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Update document for abinit interface

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Atsushi Togo 2017-02-17 09:34:39 +09:00
parent a0500f5a81
commit bb7211dfa8
2 changed files with 14 additions and 5 deletions
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doc/index.rst
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@ -23,7 +23,7 @@ Documentation
install
examples
Interfaces to calculators (VASP, pwscf, CRYSTAL) <interfaces>
Interfaces to calculators (VASP, pwscf, CRYSTAL, Abinit) <interfaces>
command-options
output-files
hdf5_howto

17
doc/interfaces.rst
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@ -6,7 +6,8 @@ Interfaces to calculators
Currently the built-in interfaces for VASP, Pwscf, and CRYSTAL are
prepared. VASP is the default interface and no special option is
necessary to invoke it, but for the other interfaces, each special
option has to be specified, e.g. ``--pwscf`` or ``--crystal``.
option has to be specified, e.g. ``--pwscf``, ``--crystal``, or
``--abinit``.
.. toctree::
:maxdepth: 1
@ -21,7 +22,8 @@ Calculator specific behaviors
Physical unit
^^^^^^^^^^^^^^
The interfaces for VASP, Pwscf, and CRYSTAL are built in to the phono3py command.
The interfaces for VASP, Pwscf, CRYSTAL, and Abinit are built in to
the phono3py command.
For each calculator, each physical unit system is used. The physical
unit systems used for the calculators are summarized below.
@ -33,9 +35,15 @@ unit systems used for the calculators are summarized below.
VASP | Angstrom eV/Angstrom Angstrom
Pwscf | au (bohr) Ry/au au
CRYSTAL | Angstrom eV/Angstrom Angstrom
Abinit | au (bohr) eV/Angstrom au
``FORCES_FC2`` and ``disp_fc2.yaml`` have the same physical units as
``FORCES_FC3`` and ``disp_fc3.yaml``, respectively.
``FORCES_FC3`` and ``disp_fc3.yaml``, respectively.
Always (irrespective of calculator interface) the physical units of
2nd and 3rd order force constants that are to be stored in
``fc2.hdf5`` and ``fc3.hdf5`` are ``eV/Angstrom^2`` and
``eV/Angstrom^3``, respectively.
.. _default_unit_cell_file_name_for_calculator:
@ -47,6 +55,7 @@ Default unit cell file names are also changed according to the calculators::
VASP | POSCAR
Pwscf | unitcell.in
CRYSTAL | crystal.o
Abinit | unitcell.in
.. _default_displacement_distance_for_calculator:
@ -60,5 +69,5 @@ Default displacement distances created by ``-d`` option without
VASP | 0.03 Angstrom
Pwscf | 0.06 au (bohr)
CRYSTAL | 0.03 Angstrom
Abinit | 0.06 au (bohr)