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Atsushi Togo 2016-12-15 22:44:29 +09:00
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doc/command-options.rst
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.. _command_options:
Command options (setting tags)
===============================
List of command options (setting tags)
=======================================
Command-user-interface of phono3py is operated with a variety of
command options. Here those command options are explained. Together
with the command options, a setting file can be used as the first
argument of the phono3py command, where setting tags that correspond
one-by-one to the command options are shown in this section. The
setting tag names are case insensitive. A trick to find the setting
tag names is to watch ``phono3py.yaml`` or ``phono3py_disp.yaml``
files that are created after running phono3py.
command options. Here those command options are explained.
Phono3py can run without any configuration file, but if you want to
run phono3py by a configuration file, for example, it is like::
Using the latest phono3py and phonopy, a configuration file with
setting tags can be used instead of and together with the command
options. The setting tags are mostly equivalent to the most command
options, but when both are set simultaneously, the command options are
preferred. An example of configuration (e.g., saved in a file
``setting.conf``) is as follow::
DIM = 2 2 2
DIM_FC2 = 4 4 4
PRIMITIVE_AXIS = 0 1/2 1/2 1/2 0 1/2 1/2 1/2 0
MESH_NUMBERS = 11 11 11
MESH = 11 11 11
BTERTA = .TRUE.
NAC = .TRUE.
READ_FC2 = .TRUE.
READ_FC3 = .TRUE.
CELL_FILENAME = POSCAR-unitcell
and it is run by
where the setting tag names are case insensitive. This is run by
::
% phono3py setting.conf (command options can be mixed.)
% phono3py [comannd options] setting.conf
.. contents::
:depth: 2
@ -252,7 +250,7 @@ Reciprocal space sampling mesh and grid points
``--mesh``: Sampling mesh
~~~~~~~~~~~~~~~~~~~~~~~~~
(Setting tag: ``MESH_NUMBERS``)
(Setting tag: ``MESH`` or ``MESH_NUMBERS``)
Phonon triples are chosen on the grid points on the sampling mesh
specified by this option. This mesh is made along reciprocal