mirror of https://github.com/phonopy/phonopy.git
62 lines
2.0 KiB
ReStructuredText
62 lines
2.0 KiB
ReStructuredText
.. _abinit_interface:
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Abinit & phonopy calculation
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=========================================
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Supported Abinit variables
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---------------------------
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Currently Abinit variables that phonopy can read are shown below. More
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variables may be supported on request.
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::
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acell, natom, ntypat, rprim, scalecart, typat, xangst, xcart, xred, znucl
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How to run
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-----------
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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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supercells with :ref:`abinit_mode` option::
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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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``supercell-xxx.in`` (``xxx`` are numbers) give the perfect
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supercell and supercells with displacements, respectively. In these
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supercell files, lines only related to crystal structures are
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generated. ``disp.yaml`` is also created. This file contains
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information on displacements. Perhaps the supercell files are
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stored in ``disp-xxx`` directories, then Abinit calculations are
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executed in these directories.
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2) Calculate forces on atoms in the supercells with
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displacements. Calculation specification variables have to be added
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to ``supercell-xxx.in`` files. Crystal structure is not allowed to
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relaxed in the force calculations, because atomic forces induced by
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a small atomic displacement are what we need for phonon
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calculation.
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3) Create ``FORCE_SETS`` by
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::
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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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directory because the atomic displacements are written into the
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FORCE_SETS file. See some more detail at
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:ref:`abinit_force_sets_option`. An example is found in
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``example/NaCl-abinit``.
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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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% phonopy --abinit -c NaCl.in -p band.conf
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or::
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% phonopy --abinit -c NaCl.in --dim="2 2 2" [other-OPTIONS] [setting-file]
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