mirror of https://github.com/phonopy/phonopy.git
39 lines
1.6 KiB
ReStructuredText
39 lines
1.6 KiB
ReStructuredText
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.. _abacus_interface:
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ABACUS & phonopy calculation
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=========================================
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How to run
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-----------
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A procedure of ABACUS-phonopy calculation is as follows:
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1) Prepare a 'setting.conf' with following tags
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::
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DIM = 2 2 2
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ATOM_NAME = Al
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* when three integers are specified after ``DIM =``, a supercell elongated along axes of unit cell is created
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* chemical symbols are specified after ``ATOM_NAME =``, and number of symbols should match ``ntype`` in ABACUS INPUT file.
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The interface reads ABACUS STRU file according to the settings of this tag.
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2) To obtain supercells with displacements, run phonopy:
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::
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% phonopy setting.conf --abacus -d
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In this example, 2x2x2 supercells are created. ``STRU.in`` and
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``STRU-{number}`` give the perfect supercell and supercells
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with displacements, respectively. ``phonopy_disp.yaml`` is also created.
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This file contains information on displacements. Perhaps the supercell files are
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stored in ``disp-{number}`` directories, then ABACUS calculations are
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executed in these directories.
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3) Calculate forces on atoms in the supercells with displacements. For each SCF calculation,
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you should specify ``stru_file`` with ``STRU-{number}`` and ``cal_force=1`` in INPUT in order to calculate force using ABACUS.
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Be careful not to relax the structures
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4) Then create ``FORCE_SETS`` file using ABACUS inteface
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::
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% phonopy -f ./disp-001//OUT*/running*.log ./disp-002//OUT*/running*.log ...
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Two examples with different settings of basis sets are found in ``example/Al-ABACUS``.
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