gpw2eigs

Full name: ase2sprkkr.asr.utils.gpw2eigs.gpw2eigs

ase2sprkkr.asr.utils.gpw2eigs.gpw2eigs(gpw, soc=True, return_spin=False, theta=0, phi=0, symmetry_tolerance=1e-07)[source]

Give the eigenvalues w or w/o spinorbit coupling and the corresponding fermi energy.

Parameters:
  • (str) (gpw) –

  • soc (None, bool) – use spinorbit coupling if None it returns both w and w/o

  • bands (slice, list of ints or None) – None gives parameters.convergence.bands if possible else all bands

Returns:

containg eigenvalues and fermi levels w and w/o spinorbit coupling

Return type:

dict or e_skn, efermi