refinegs

Full name: ase2sprkkr.asr.utils.refinegs.refinegs

ase2sprkkr.asr.utils.refinegs.refinegs(selfc=False, gpw=None, txt=None, **kwargs)[source]

Refine the ground state calculation.

Parameters:
  • selfc (bool) – Perform new self-consistency cycle to refine also the density

  • gpw (str) – Write the refined ground state as a .gpw file. If ‘default’ is specified, use f’refinedgs_{parstr}.gpw’ as file name. If another string is specified, use that as file name.

  • txt (str) – Write the GPAW output to a .txt file. If ‘default’ is specified, use f’refinedgs_{parstr}.txt’ as file name. If another string is specified, use that as file name.

Returns:

  • calc (obj) – GPAW calculator object

  • gpw (str) – filename of written GPAW calculator object