asr.dos

Summary

This is the documentation for asr.dos-recipe. This recipe is comprised of a single instruction, namely:

Run this recipe through the CLI interface

$ asr run asr.dos

or as a python module

$ python -m asr.dos

Detailed description

Density of states.

Steps

asr.dos

asr.dos.main(atoms, calculator, kptdensity=12.0)[source]

Calculate DOS.

Parameters
  • atoms (ase.atoms.Atoms) –

  • calculator ({'name': 'gpaw', 'mode': {'name': 'pw', 'ecut': 800}, 'xc': 'PBE', 'kpts': {'density': 12.0, 'gamma': True}, 'occupations': {'name': 'fermi-dirac', 'width': 0.05}, 'convergence': {'bands': 'CBM+3.0'}, 'nbands': '200%', 'txt': 'gs.txt', 'charge': 0}) –

  • kptdensity (float) –

Return type

dict