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

--dim

This is same as DIM.

--nost

Dielectric constant and Born effective charge tensors are not symmetrized.

--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