Density of States - CP2K
Here are some resources for calculating and analyzing density of states (DOS).
To generate the necessary pdos files you should add lines similar to the following in the print section (under DFT) of your input file.
&PDOS FILENAME PDOS-TMAA NLUMO 100 &END PDOS
It may also be useful to define different atom types if you want the DOS for specific atoms (i.e. O atoms of surface and O atoms in adsorbate). You can use something similar to the following, which will lead to PDOS files being created for both different atom types.
&KIND O BASIS_SET DZVP-GTH2 POTENTIAL GTH-PBE-q6 &END KIND &KIND O2 ELEMENT O BASIS_SET DZVP-GTH2 POTENTIAL GTH-PBE-q6 &END KIND
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
- 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
$python get-smearing-pdos.py ALPHA.pdos BETA.pdos
You will get a file 'smeared.dat' with the smeared data
- numpy. Download windows installer at Unofficial Windows Binaries for Python Extension Packages