fermi_level

Full name: ase2sprkkr.asr.utils.calculator_utils.fermi_level

ase2sprkkr.asr.utils.calculator_utils.fermi_level(calc, eigenvalues=None, nelectrons=None, nspins=None)[source]

Get Fermi level at T=0 from calculation.

This works by filling in the appropriate number of electrons.

Parameters:
  • calc (ASE Calculator) – ASE calculator

  • eigenvalues (ndarray, shape=(nspins, nkpoints, nbands)) – eigenvalues (taken from calc if None)

  • nelectrons (float, optional) – number of electrons (taken from calc if None)

  • nspins (int) – Number of spins that eigenvalues are provided for (default=2). Ie. 2 when both spin-channels are represented in eps_skn or 1 if only 1 spin-channel is represented in eps_skn.

Returns:

fermi_level – fermi level in eV

Return type:

float