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