atomistics.calculators.vasp.OutputParser

class atomistics.calculators.vasp.OutputParser(working_directory: str, structure: Atoms)

Bases: object

Parse VASP output files from a completed calculation.

Parameters:

• working_directory (str) – Path to the directory containing VASP output files.

• structure (Atoms) – The input ASE structure used for the calculation.

__init__(working_directory: str, structure: Atoms)

Methods

__init__(working_directory, structure)
get_energy()	Return the total energy from the last ionic step in eV.
get_forces()	Return the atomic forces from the last ionic step in eV/Å.
get_stress()	Return the stress tensor from the last ionic step in kBar.
get_volume()	Return the cell volume from the last ionic step in ų.

get_energy() → float

Return the total energy from the last ionic step in eV.

get_forces() → list

Return the atomic forces from the last ionic step in eV/Å.

get_stress() → list

Return the stress tensor from the last ionic step in kBar.

get_volume() → float

Return the cell volume from the last ionic step in ų.