Density of States - CP2K
From Deskins Group Resources
Here are some resources for calculating and analyzing density of states (DOS).
Python scripts
These are simplified scripts to process the pdos from CP2K files
Media:pdos.txt Python module to define pdos object from CP2K .pdos file
Media:get-smearing-pdos.txt Script to use the module from command line
USAGE:
- Download the files and change the extension to .py
- Then, execute the script with one CP2K pdos file as argument or two alpha beta spin files
$python get-smearing-pdos.py file.pdos
or
$python get-smearing-pdos.py ALPHA.pdos BETA.pdos
You will get a file 'smeared.dat' with the smeared data
PREREQUISITE:
- numpy. Download windows installer at [1]
