parse_structure

LobsterParser.parse_structure(outcar_filepath: str | None = None, poscar_filepath: str | None = None, procar_filepath: str | None = None, reciprocal_lattice: ndarray | None = None, kpoints: str | None = None, interpolation_factor: int = 1, fermi: float | None = None)[source]

A method to parse the electronic sturcutue information

Parameters:

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

  • poscar_filepath (str, optional) – The POSCAR filename, by default None

  • procar_filepath (str, optional) – The POSCAR filename, by default None

  • reciprocal_lattice (np.ndarray, optional) – The reciprocal lattice matrix, by default None

  • kpoints (str, optional) – The KPOINTS file name, by default None

  • interpolation_factor (int, optional) – The interpolation factor, by default 1

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

Returns:

None – None