pyprocar.io.vasp.Procar#

class pyprocar.io.vasp.Procar(filename: str = 'PROCAR', structure: Structure | None = None, reciprocal_lattice: ndarray | None = None, kpath: KPath | None = None, n_kx: int | None = None, n_ky: int | None = None, n_kz: int | None = None, efermi: float | None = None, interpolation_factor: float = 1)[source]#

A class to parse the PROCAR file

Parameters:

  • filename (str, optional) – The PROCAR filename, by default “PROCAR”

  • structure (pyprocar.core.Structure, optional) – The structure of the calculation, by default None

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

  • kpath (pyprocar.core.KPath, optional) – The pyprocar.core.KPath object, by default None

  • kpoints (np.ndarray, optional) – The kpoints, by default None

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

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

Methods

Procar.__init__([filename, structure, ...])

Procar.repair()

It Tries to repair some stupid problems due the stupid fixed format of the stupid fortran.

Procar.symmetrize([symprec, outcar, ...])

A method that will symmetrize the kpoints, projections, and bands of the calculation

Attributes

Procar.kpoints_cartesian

The kpoints in cartesian coordinates

Procar.kpoints_reduced

The kpoints in reduced coordinates