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Update document on use of setting tags

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Atsushi Togo 2018-11-22 18:42:27 +09:00
parent 2b75a4be5b
commit 59ceeb64c8
1 changed files with 35 additions and 14 deletions
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doc/command-options.rst
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@ -9,12 +9,14 @@ are replaced by those with dashes ``-``. Those tag names are unchanged.
Command-user-interface of phono3py is operated with a variety of
command options. Here those command options are explained.
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::
**At the current release v1.14.3, reading configuration file doesn't
work. If this is needed, please try the develop branch of phono3py on
github. This will be fixed in the next release.** A configuration
file with setting tags like phonopy 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
@ -30,7 +32,7 @@ where the setting tag names are case insensitive. This is run by
::
% phono3py [comannd options] setting.conf
% phono3py setting.conf [comannd options]
.. contents::
:depth: 2
@ -766,13 +768,6 @@ phonon triplets of three phonon scatterings are obtained by
gamma_sum_over_bands = np.dot(weight, gd['gamma_detail'][30].sum(axis=-1).sum(axis=-1).sum(axis=-1))
contrib_tp = [gd['gamma_detail'][30, i].sum() / gamma_sum_over_bands for i in range(len(weight))]
np.dot(weight, contrib_tp) # is one
..
``--write-amplitude``
~~~~~~~~~~~~~~~~~~~~~~
Interaction strengths of triplets are written into file in hdf5
format. This file can be huge and usually it is not recommended to
write it out.
.. _write_phonon_option:
@ -838,6 +833,32 @@ may be required depending on calculation setting.
% phono3py --fc2 --fc3 --dim="2 2 2" --pa="0 1/2 1/2 1/2 0 1/2 1/2 1/2 0" --mesh="11 11 11" -c POSCAR-unitcell --nac --read-phoonon --br
.. _write_read_pp_option:
``--write-pp`` and ``--read-pp``
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Phonon-phonon (ph-ph) intraction strengths are written to and read
from ``pp-mxxx-gx.hdf5``. This works only in the calculation of
lattice thermal conductivity, i.e., usable only with ``--br`` or
``--lbte``. The stored data are different with and without specifying
``--full-pp`` option. In the former case, all the ph-ph interaction
strengths among considered phonon triplets are stored in a simple
manner, but in the later case, only necessary elements to calculate
collisions are stored in a complicated way. In the case of RTA
conductivity calculation, in writing and reading, ph-ph interaction
strength has to be stored in memory, so there is overhead in memory
than usual RTA calculation.
::
% phono3py --fc2 --fc3 --dim="2 2 2" --pa="0 1/2 1/2 1/2 0 1/2 1/2 1/2 0" --mesh="11 11 11" -c POSCAR-unitcell --nac --write-pp --br --gp=1
::
% phono3py --fc2 --dim="2 2 2" --pa="0 1/2 1/2 1/2 0 1/2 1/2 1/2 0" --mesh="11 11 11" -c POSCAR-unitcell --nac --read-pp --br --gp=1
.. _ise_option:
``--ise``: Imaginary part of self energy