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Atsushi Togo 2019-04-05 14:39:00 +09:00
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doc/tips.rst
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@ -112,11 +112,16 @@ higher order anharmonicity is involved (renormalized) into fc3 and fc2.
File format compatibility with phonopy
---------------------------------------
``disp_fc3.yaml`` and ``disp_fc2.yaml`` are not compatible with
phonopy's ``disp.yaml``. ``FORCES_FC3`` and ``FORCES_FC2`` are not
compatible with phonopy's ``FORCE_SETS``. But ``FORCE_SETS`` can be
created using :ref:`--cfs <cfs_option>`, and ``FORCES_FC2`` and
``disp_fc2.yaml`` can be created using :ref:`--fs2f2
<fs2f2_option>`. In addition, if ``fc2.hdf5`` is renamed to
``force_constants.hdf5``, it is used in phonopy with ``--hdf5`` and
``--readfc`` option.
- ``disp_fc3.yaml`` and ``disp_fc2.yaml`` are not compatible with
phonopy's ``disp.yaml``.
- ``FORCES_FC3`` and ``FORCES_FC2`` are not
compatible with phonopy's ``FORCE_SETS``.
- ``FORCE_SETS`` can be created using :ref:`--cfs <cfs_option>` from
``FORCES_FC3`` and ``disp_fc3.yaml`` or ``FORCES_FC2`` and
``disp_fc2.yaml`` (needs to specify ``--dim-fc2``).
- ``FORCES_FC2`` and ``disp_fc2.yaml`` can be created using :ref:`--fs2f2
<fs2f2_option>` from ``FORCE_SETS``.
- ``fc2.hdf5`` can be used in phonopy in the ``hdf5`` mode when it is
renamed to ``force_constants.hdf5``. In the previous combinations of
phonopy and phono3py, depending on the physical unit of force
constants of calculators, the direct compatibility is not guranteed.