auto_dos ======== Automatically parse a WIEN2k QTL file to calculate Density of States and XSPEC output. auto_dos_new.py Script 0.3 Originally coded by John McLeod 2011 03 01 This script is designed to generate and sum the DOS from all atoms of a given type in a structure x lawp -qtl MUST have already been run for this script to work the directory must be a "proper" w2web directory, i.e. the name of the folder should be the same as the <case> for the calculation this script requires a command line argument specifying the directory for the calculation
To read more click on the link below:
https://github.com/jackmaninov/auto_dos
0 Comments