A few auxiliary tools are prepared. They are stored in bin
directory as well as phonopy.
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.
bandplot band.yaml
To obtain a simple text format data:
bandplot --gnuplot band.yaml
Partial density of states (PDOS) are plotted.
-i option is used as
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.
Thermal properties are plotted. Options are prepared and shown by
-h option. If you specify more than two yaml files, they are
plotted together.
proplot thermal_properties_A.yaml thermal_properties_B.yaml
This is used for two purposes.
The first argument is the displacement file (disp.yaml type). The
default file name is disp.yaml.
-o is used to specify the output file name of the new displacement
file and --overwrite is used to overwrite the displacement file.
-a is specified with an atom index and a direction of displacement
as a character string. The first value is the atom index and remaining
three values are for direction. --amplitude is used with -a
and specify the displacement amplitude. An example is as follows:
dispmanager disp.yaml -o disp-new.yaml -a "33 1 1 0" --amplitude 0.05
disp-new.yaml is created from disp.yaml with a new
displacement of the thirty-third atom (index 33) with the direction of
(1,1,0) with the amplitude of 0.05. The direction is defined against
lattice vectors. The amplitude unit is same as the lattice vectors.
-s is specified with displacement indices. For example when there
are four dependent displacements and only the first and third
displacements are needed, dispmanager is used like
dispmanager disp.yaml -o disp-new.yaml -s "1 3"
The option is used to create supercells with displacements in
POSCAR format from a displacement file. DPOSCAR-xxx files are
created.
The old style displacement file DISP is compared with
disp.yaml whether the directions of the displacements are
equivalent or not.
This script is used to create a BORN style file from VASP output
file of OUTCAR. The first and second arguments are OUTCAR
type file and POSCAR type file, respectively. If both are omitted,
POSCAR and OUTCAR in current directory are read.
This is same as :ref:`primitive_axis_tag`.
This is same as :ref:`dimension_tag`.
Experimental
Dielectric constant and Born effective charge tensors are symmetrized.