A few auxiliary tools are prepared. They are stored in
bin directory as well
Band structure is plotted reading phonopy output in
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
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
Thermal properties are plotted. Options are prepared and shown by
If you specify more than two yaml files, they are plotted together.
% phonopy-proplot thermal_properties_A.yaml thermal_properties_B.yaml
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 --nost
OUTCAR instead of
vasprun.xml. Without specifying arguments,
POSCAR at current directory are read.
POSCAR information is necessary in
contrast to reading
vasprun.xml where the unit cell structure is also read
% phonopy-vasp-born --outcar
% phonopy-vasp-born --nost --outcar OUTCAR POSCAR