vaspparser.vasp.procar.Procar

class vaspparser.vasp.procar.Procar

Bases: object

This module contains routines to parse VASP PROCAR files.

__init__()

Methods

__init__()
from_file(filename)	Parse a VASP PROCAR file and return the electronic structure.

from_file(filename: str) → ElectronicStructure

Parse a VASP PROCAR file and return the electronic structure.

The PROCAR file is written when LORBIT = 10 or LORBIT = 11 is set in the INCAR. It contains the k-point coordinates and weights, band eigenvalues and occupancies, and the projection of the wave functions onto spherical harmonics centered on each ion (orbital- and atom-resolved DOS weights).

Parameters:

filename (str) – Path to the PROCAR file

Returns:

Populated electronic structure object with k-points,

bands, eigenvalues, occupancies, and atom/orbital-resolved DOS matrices

Return type:

ElectronicStructure