phonopy-load command#
At phonopy v2.7.0, phonopy-load
command is installed. This behaves similarly
to phonopy.load
(Shortcut to load input files (phonopy.load)) in the phonopy python module. The main
aim of introducing this command is to provide uniform usage over many different
force calculators. Once phonopy_disp.yaml
is created, the following operations
will be the same using this command.
The following default behaviours are different from that of those of phonopy
command:
phonopy_xxx.yaml
type file (phonopy-yaml format) is always necessary in either of two ways:phonopy_xxx.yaml
type file is given as the first argument of the command.phonopy_xxx.yaml
type file is put in the current directory with one of the default filenames ofphonopy_params.yaml
,phonopy_disp.yaml
,phonopy.yaml
. The searching preference order isphonopy_params.yaml
>phonopy_disp.yaml
>phonopy.yaml
.
-c
option (read crystal structure) does not exist.Use of command options is recommended, but phonopy configuration file can be read through
--config
option.If parameters for non-analytical term correction (NAC) are found, NAC is automatically enabled. This can be disabled by
--nonac
option.When force constants are calculated from displacements and forces dataset, force constants are automatically symmetrized. To disable this,
--no-sym-fc
option is used.--save-params
option is added. With this option,phonopy_params.yaml
that contains most of the information to run phonopy, i.e., crystal structure, displacement-force dataset, and non-analytical term correction parameters. When displacement-force dataset didn’t exist, force constants are written.
Examples#
In the NaCl-qe example,
% phonopy --qe -d --dim 2 2 2 --pa auto -c NaCl.in
% phonopy-load -f NaCl-00{1,2}.out
With these commands, phonopy_disp.yaml
and FORCE_SETS
are created. After
this step, it is unnecessary to specify --qe
option to run with
phonopy-load
. The following command works to draw band structure.
% phonopy-load --band auto -p
Data in FORCE_SETS
and BORN
can be saved in phonopy_params.yaml
using
--save-params
option. Then phonons can be calculated only with this file as
fillows:
% phonopy-load --save-params
% mkdir test && cd test
% mv ../phonopy_params.yaml .
% phonopy-load --band auto -p
In the last line, phonopy_params.yaml
is read without specifying because this
filename is reserved name to be searched.