dos

Module to prepare QE DOS input files

Functions

dos_in()

Function to write processing file for density of states (DOS).

dos.dos_in()

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