bandgap#

pyprocar.scripts.bandgap(procar: str | None = None, dirname: str | None = None, outcar: str | None = None, code: str = 'vasp', fermi: float | None = None, repair: bool = True)[source]#

A function to find the band gap

Parameters:

  • procar (str, optional) – The PROCAR filename, by default None

  • outcar (str, optional) – The OUTCAR filename, by default None

  • code (str, optional) – The code name, by default “vasp”

  • fermi (float, optional) – The fermi energy, by default None

  • repair (bool, optional) – Boolean to repair the PROCAR file, by default True

Returns:

float – Returns the bandgap energy