|
||||
<h2 style="margin: 10 10 10 15; text-align: left;"> Program:
|
||||
pw2wannier90.x / PWscf / Quantum ESPRESSO<span style="font-weight: normal;"> (version: 7.3.1)</span>
|
||||
</h2>
|
||||
</th></tr>
|
||||
<tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
|
||||
<blockquote style="margin-bottom: 2em;">
|
||||
<h3>TABLE OF CONTENTS</h3>
|
||||
<blockquote>
|
||||
|
||||
|
||||
<p><a href="#idm3">INTRODUCTION</a></p>
|
||||
<p><a href="#idm8">&INPUTPP</a></p>
|
||||
<blockquote>
|
||||
<a href="#idm9">prefix</a> | <a href="#idm11">outdir</a> | <a href="#idm15">seedname</a> | <a href="#idm18">spin_component</a> | <a href="#idm21">wan_mode</a> | <a href="#idm24">write_unk</a> | <a href="#idm27">reduce_unk</a> | <a href="#idm32">reduce_unk_factor</a> | <a href="#idm39">wvfn_formatted</a> | <a href="#idm43">write_amn</a> | <a href="#idm46">scdm_proj</a> | <a href="#idm49">scdm_entanglement</a> | <a href="#idm52">scdm_mu</a> | <a href="#idm55">scdm_sigma</a> | <a href="#idm58">atom_proj</a> | <a href="#idm61">atom_proj_exclude</a> | <a href="#idm65">atom_proj_ext</a> | <a href="#idm70">atom_proj_dir</a> | <a href="#idm73">atom_proj_ortho</a> | <a href="#idm77">write_mmn</a> | <a href="#idm80">write_spn</a> | <a href="#idm83">spn_formatted</a> | <a href="#idm87">write_uHu</a> | <a href="#idm90">uHu_formatted</a> | <a href="#idm94">write_uIu</a> | <a href="#idm97">uIu_formatted</a> | <a href="#idm101">write_sHu</a> | <a href="#idm104">sHu_formatted</a> | <a href="#idm108">write_sIu</a> | <a href="#idm111">sIu_formatted</a> | <a href="#idm115">write_unkg</a> | <a href="#idm118">irr_bz</a> | <a href="#idm121">write_dmn</a> | <a href="#idm124">read_sym</a>
|
||||
</blockquote>
|
||||
</blockquote>
|
||||
</blockquote>
|
||||
<blockquote>
|
||||
<a name="idm3"></a><h3>INTRODUCTION</h3>
|
||||
<blockquote><pre>
|
||||
<b>Purpose of pw2wannier90.x:</b>
|
||||
Interface with wannier90 code to construct maximally localized Wannier functions.
|
||||
|
||||
The code reads the nnkp file which is generated by the wannier90.x postprocessing run,
|
||||
(wannier90.x -pp seedname). Then, it computes and writes initial projection,
|
||||
overlap matrices, energy eigenvalues, and several other quantities that are used by
|
||||
the wannier90 code.
|
||||
|
||||
<b>Structure of the input data:</b>
|
||||
============================
|
||||
|
||||
<b>&INPUTPP</b>
|
||||
...
|
||||
<b>/</b>
|
||||
</pre></blockquote>
|
||||
</blockquote>
|
||||
<a name="idm8"></a><a name="INPUTPP"></a><table border="0" width="100%" style="margin-bottom: 20;">
|
||||
<tr><th bgcolor="#ddcba6"><h2 style="margin: 10 10 10 15; text-align: left;"> Namelist: <span class="namelist"><span style="font-weight:normal">&</span>INPUTPP</span>
|
||||
</h2></th></tr>
|
||||
<tr><td style="text-align: left; background: #ffebc6; padding: 5 5 5 30; "><table style="border-color: #505087; border-style: solid; border-width: 0; margin-bottom: 10; table-layout: auto; width: 800;"><tbody><tr><td>
|
||||
<a name="idm9"></a><a name="prefix"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<tr>
|
||||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">prefix</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
prefix of files saved by program pw.x
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm11"></a><a name="outdir"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<tr>
|
||||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">outdir</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; ">
|
||||
value of the <tt>ESPRESSO_TMPDIR</tt> environment variable if set;
|
||||
current directory ('./') otherwise
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
directory containing the input data, i.e. the same as in pw.x
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm15"></a><a name="seedname"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<tr>
|
||||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">seedname</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">STRING</td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'wannier'
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Seedname for the wannier90 calculation.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm18"></a><a name="spin_component"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<tr>
|
||||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">spin_component</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">STRING</td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'none'
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Spin component.
|
||||
'up': spin up for collinear spin calculation
|
||||
'down': spin down for collinear spin calculation
|
||||
'none': for no-spin or non-collinear calculation
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm21"></a><a name="wan_mode"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<tr>
|
||||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">wan_mode</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">STRING</td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'standalone'
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
'standalone': for standalone execution of wannier90
|
||||
'library': for wannier90 library mode
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm24"></a><a name="write_unk"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<tr>
|
||||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">write_unk</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
if .TRUE. write the periodic part of the Bloch functions in real space for plotting
|
||||
the Wannier functions in wannier90.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm27"></a><a name="reduce_unk"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<tr>
|
||||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">reduce_unk</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
if .TRUE. reduce file-size (and resolution) of the real-space Bloch functions
|
||||
by a factor of <a href="#reduce_unk_factor">reduce_unk_factor</a> along each direction.
|
||||
Only relevant if <a href="#write_unk">write_unk</a> = .true.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm32"></a><a name="reduce_unk_factor"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<tr>
|
||||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">reduce_unk_factor</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 1 if <a href="#reduce_unk">reduce_unk</a> = .FALSE., 2 if <a href="#reduce_unk">reduce_unk</a> = .TRUE.
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
The reduction factor per direction for <a href="#reduce_unk">reduce_unk</a>. Default 2 means a reduction
|
||||
of 2x2x2 = 8 of the total number of grid points.
|
||||
Only relevant if <a href="#write_unk">write_unk</a> = .true.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm39"></a><a name="wvfn_formatted"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<tr>
|
||||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">wvfn_formatted</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
if .TRUE. write the wavefunctions in Fortran formatted form.
|
||||
Only relevant if <a href="#write_unk">write_unk</a> = .true.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm43"></a><a name="write_amn"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<tr>
|
||||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">write_amn</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .TRUE.
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Set to .false. if A(k) is not required.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm46"></a><a name="scdm_proj"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<tr>
|
||||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">scdm_proj</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Set to .true. to compute amn using the SCDM projection.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm49"></a><a name="scdm_entanglement"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<tr>
|
||||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">scdm_entanglement</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">STRING</td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> 'isolated'
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
'isolated': use SCDM for isolated bands.
|
||||
'erfc': use erfc function as the SCDM occupation for entanglement bands.
|
||||
'gaussian': use gaussian function as the SCDM occupation for entanglement bands.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm52"></a><a name="scdm_mu"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<tr>
|
||||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">scdm_mu</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Set to the chemical potential for the SCDM occupation.
|
||||
Only relevant if <a href="#scdm_entanglement">scdm_entanglement</a> = 'erfc' or 'gaussian'.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm55"></a><a name="scdm_sigma"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<tr>
|
||||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">scdm_sigma</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">REAL</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Set to the smearing for the SCDM occupation.
|
||||
Only relevant if <a href="#scdm_entanglement">scdm_entanglement</a> = 'erfc' or 'gaussian'.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm58"></a><a name="atom_proj"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<tr>
|
||||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">atom_proj</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Set to .true. to compute amn using the pseudo-atomic wavefunctions
|
||||
from pseudopotentials as the initial projection.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm61"></a><a name="atom_proj_exclude"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<tr>
|
||||
<th width="20%" style="white-space: nowrap; text-align: left; vertical-align: top; background: #ffff99; padding: 2 2 2 10; ">atom_proj_exclude(i), i=1,n_exclude_proj</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">INTEGER</td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> empty
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Set to the index of the pseudo-atomic wavefunctions to be excluded
|
||||
from the initial projection. This is useful for excluding the
|
||||
semicore states from the initial projection.
|
||||
Only relevant if <a href="#atom_proj">atom_proj</a> = .true.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm65"></a><a name="atom_proj_ext"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<tr>
|
||||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">atom_proj_ext</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Set to .true. to use the external pseudo-atomic wavefunctions
|
||||
from the files stored in <a href="#atom_proj_dir">atom_proj_dir</a> as the initial projection.
|
||||
Only relevant if <a href="#atom_proj">atom_proj</a> = .true.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm70"></a><a name="atom_proj_dir"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<tr>
|
||||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">atom_proj_dir</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">CHARACTER</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Set to the directory containing the external pseudo-atomic wavefunctions.
|
||||
The file names should be of the form SPECIES.dat, where SPECIES is the
|
||||
species name of the atom.
|
||||
For more details, see the wannier90 user guide and examples.
|
||||
Only relevant if <a href="#atom_proj_ext">atom_proj_ext</a> = .true.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm73"></a><a name="atom_proj_ortho"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<tr>
|
||||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">atom_proj_ortho</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .TRUE.
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Set to .true. to orthonormalize the pseudo-atomic wavefunctions
|
||||
before computing the inner product between Bloch states and
|
||||
the pseudo-atomic wavefunctions.
|
||||
It is recommended to keep this to .true., set it to .false. only
|
||||
if you know what you are doing.
|
||||
Only relevant if <a href="#atom_proj">atom_proj</a> = .true.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm77"></a><a name="write_mmn"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<tr>
|
||||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">write_mmn</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .TRUE.
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Set to .false. if M(k,b) is not required.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm80"></a><a name="write_spn"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<tr>
|
||||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">write_spn</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Set to .true. to write out the matrix elements of spin operator
|
||||
S between Bloch states (non-collinear spin calculation only).
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm83"></a><a name="spn_formatted"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<tr>
|
||||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">spn_formatted</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Set to .true. to write spn data as a formatted file.
|
||||
Only relevant if <a href="#write_spn">write_spn</a> = .true.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm87"></a><a name="write_uHu"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<tr>
|
||||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">write_uHu</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Set to .true. to write out the matrix elements of
|
||||
< unk+b1 | Hk | umk+b2 >.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm90"></a><a name="uHu_formatted"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<tr>
|
||||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">uHu_formatted</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Set to .true. to write uHu data as a Fortran formatted file.
|
||||
Only relevant if <a href="#write_uHu">write_uHu</a> = .true.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm94"></a><a name="write_uIu"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<tr>
|
||||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">write_uIu</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Set to .true. to write out the matrix elements of
|
||||
< unk+b1 | umk+b2 >.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm97"></a><a name="uIu_formatted"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<tr>
|
||||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">uIu_formatted</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Set to .true. to write uIu data as a Fortran formatted file.
|
||||
Only relevant if <a href="#write_uIu">write_uIu</a> = .true.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm101"></a><a name="write_sHu"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<tr>
|
||||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">write_sHu</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Set to .true. to write out the matrix elements of
|
||||
< unk | s H | umk+b >, which is used in the Ryoo's method
|
||||
to compute spin Hall conductivity. For more details, see the
|
||||
wannier90 user guide and examples.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm104"></a><a name="sHu_formatted"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<tr>
|
||||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">sHu_formatted</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Set to .true. to write sHu data as a Fortran formatted file.
|
||||
Only relevant if <a href="#write_sHu">write_sHu</a> = .true.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm108"></a><a name="write_sIu"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<tr>
|
||||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">write_sIu</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Set to .true. to write out the matrix elements of
|
||||
< unk | s | umk+b >, which is used in the Ryoo's method
|
||||
to compute spin Hall conductivity. For more details, see the
|
||||
wannier90 user guide and examples.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm111"></a><a name="sIu_formatted"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<tr>
|
||||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">sIu_formatted</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Set to .true. to write sIu data as a Fortran formatted file.
|
||||
Only relevant if <a href="#write_sIu">write_sIu</a> = .true.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm115"></a><a name="write_unkg"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<tr>
|
||||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">write_unkg</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Set to .true. to write the first few Fourier components of the
|
||||
periodic parts of the Bloch functions.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm118"></a><a name="irr_bz"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<tr>
|
||||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">irr_bz</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Set to .true. to use irreducible BZ for computing amn/mmn/eig
|
||||
files. To differentiate from the standard full BZ case, the
|
||||
files will use the extension names iamn/immn/ieig, respectively.
|
||||
For more details, see the wannier90 user guide and examples.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm121"></a><a name="write_dmn"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<tr>
|
||||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">write_dmn</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Set to .true. to construct symmetry-adapted Wannier functions.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
<a name="idm124"></a><a name="read_sym"></a><table width="100%" style="border-color: #b5b500; border-style: solid; border-width: 2; margin-bottom: 10; table-layout: auto; background-color: #FFFFFF;">
|
||||
<tr>
|
||||
<th align="left" valign="top" width="20%" style="background: #ffff99; padding: 2 2 2 10; ">read_sym</th>
|
||||
<td style="text-align: left; vertical-align: top; background: #ffffc3; padding: 2 2 2 5; ">LOGICAL</td>
|
||||
</tr>
|
||||
<tr>
|
||||
<td style="text-align: right; vertical-align: top; background: #ffffc3; padding: 2 10 2 10; "><i>Default:</i></td>
|
||||
<td style="text-align: left; vertical-align: top; background: #fff3d9; padding: 2 2 2 5; "> .FALSE.
|
||||
</td>
|
||||
</tr>
|
||||
<tr><td align="left" valign="top" colspan="2"><blockquote><pre style="margin-bottom: -1em;">
|
||||
Set to .true. to customize symmetry operations to be used in symmetry-adapted mode.
|
||||
When read_sym = .true., an additional input seedname.sym is required.
|
||||
Only relevant if <a href="#write_dmn">write_dmn</a> = .true.
|
||||
</pre></blockquote></td></tr>
|
||||
</table>
|
||||
<div align="right" style="margin-bottom: 5;">[<a href="#__top__">Back to Top</a>]</div>
|
||||
</td></tr></tbody></table></td></tr>
|
||||
</table>
|
||||
</td></tr>
|
||||
</table>
|
||||
<small>
|
||||
This file has been created by helpdoc utility on Wed Feb 21 13:53:11 CET 2024.
|
||||
</small>
|
||||
</body>
|
||||
</html>
|
||||
|
|
@ -0,0 +1,351 @@
|
|||
*** FILE AUTOMATICALLY CREATED: DO NOT EDIT, CHANGES WILL BE LOST ***
|
||||
|
||||
------------------------------------------------------------------------
|
||||
INPUT FILE DESCRIPTION
|
||||
|
||||
Program: pw2wannier90.x / PWscf / Quantum ESPRESSO (version: 7.3.1)
|
||||
------------------------------------------------------------------------
|
||||
|
||||
|
||||
Purpose of pw2wannier90.x:
|
||||
Interface with wannier90 code to construct maximally localized Wannier functions.
|
||||
|
||||
The code reads the nnkp file which is generated by the wannier90.x postprocessing run,
|
||||
(wannier90.x -pp seedname). Then, it computes and writes initial projection,
|
||||
overlap matrices, energy eigenvalues, and several other quantities that are used by
|
||||
the wannier90 code.
|
||||
|
||||
Structure of the input data:
|
||||
============================
|
||||
|
||||
&INPUTPP
|
||||
...
|
||||
/
|
||||
|
||||
|
||||
|
||||
========================================================================
|
||||
NAMELIST: &INPUTPP
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: prefix
|
||||
|
||||
Type: CHARACTER
|
||||
Description: prefix of files saved by program pw.x
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: outdir
|
||||
|
||||
Type: CHARACTER
|
||||
Description: directory containing the input data, i.e. the same as in pw.x
|
||||
Default: value of the ESPRESSO_TMPDIR environment variable if set;
|
||||
current directory ('./') otherwise
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: seedname
|
||||
|
||||
Type: STRING
|
||||
Description: Seedname for the wannier90 calculation.
|
||||
Default: 'wannier'
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: spin_component
|
||||
|
||||
Type: STRING
|
||||
Description: Spin component.
|
||||
'up': spin up for collinear spin calculation
|
||||
'down': spin down for collinear spin calculation
|
||||
'none': for no-spin or non-collinear calculation
|
||||
Default: 'none'
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: wan_mode
|
||||
|
||||
Type: STRING
|
||||
Description: 'standalone': for standalone execution of wannier90
|
||||
'library': for wannier90 library mode
|
||||
Default: 'standalone'
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: write_unk
|
||||
|
||||
Type: LOGICAL
|
||||
Description: if .TRUE. write the periodic part of the Bloch functions in real space for plotting
|
||||
the Wannier functions in wannier90.
|
||||
Default: .FALSE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: reduce_unk
|
||||
|
||||
Type: LOGICAL
|
||||
Description: if .TRUE. reduce file-size (and resolution) of the real-space Bloch functions
|
||||
by a factor of "reduce_unk_factor" along each direction.
|
||||
Only relevant if "write_unk" = .true.
|
||||
Default: .FALSE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: reduce_unk_factor
|
||||
|
||||
Type: INTEGER
|
||||
Description: The reduction factor per direction for "reduce_unk". Default 2 means a reduction
|
||||
of 2x2x2 = 8 of the total number of grid points.
|
||||
Only relevant if "write_unk" = .true.
|
||||
Default: 1 if "reduce_unk" = .FALSE., 2 if "reduce_unk" = .TRUE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: wvfn_formatted
|
||||
|
||||
Type: LOGICAL
|
||||
Description: if .TRUE. write the wavefunctions in Fortran formatted form.
|
||||
Only relevant if "write_unk" = .true.
|
||||
Default: .FALSE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: write_amn
|
||||
|
||||
Type: LOGICAL
|
||||
Description: Set to .false. if A(k) is not required.
|
||||
Default: .TRUE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: scdm_proj
|
||||
|
||||
Type: LOGICAL
|
||||
Description: Set to .true. to compute amn using the SCDM projection.
|
||||
Default: .FALSE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: scdm_entanglement
|
||||
|
||||
Type: STRING
|
||||
Description: 'isolated': use SCDM for isolated bands.
|
||||
'erfc': use erfc function as the SCDM occupation for entanglement bands.
|
||||
'gaussian': use gaussian function as the SCDM occupation for entanglement bands.
|
||||
Default: 'isolated'
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: scdm_mu
|
||||
|
||||
Type: REAL
|
||||
Description: Set to the chemical potential for the SCDM occupation.
|
||||
Only relevant if "scdm_entanglement" = 'erfc' or 'gaussian'.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: scdm_sigma
|
||||
|
||||
Type: REAL
|
||||
Description: Set to the smearing for the SCDM occupation.
|
||||
Only relevant if "scdm_entanglement" = 'erfc' or 'gaussian'.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: atom_proj
|
||||
|
||||
Type: LOGICAL
|
||||
Description: Set to .true. to compute amn using the pseudo-atomic wavefunctions
|
||||
from pseudopotentials as the initial projection.
|
||||
Default: .FALSE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: atom_proj_exclude(i), i=1,n_exclude_proj
|
||||
|
||||
Type: INTEGER
|
||||
Description: Set to the index of the pseudo-atomic wavefunctions to be excluded
|
||||
from the initial projection. This is useful for excluding the
|
||||
semicore states from the initial projection.
|
||||
Only relevant if "atom_proj" = .true.
|
||||
Default: empty
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: atom_proj_ext
|
||||
|
||||
Type: LOGICAL
|
||||
Description: Set to .true. to use the external pseudo-atomic wavefunctions
|
||||
from the files stored in "atom_proj_dir" as the initial projection.
|
||||
Only relevant if "atom_proj" = .true.
|
||||
Default: .FALSE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: atom_proj_dir
|
||||
|
||||
Type: CHARACTER
|
||||
Description: Set to the directory containing the external pseudo-atomic wavefunctions.
|
||||
The file names should be of the form SPECIES.dat, where SPECIES is the
|
||||
species name of the atom.
|
||||
For more details, see the wannier90 user guide and examples.
|
||||
Only relevant if "atom_proj_ext" = .true.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: atom_proj_ortho
|
||||
|
||||
Type: LOGICAL
|
||||
Description: Set to .true. to orthonormalize the pseudo-atomic wavefunctions
|
||||
before computing the inner product between Bloch states and
|
||||
the pseudo-atomic wavefunctions.
|
||||
It is recommended to keep this to .true., set it to .false. only
|
||||
if you know what you are doing.
|
||||
Only relevant if "atom_proj" = .true.
|
||||
Default: .TRUE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: write_mmn
|
||||
|
||||
Type: LOGICAL
|
||||
Description: Set to .false. if M(k,b) is not required.
|
||||
Default: .TRUE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: write_spn
|
||||
|
||||
Type: LOGICAL
|
||||
Description: Set to .true. to write out the matrix elements of spin operator
|
||||
S between Bloch states (non-collinear spin calculation only).
|
||||
Default: .FALSE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: spn_formatted
|
||||
|
||||
Type: LOGICAL
|
||||
Description: Set to .true. to write spn data as a formatted file.
|
||||
Only relevant if "write_spn" = .true.
|
||||
Default: .FALSE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: write_uHu
|
||||
|
||||
Type: LOGICAL
|
||||
Description: Set to .true. to write out the matrix elements of
|
||||
< unk+b1 | Hk | umk+b2 >.
|
||||
Default: .FALSE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: uHu_formatted
|
||||
|
||||
Type: LOGICAL
|
||||
Description: Set to .true. to write uHu data as a Fortran formatted file.
|
||||
Only relevant if "write_uHu" = .true.
|
||||
Default: .FALSE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: write_uIu
|
||||
|
||||
Type: LOGICAL
|
||||
Description: Set to .true. to write out the matrix elements of
|
||||
< unk+b1 | umk+b2 >.
|
||||
Default: .FALSE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: uIu_formatted
|
||||
|
||||
Type: LOGICAL
|
||||
Description: Set to .true. to write uIu data as a Fortran formatted file.
|
||||
Only relevant if "write_uIu" = .true.
|
||||
Default: .FALSE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: write_sHu
|
||||
|
||||
Type: LOGICAL
|
||||
Description: Set to .true. to write out the matrix elements of
|
||||
< unk | s H | umk+b >, which is used in the Ryoo's method
|
||||
to compute spin Hall conductivity. For more details, see the
|
||||
wannier90 user guide and examples.
|
||||
Default: .FALSE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: sHu_formatted
|
||||
|
||||
Type: LOGICAL
|
||||
Description: Set to .true. to write sHu data as a Fortran formatted file.
|
||||
Only relevant if "write_sHu" = .true.
|
||||
Default: .FALSE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: write_sIu
|
||||
|
||||
Type: LOGICAL
|
||||
Description: Set to .true. to write out the matrix elements of
|
||||
< unk | s | umk+b >, which is used in the Ryoo's method
|
||||
to compute spin Hall conductivity. For more details, see the
|
||||
wannier90 user guide and examples.
|
||||
Default: .FALSE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: sIu_formatted
|
||||
|
||||
Type: LOGICAL
|
||||
Description: Set to .true. to write sIu data as a Fortran formatted file.
|
||||
Only relevant if "write_sIu" = .true.
|
||||
Default: .FALSE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: write_unkg
|
||||
|
||||
Type: LOGICAL
|
||||
Description: Set to .true. to write the first few Fourier components of the
|
||||
periodic parts of the Bloch functions.
|
||||
Default: .FALSE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: irr_bz
|
||||
|
||||
Type: LOGICAL
|
||||
Description: Set to .true. to use irreducible BZ for computing amn/mmn/eig
|
||||
files. To differentiate from the standard full BZ case, the
|
||||
files will use the extension names iamn/immn/ieig, respectively.
|
||||
For more details, see the wannier90 user guide and examples.
|
||||
Default: .FALSE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: write_dmn
|
||||
|
||||
Type: LOGICAL
|
||||
Description: Set to .true. to construct symmetry-adapted Wannier functions.
|
||||
Default: .FALSE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
+--------------------------------------------------------------------
|
||||
Variable: read_sym
|
||||
|
||||
Type: LOGICAL
|
||||
Description: Set to .true. to customize symmetry operations to be used in symmetry-adapted mode.
|
||||
When read_sym = .true., an additional input seedname.sym is required.
|
||||
Only relevant if "write_dmn" = .true.
|
||||
Default: .FALSE.
|
||||
+--------------------------------------------------------------------
|
||||
|
||||
===END OF NAMELIST======================================================
|
||||
|
||||
|
||||
This file has been created by helpdoc utility on Wed Feb 21 13:53:11 CET 2024
|
||||
|
|
@ -46,7 +46,7 @@
|
|||
<tr><th style="margin: 3 3 3 10; background: #005789; background: linear-gradient(rgba(0,87,137,1),rgba(0,119,189,1)); color: #ffffee; ">
|
||||
<h1 style="margin: 10 10 10 15; text-align: left;"> Input File Description </h1>
|
||||
<h2 style="margin: 10 10 10 15; text-align: left;"> Program:
|
||||
pw.x with OS-CDFT / PWscf / Quantum ESPRESSO<span style="font-weight: normal;"> (version: 7.2)</span>
|
||||
pw.x with OS-CDFT / PWscf / Quantum ESPRESSO<span style="font-weight: normal;"> (version: 7.3.1)</span>
|
||||
</h2>
|
||||
</th></tr>
|
||||
<tr><td style="padding: 10 3 3 3; background: #ffffff; color: #222222; ">
|
||||
|
|
@ -1091,7 +1091,7 @@ Row 5-7: Apply a constraint on the sum of the 3rd, 4th, and 5th spin-down
|
|||
</td></tr>
|
||||
</table>
|
||||
<small>
|
||||
This file has been created by helpdoc utility on Sat Mar 18 16:00:16 CET 2023.
|
||||
This file has been created by helpdoc utility on Wed Feb 21 14:30:11 CET 2024.
|
||||
</small>
|
||||
</body>
|
||||
</html>
|
||||
|
|
|
|||
|
|
@ -3,7 +3,7 @@
|
|||
------------------------------------------------------------------------
|
||||
INPUT FILE DESCRIPTION
|
||||
|
||||
Program: pw.x with OS-CDFT / PWscf / Quantum ESPRESSO (version: 7.2)
|
||||
Program: pw.x with OS-CDFT / PWscf / Quantum ESPRESSO (version: 7.3.1)
|
||||
------------------------------------------------------------------------
|
||||
|
||||
|
||||
|
|
@ -691,4 +691,4 @@ CARD: GAMMA_VAL
|
|||
occupation number of the 3d orbital of atom 39 to a target of 3.0020503
|
||||
|
||||
|
||||
This file has been created by helpdoc utility on Sat Mar 18 16:00:16 CET 2023
|
||||
This file has been created by helpdoc utility on Wed Feb 21 14:30:11 CET 2024
|
||||
|
|
|
|||
|
|
@ -1273,15 +1273,23 @@ input_description -distribution {Quantum ESPRESSO} -package PWscf -program pw.x
|
|||
for treating the Coulomb potential divergencies at small q vectors.
|
||||
}
|
||||
|
||||
opt -val 'gygi-baldereschi' { appropriate for cubic and quasi-cubic supercells }
|
||||
opt -val 'gygi-baldereschi' {
|
||||
appropriate for cubic and quasi-cubic supercells
|
||||
}
|
||||
|
||||
opt -val 'vcut_spherical' { appropriate for cubic and quasi-cubic supercells
|
||||
(untested for non-orthogonal crystal axis) }
|
||||
opt -val 'vcut_spherical' {
|
||||
appropriate for cubic and quasi-cubic supercells
|
||||
(untested for non-orthogonal crystal axis)
|
||||
}
|
||||
|
||||
opt -val 'vcut_ws' { appropriate for strongly anisotropic supercells, see also @ref ecutvcut
|
||||
(untested for non-orthogonal crystal axis) }
|
||||
opt -val 'vcut_ws' {
|
||||
appropriate for strongly anisotropic supercells, see also @ref ecutvcut
|
||||
(untested for non-orthogonal crystal axis)
|
||||
}
|
||||
|
||||
opt -val 'none' { sets Coulomb potential at G,q=0 to 0.0 (required for GAU-PBE) }
|
||||
opt -val 'none' {
|
||||
sets Coulomb potential at G,q=0 to 0.0 (required for GAU-PBE)
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
|
|
|
|||
|
|
@ -2046,26 +2046,28 @@ for treating the Coulomb potential divergencies at small q vectors.
|
|||
</pre>
|
||||
<dl style="margin-left: 1.5em;">
|
||||
<dt><tt><span class="flag">'gygi-baldereschi'</span> :</tt></dt>
|
||||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> appropriate for cubic and quasi-cubic supercells
|
||||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||||
appropriate for cubic and quasi-cubic supercells
|
||||
</pre></dd>
|
||||
</dl>
|
||||
<dl style="margin-left: 1.5em;">
|
||||
<dt><tt><span class="flag">'vcut_spherical'</span> :</tt></dt>
|
||||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||||
appropriate for cubic and quasi-cubic supercells
|
||||
(untested for non-orthogonal crystal axis)
|
||||
(untested for non-orthogonal crystal axis)
|
||||
</pre></dd>
|
||||
</dl>
|
||||
<dl style="margin-left: 1.5em;">
|
||||
<dt><tt><span class="flag">'vcut_ws'</span> :</tt></dt>
|
||||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||||
appropriate for strongly anisotropic supercells, see also <a href="#ecutvcut">ecutvcut</a>
|
||||
(untested for non-orthogonal crystal axis)
|
||||
(untested for non-orthogonal crystal axis)
|
||||
</pre></dd>
|
||||
</dl>
|
||||
<dl style="margin-left: 1.5em;">
|
||||
<dt><tt><span class="flag">'none'</span> :</tt></dt>
|
||||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;"> sets Coulomb potential at G,q=0 to 0.0 (required for GAU-PBE)
|
||||
<dd><pre style="margin-top: 0em; margin-bottom: -1em;">
|
||||
sets Coulomb potential at G,q=0 to 0.0 (required for GAU-PBE)
|
||||
</pre></dd>
|
||||
</dl>
|
||||
</blockquote></td></tr>
|
||||
|
|
@ -7548,7 +7550,7 @@ HUBBARD (ortho-atomic)
|
|||
</td></tr>
|
||||
</table>
|
||||
<small>
|
||||
This file has been created by helpdoc utility on Fri Dec 15 09:52:02 CET 2023.
|
||||
This file has been created by helpdoc utility on Wed Feb 21 08:15:20 CET 2024.
|
||||
</small>
|
||||
</body>
|
||||
</html>
|
||||
|
|
|
|||
|
|
@ -1318,11 +1318,11 @@ NAMELIST: &SYSTEM
|
|||
|
||||
'vcut_spherical' :
|
||||
appropriate for cubic and quasi-cubic supercells
|
||||
(untested for non-orthogonal crystal axis)
|
||||
(untested for non-orthogonal crystal axis)
|
||||
|
||||
'vcut_ws' :
|
||||
appropriate for strongly anisotropic supercells, see also "ecutvcut"
|
||||
(untested for non-orthogonal crystal axis)
|
||||
(untested for non-orthogonal crystal axis)
|
||||
|
||||
'none' :
|
||||
sets Coulomb potential at G,q=0 to 0.0 (required for GAU-PBE)
|
||||
|
|
@ -4821,4 +4821,4 @@ CARD: HUBBARD atomic | ortho-atomic | norm-atomic | wf | pseudo
|
|||
===END OF CARD==========================================================
|
||||
|
||||
|
||||
This file has been created by helpdoc utility on Fri Dec 15 09:52:02 CET 2023
|
||||
This file has been created by helpdoc utility on Wed Feb 21 08:15:20 CET 2024
|
||||
|
|
|
|||
Loading…
Reference in New Issue