Density of States - CP2K

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Here are some resources for calculating and analyzing density of states (DOS).

CP2K

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

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 Unofficial Windows Binaries for Python Extension Packages