htesp.dos

Module to prepare QE DOS input files

Functions

dos_in([mpid, comp, prefix2, argv])	Function to write processing file for density of states (DOS).
main([mpid, comp, prefix2, argv])	Function to write processing file for density of states (DOS).

htesp.dos.dos_in(mpid=None, comp=None, prefix2=None, argv=None)

Function to write processing file for density of states (DOS). Default: dos-mpid-compound.in Also writes input file for partial DOS (PDOS) calculation. Default: pdos-mpid-compound.in Can find these files inside scf_dir folder. This script is run within ‘create-inputs’ bash script.

Usage:

python script.py mpid comp prefix2

mpidstr

Material ID.

compstr

Compound name.

prefix2str

Prefix for DOS and PDOS files.

Returns:

None

htesp.dos.main(mpid=None, comp=None, prefix2=None, argv=None)

Function to write processing file for density of states (DOS). Default: dos-mpid-compound.in Also writes input file for partial DOS (PDOS) calculation. Default: pdos-mpid-compound.in Can find these files inside scf_dir folder. This script is run within ‘create-inputs’ bash script.

Usage:

python script.py mpid comp prefix2

mpidstr

Material ID.

compstr

Compound name.

prefix2str

Prefix for DOS and PDOS files.

Returns:

None