phonopy/doc/abacus.rst

.. _abacus_interface:

ABACUS & phonopy calculation
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How to run
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A procedure of ABACUS-phonopy calculation is as follows:

1) To obtain supercells with displacements, run phonopy::

    % phonopy -d --dim="2 2 2" --abacus

   In this example, 2x2x2 supercells are created. ``STRU.in`` and
   ``STRU-{number}`` give the perfect supercell and supercells
   with displacements, respectively. ``phonopy_disp.yaml`` is also created.
   This file contains information on displacements. Perhaps the supercell files are
   stored in ``disp-{number}`` directories, then ABACUS calculations are
   executed in these directories.

2) Calculate forces on atoms in the supercells with displacements. For each SCF calculation, you should specify ``stru_file`` with ``STRU-{number}`` and ``cal_force=1`` in INPUT in order to calculate force using ABACUS. Be careful not to relax the structures

3) Then create ``FORCE_SETS`` file using ABACUS inteface::

    % phonopy -f ./disp-001//OUT*/running*.log ./disp-002//OUT*/running*.log ...

   Two examples with different settings of basis sets are found in ``example/Al-ABACUS``.