nonsc_sphere

Full name: ase2sprkkr.asr.emasses.nonsc_sphere

ase2sprkkr.asr.emasses.nonsc_sphere(gpw='gs.gpw', fallback='gs.gpw', soc=False, bandtype=None, settings=None)[source]

Non sc calculation for kpts in a sphere around the VBM/CBM.

Writes the files:

  • em_circle_vb_soc.gpw

  • em_circle_cb_soc.gpw

  • em_circle_vb_nosoc.gpw

  • em_circle_cb_nosoc.gpw

Parameters:
  • gpw (str) – gpw filename

  • soc (bool) – spinorbit coupling

  • bandtype (None or 'cb' or 'vb') – Which bandtype do we do calculations for, if None is done for for both cb and vb