Auxiliary tools
Contents
Auxiliary tools¶
A few auxiliary tools are prepared. They are stored in bin directory as well
as phonopy.
phonopy-bandplot¶
Band structure is plotted reading phonopy output in band.yaml format. -o
option with a file name is used to save the plot into a file in PDF format. A
few more options are prepared and shown by -h option. If you specify more than
two yaml files, they are plotted together.
% phonopy-bandplot band.yaml
To obtain a simple text format data:
% phonopy-bandplot --gnuplot band.yaml
phonopy-pdosplot¶
Partial density of states (PDOS) are plotted.
-i option is used as
% phonopy-pdosplot -i '1 2 4 5, 3 6' -o 'pdos.pdf' partial_dos.dat
The indices and comma in 1 2 3 4, 5 6 mean as follows. The indices are
separated into blocks by comma (1 2 4 5 and 3 6). PDOS specified by the
successive indices separated by space in each block are summed up. The PDOS of
blocks are drawn simultaneously. Indices usually correspond to atoms. A few more
options are prepared and shown by -h option.
phonopy-propplot¶
Thermal properties are plotted. Options are prepared and shown by -h option.
If you specify more than two yaml files, they are plotted together.
% phonopy-proplot thermal_properties_A.yaml thermal_properties_B.yaml
phonopy-vasp-born¶
This script is used to create a BORN style file from VASP output file of
vasprun.xml. The first argument is a vasprun.xml file. If it is omitted,
vasprun.xml at current directory are read. The Born effective charges and
dielectric tensor are symmetrized as default. To prevent symmetrization,
--nost option has to be specified.
% phonopy-vasp-born
% phonopy-vasp-born --nost
--pa, --primitive-axes¶
This is same as PRIMITIVE_AXES or PRIMITIVE_AXIS.
--outcar¶
Read OUTCAR instead of vasprun.xml. Without specifying arguments, OUTCAR
and POSCAR at current directory are read. POSCAR information is necessary in
contrast to reading vasprun.xml where the unit cell structure is also read
from it.
% phonopy-vasp-born --outcar
% phonopy-vasp-born --nost --outcar OUTCAR POSCAR