mirror of https://github.com/phonopy/phonopy.git
Document update following user interface change for force calculators
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@ -21,7 +21,7 @@ A procedure of Abinit-phonopy calculation is as follows:
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1) Read an Abinit main input file and create
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1) Read an Abinit main input file and create
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supercells with :ref:`abinit_mode` option::
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supercells with :ref:`abinit_mode` option::
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% phonopy -d --dim="2 2 2" --abinit=NaCl.in
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% phonopy --abinit -d --dim="2 2 2" -c NaCl.in
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In this example, 2x2x2 supercells are created. ``supercell.in`` and
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In this example, 2x2x2 supercells are created. ``supercell.in`` and
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``supercell-xxx.in`` (``xxx`` are numbers) give the perfect
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``supercell-xxx.in`` (``xxx`` are numbers) give the perfect
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@ -43,7 +43,7 @@ A procedure of Abinit-phonopy calculation is as follows:
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::
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::
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% phonopy --abinit=unitcell.in -f disp-001/supercell-001.out disp-002/supercell-002.out ...
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% phonopy --abinit -f disp-001/supercell-001.out disp-002/supercell-002.out ...
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To run this command, ``disp.yaml`` has to be located in the current
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To run this command, ``disp.yaml`` has to be located in the current
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directory because the atomic displacements are written into the
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directory because the atomic displacements are written into the
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@ -54,11 +54,11 @@ A procedure of Abinit-phonopy calculation is as follows:
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4) Run post-process of phonopy with the Abinit main input file for the
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4) Run post-process of phonopy with the Abinit main input file for the
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unit cell used in the step 1::
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unit cell used in the step 1::
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% phonopy --abinit=NaCl.in -p band.conf
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% phonopy --abinit -c NaCl.in -p band.conf
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or::
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or::
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% phonopy --abinit=NaCl.in --dim="2 2 2" [other-OPTIONS] [setting-file]
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% phonopy --abinit -c NaCl.in --dim="2 2 2" [other-OPTIONS] [setting-file]
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.. |sflogo| image:: http://sflogo.sourceforge.net/sflogo.php?group_id=161614&type=1
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.. |sflogo| image:: http://sflogo.sourceforge.net/sflogo.php?group_id=161614&type=1
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:target: http://sourceforge.net
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:target: http://sourceforge.net
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@ -8,6 +8,7 @@ tags:
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* ``--amplitude`` (``DISPLACEMENT_DISTANCE``)
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* ``--amplitude`` (``DISPLACEMENT_DISTANCE``)
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* ``--anime`` (``ANIME``)
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* ``--anime`` (``ANIME``)
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* ``-c``, ``--cell`` (``CELL_FILENAME``)
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* ``-d`` (``CREATE_DISPLACEMENTS = .TRUE.``
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* ``-d`` (``CREATE_DISPLACEMENTS = .TRUE.``
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* ``--dim`` (``DIM``)
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* ``--dim`` (``DIM``)
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* ``--mp``, ``--mesh`` (``MP``)
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* ``--mp``, ``--mesh`` (``MP``)
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@ -46,10 +47,89 @@ When both of command-line option and setting tag for the same purpose
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are set simultaneously, the command-line options overide the setting
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are set simultaneously, the command-line options overide the setting
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tags.
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tags.
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Help (``-h`` or ``--help``)
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Force calculator
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---------------------------
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----------------
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Review of options is shown.
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If none of the following calculators are specified, VASP mode is invoked.
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The physical unit system used for the calculators are shown below.
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::
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: energy, distance, atomic mass, force
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-------------------------------------------------------
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VASP : eV, Angstrom, AMU, eV/Angstrom
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Wien2k : Ry, au, AMU, mRy/au
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Pwscf : Ry, au, AMU, Ry/au
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Abinit : hartree, au(=bohr), AMU, eV/Angstrom
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.. _wien2k_mode:
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``--wien2k``
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~~~~~~~~~~~~
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This option invokes the WIEN2k mode.In this mode. Usually this option
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is used with ``--cell`` (``-c``) option or ``CELL_FILENAME`` tag to
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read Pwscf input file that contains the unit cell crystal structure,
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e.g.,
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::
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% phonopy --wien2k -c case.struct band.conf
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**Only the WIEN2k struct with the P lattice is supported**. See more
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information :ref:`wien2k_interface`.
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.. _abinit_mode:
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``--abinit``
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~~~~~~~~~~~~
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Abinit mode is invoked with this option. Usually this option is used
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with ``--cell`` (``-c``) option or ``CELL_FILENAME`` tag to read
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Abinit main input file that contains the unit cell crystal structure,
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e.g.,
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::
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% phonopy --abinit -c unitcell.in band.conf
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.. _pwscf_mode:
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``--pwscf``
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~~~~~~~~~~~~
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Pwscf mode is invoked with this option. Usually this option is used
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with ``--cell`` (``-c``) option or ``CELL_FILENAME`` tag to read Pwscf
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input file that contains the unit cell crystal structure, e.g.,
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::
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% phonopy --pwscf -c unitcell.in band.conf
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.. _cell_filename_option:
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Input cell
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----------
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``-c`` or ``--cell``
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~~~~~~~~~~~~~~~~~~~~
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Unit cell crystal structure file is specified with this tag.
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::
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% phonopy --cell=UPOSCAR band.conf
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Without specifying this tag, default file name is searched in current
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directory. The default file names for the calculators are as follows::
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VASP POSCAR
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Wien2k case.struct
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Abinit unitcell.in
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Pwscf unitcell.in
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Create ``FORCE_SETS``
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Create ``FORCE_SETS``
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----------------------
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----------------------
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@ -237,17 +317,9 @@ case of VASP mode, it is calculated by
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:math:`\sqrt{\text{eV/AMU}}`/(:math:`\text{\AA}\cdot2\pi\cdot10^{12}`)
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:math:`\sqrt{\text{eV/AMU}}`/(:math:`\text{\AA}\cdot2\pi\cdot10^{12}`)
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(=15.633302) in SI base unit. The default conversion factors for
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(=15.633302) in SI base unit. The default conversion factors for
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``wien2k``, ``abinit``, and ``pwscf`` are 3.44595, 21.49068 and
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``wien2k``, ``abinit``, and ``pwscf`` are 3.44595, 21.49068 and
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108.9708, respectively. These are determined by the unit systems as
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108.9708, respectively. These are determined following the physical
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follows:
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unit systems of the calculators.
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::
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Physical units: energy, distance, atomic mass, force
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vasp : eV, Angstrom, AMU, eV/Angstrom
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wien2k : Ry, au, AMU, mRy/au
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pwscf : Ry, au, AMU, Ry/au
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abinit : hartree, au(=bohr), AMU, eV/Angstrom
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When calculating thermal property, the factor to THz is
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When calculating thermal property, the factor to THz is
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required. Otherwise the calculated thermal properties have wrong
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required. Otherwise the calculated thermal properties have wrong
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units. In the case of band structure plot, any factor can be used,
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units. In the case of band structure plot, any factor can be used,
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@ -297,63 +369,6 @@ This tag can be used together with the ``--cell``, ``--abinit``,
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``--pwscf``, ``--wien2k``, or ``--primitive_axis`` option.
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``--pwscf``, ``--wien2k``, or ``--primitive_axis`` option.
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Input cell
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----------
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``-c`` or ``--cell``
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~~~~~~~~~~~~~~~~~~~~
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Phonopy searches the ``POSCAR`` file in the current directory. Using
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this tag, you can specify another filename than ``POSCAR`` as the
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input unit cell.
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::
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% phonopy --cell=UPOSCAR band.conf
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.. _abinit_mode:
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``--abinit``
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~~~~~~~~~~~~
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Abinit mode is invoked with this option. This option is used with an
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Abinit main input file name that contains the unit cell crystal
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structure, e.g.,
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::
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% phonopy --abinit=unitcell.in band.conf
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.. _pwscf_mode:
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``--pwscf``
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~~~~~~~~~~~~
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Pwscf mode is invoked with this option. This option is used with a
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Pwscf input file name that contains the unit cell crystal structure,
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e.g.,
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::
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% phonopy --pwscf=unitcell.in band.conf
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.. _wien2k_mode:
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``--wien2k``
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~~~~~~~~~~~~
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This option with WIEN2k struct file, phonopy runs with the WIEN2k
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mode. In this mode, you don't need to prepare ``POSCAR``. The
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supercells with displacements in WIEN2k struct format are created
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using ``-d`` option. The physical
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unit is changed to mRydberg and Bohr. **Only the WIEN2k struct with
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the P lattice is supported**. See more information
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:ref:`wien2k_interface`.
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::
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% phonopy --wien2k=case.struct band.conf
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.. |sflogo| image:: http://sflogo.sourceforge.net/sflogo.php?group_id=161614&type=1
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.. |sflogo| image:: http://sflogo.sourceforge.net/sflogo.php?group_id=161614&type=1
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:target: http://sourceforge.net
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:target: http://sourceforge.net
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@ -46,9 +46,9 @@ copyright = u'2009, Atsushi Togo'
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# built documents.
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# built documents.
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#
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#
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# The short X.Y version.
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# The short X.Y version.
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version = '1.9.1'
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version = '1.9.2'
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# The full version, including alpha/beta/rc tags.
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# The full version, including alpha/beta/rc tags.
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release = '1.9.1'
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release = '1.9.2'
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# The language for content autogenerated by Sphinx. Refer to documentation
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# The language for content autogenerated by Sphinx. Refer to documentation
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# for a list of supported languages.
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# for a list of supported languages.
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@ -22,7 +22,7 @@ A procedure of Pwscf-phonopy calculation is as follows:
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1) Read an Pwscf input file and create supercells with
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1) Read an Pwscf input file and create supercells with
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:ref:`pwscf_mode` option::
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:ref:`pwscf_mode` option::
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% phonopy -d --dim="2 2 2" --pwscf=NaCl.in
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% phonopy --pwscf -d --dim="2 2 2" -c NaCl.in
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In this example, 2x2x2 supercells are created. ``supercell.in`` and
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In this example, 2x2x2 supercells are created. ``supercell.in`` and
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``supercell-xxx.in`` (``xxx`` are numbers) give the perfect
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``supercell-xxx.in`` (``xxx`` are numbers) give the perfect
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@ -43,7 +43,7 @@ A procedure of Pwscf-phonopy calculation is as follows:
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::
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::
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% phonopy --pwscf=unitcell.in -f disp-001/supercell-001.out disp-002/supercell-002.out ...
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% phonopy --pwscf -f disp-001/supercell-001.out disp-002/supercell-002.out ...
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Here ``*.out`` files are the saved texts of standard outputs of
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Here ``*.out`` files are the saved texts of standard outputs of
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Pwscf calculations. To run this command, ``disp.yaml`` has to be
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Pwscf calculations. To run this command, ``disp.yaml`` has to be
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@ -55,11 +55,11 @@ A procedure of Pwscf-phonopy calculation is as follows:
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4) Run post-process of phonopy with the Pwscf input file for the
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4) Run post-process of phonopy with the Pwscf input file for the
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unit cell used in the step 1::
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unit cell used in the step 1::
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% phonopy --pwscf=NaCl.in -p band.conf
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% phonopy --pwscf -c NaCl.in -p band.conf
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or::
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or::
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% phonopy --pwscf=NaCl.in --dim="2 2 2" [other-OPTIONS] [setting-file]
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% phonopy --pwscf -c NaCl.in --dim="2 2 2" [other-OPTIONS] [setting-file]
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.. |sflogo| image:: http://sflogo.sourceforge.net/sflogo.php?group_id=161614&type=1
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.. |sflogo| image:: http://sflogo.sourceforge.net/sflogo.php?group_id=161614&type=1
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:target: http://sourceforge.net
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:target: http://sourceforge.net
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@ -13,47 +13,6 @@ have space among characters (e.g. ``1 / 3``) are not allowed.
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Basic tags
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Basic tags
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----------
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----------
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``ATOM_NAME``
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~~~~~~~~~~~~~
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Chemical symbols ::
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ATOM_NAME = Si O
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The number of chemical symbols have to be same as that of the numbers
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in the sixth line of ``POSCAR``.
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Chemical symbols read by phonopy are overwritten by those written in
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``POSCAR``. See ``POSCAR`` examples. In WIEN2k mode,
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you don't need to set this tag, i.e., chemical symbols are read from
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the structure file.
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``EIGENVECTORS``
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~~~~~~~~~~~~~~~~
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When this tag is '.TRUE.', eigenvectors are calculated. With ``-p``
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option, partial density of states are calculated.
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.. _mass_tag:
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``MASS``
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~~~~~~~~
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This tag is not necessary to use usually, because atomic masses are
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automatically set from the chemical symbols.
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Atomic masses of a **primitive cell** are overwritten by the values
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specified. The order of atoms in the primitive cell that is defined by
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``PRIMITIVE_AXIS`` tag can be shown using ``-v`` option. It must be
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noted that this tag does not affect to the symmetry search.
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For example, when there are six atoms in a primitive cell, ``MASS`` is
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set as follows ::
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MASS = 28.085 28.085 16.000 16.000 16.000 16.000
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.. _dimension_tag:
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``DIM``
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``DIM``
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~~~~~~~~~~
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~~~~~~~~~~
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@ -150,6 +109,57 @@ Be careful that the axes in ``POSCAR`` is defined by three row
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vectors, i.e., :math:`( \mathbf{a}_\mathrm{u} \; \mathbf{b}_\mathrm{u}
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vectors, i.e., :math:`( \mathbf{a}_\mathrm{u} \; \mathbf{b}_\mathrm{u}
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\; \mathbf{c}_\mathrm{u} )^T`.
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\; \mathbf{c}_\mathrm{u} )^T`.
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``ATOM_NAME``
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~~~~~~~~~~~~~
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Chemical symbols ::
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ATOM_NAME = Si O
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The number of chemical symbols have to be same as that of the numbers
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in the sixth line of ``POSCAR``.
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Chemical symbols read by phonopy are overwritten by those written in
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``POSCAR``. See ``POSCAR`` examples. In WIEN2k mode,
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you don't need to set this tag, i.e., chemical symbols are read from
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the structure file.
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``EIGENVECTORS``
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~~~~~~~~~~~~~~~~
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When this tag is '.TRUE.', eigenvectors are calculated. With ``-p``
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option, partial density of states are calculated.
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.. _mass_tag:
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``MASS``
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~~~~~~~~
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This tag is not necessary to use usually, because atomic masses are
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automatically set from the chemical symbols.
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Atomic masses of a **primitive cell** are overwritten by the values
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specified. The order of atoms in the primitive cell that is defined by
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``PRIMITIVE_AXIS`` tag can be shown using ``-v`` option. It must be
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noted that this tag does not affect to the symmetry search.
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For example, when there are six atoms in a primitive cell, ``MASS`` is
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set as follows ::
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MASS = 28.085 28.085 16.000 16.000 16.000 16.000
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.. _dimension_tag:
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``CELL_FILENAME``
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------------------
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||||||
|
::
|
||||||
|
|
||||||
|
CELL_FILENAME = UPOSCAR
|
||||||
|
|
||||||
|
See :ref:`cell_filename_option`.
|
||||||
|
|
||||||
|
|
||||||
Displacement creation tags
|
Displacement creation tags
|
||||||
--------------------------
|
--------------------------
|
||||||
|
|
||||||
|
|
|
@ -9,7 +9,7 @@ The Wien2k-phonopy calculation works as follows:
|
||||||
supercells with the Wien2k struct format of P lattice using
|
supercells with the Wien2k struct format of P lattice using
|
||||||
``--wien2k`` option (:ref:`wien2k_mode`)::
|
``--wien2k`` option (:ref:`wien2k_mode`)::
|
||||||
|
|
||||||
% phonopy -d --dim="2 2 2" --wien2k=case.struct
|
% phonopy --wien2k -d --dim="2 2 2" -c case.struct
|
||||||
|
|
||||||
In this example, 2x2x2 supercells are created. ``case.structS`` and
|
In this example, 2x2x2 supercells are created. ``case.structS`` and
|
||||||
``case.structS-xxx`` (``xxx`` are numbers) are the perfect
|
``case.structS-xxx`` (``xxx`` are numbers) are the perfect
|
||||||
|
@ -32,7 +32,7 @@ The Wien2k-phonopy calculation works as follows:
|
||||||
http://www.wien2k.at/reg_user/unsupported/.
|
http://www.wien2k.at/reg_user/unsupported/.
|
||||||
* Or try experimetal support of ``-f`` option::
|
* Or try experimetal support of ``-f`` option::
|
||||||
|
|
||||||
% phonopy --wien2k=case.struct -f case-001.scf case-002.scf ...
|
% phonopy --wien2k -f case-001.scf case-002.scf ...
|
||||||
|
|
||||||
where ``case-xxx.scf`` are the Wien2k results for the
|
where ``case-xxx.scf`` are the Wien2k results for the
|
||||||
supercells. ``case-xxx.scf`` has to contain ``FGLxxx`` lines with
|
supercells. ``case-xxx.scf`` has to contain ``FGLxxx`` lines with
|
||||||
|
@ -55,7 +55,7 @@ The Wien2k-phonopy calculation works as follows:
|
||||||
4) Run post-process of phonopy with the Wien2k unit cell struct file
|
4) Run post-process of phonopy with the Wien2k unit cell struct file
|
||||||
used in the step 1::
|
used in the step 1::
|
||||||
|
|
||||||
% phonopy --wien2k=case.struct --dim="2 2 2" [other-OPTIONS] [setting-file]
|
% phonopy --wien2k -c case.struct --dim="2 2 2" [other-OPTIONS] [setting-file]
|
||||||
|
|
||||||
Phonopy can read only the **P lattice format**. Therefore you have to
|
Phonopy can read only the **P lattice format**. Therefore you have to
|
||||||
convert your struct file to that with the P lattice format. This may
|
convert your struct file to that with the P lattice format. This may
|
||||||
|
|
Loading…
Reference in New Issue