vaspparser.vasp.parser.oszicar.Oszicar

class vaspparser.vasp.parser.oszicar.Oszicar

Bases: object

This module is used to parse VASP OSZICAR files.

parse_dict

A dictionary with all the useful quantities parsed from an OSZICAR file after from_file() is executed

Type:

dict

__init__() → None

Methods

__init__()
from_file([filename])	Parse and store relevant quantities from the OSZICAR file into parse_dict.
get_energy_pot(lines)	Extract the free energy F at the end of each ionic step from OSZICAR lines.

from_file(filename: str = 'OSZICAR') → None

Parse and store relevant quantities from the OSZICAR file into parse_dict.

The OSZICAR file written by VASP contains the convergence information for each electronic and ionic step. This method extracts the free energy (F) printed at the end of each ionic step.

Parameters:

filename (str) – Path to the OSZICAR file to parse

static get_energy_pot(lines: List[str]) → ndarray

Extract the free energy F at the end of each ionic step from OSZICAR lines.

The OSZICAR file lists the free energy (F=) printed after each ionic step’s SCF convergence. This value corresponds to the free energy printed in the OUTCAR as FREE ENERGIE OF THE ION-ELECTRON SYSTEM.

Parameters:

lines (list) – Lines read from the OSZICAR file

Returns:

Array of free energies (eV) for each ionic step

Return type:

numpy.ndarray