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 ommited, 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