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