# pyiron.vasp.outcar module¶

class pyiron.vasp.outcar.Outcar[source]

Bases: object

This module is used to parse VASP OUTCAR files.

parse_dict

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

Type: dict
from_file(filename='OUTCAR')[source]

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

Parameters: filename (str) – Filename of the OUTCAR file to parse
from_hdf(hdf, group_name='outcar')[source]

Load output from an HDF5 file

Parameters: hdf (pyiron.base.generic.hdfio.FileHDFio) – HDF5 group or file group_name (str) – Name of the HDF5 group
static get_all_total_energies(filename='OUTCAR', lines=None)[source]

Gets the energy at every electronic step

Parameters: filename (str) – Filename of the OUTCAR file to parse lines (list/None) – lines read from the file A list of energie for every electronic step at every ionic step list
static get_broyden_mixing_mesh(filename='OUTCAR', lines=None)[source]

Gets the Broyden mixing mesh size

Parameters: filename (str) – Filename of the OUTCAR file to parse lines (list/None) – lines read from the file Mesh size int
get_cells(filename='OUTCAR', lines=None)[source]

Gets the cell size and shape for every ionic step from the OUTCAR file

Parameters: filename (str) – Filename of the OUTCAR file to parse lines (list/None) – lines read from the file A 3x3xM array of the cell shape in $AA$ where M is the number of time steps numpy.ndarray
static get_dipole_moments(filename='OUTCAR', lines=None)[source]

Get the electric dipole moment at every electronic step

Parameters: filename (str) – Filename of the OUTCAR file to parse lines (list/None) – lines read from the file A list of dipole moments in (eA) for each electronic step list
static get_energy_sigma_0(filename='OUTCAR', lines=None)[source]

Gets the total energy for every ionic step from the OUTCAR file

Parameters: filename (str) – Filename of the OUTCAR file to parse lines (list/None) – lines read from the file A 1xM array of the total energies in $eV$ where M is the number of time steps numpy.ndarray
static get_energy_without_entropy(filename='OUTCAR', lines=None)[source]

Gets the total energy for every ionic step from the OUTCAR file

Parameters: filename (str) – Filename of the OUTCAR file to parse lines (list/None) – lines read from the file A 1xM array of the total energies in $eV$ where M is the number of time steps numpy.ndarray
static get_fermi_level(filename='OUTCAR', lines=None)[source]

Getting the Fermi-level (Kohn_Sham) from the OUTCAR file

Parameters: filename (str) – Filename of the OUTCAR file to parse lines (list/None) – lines read from the file The Kohn-Sham Fermi level in eV float
get_forces(filename='OUTCAR', lines=None, n_atoms=None)[source]

Gets the forces for every ionic step from the OUTCAR file

Parameters: filename (str) – Filename of the OUTCAR file to parse lines (list/None) – lines read from the file n_atoms (int/None) – number of ions in OUTCAR A Nx3xM array of forces in $eV / AA$ where N is the number of atoms and M is the number of time steps numpy.ndarray
static get_irreducible_kpoints(filename='OUTCAR', reciprocal=True, weight=True, planewaves=True, lines=None)[source]

Function to extract the irreducible kpoints from the OUTCAR file

Parameters: filename (str) – Filename of the OUTCAR file to parse reciprocal (bool) – Get either the reciprocal or the cartesian coordinates weight (bool) – Get the weight assigned to the irreducible kpoints planewaves (bool) – Get the planewaves assigned to the irreducible kpoints lines (list/None) – lines read from the file An array of k-points numpy.ndarray
static get_kinetic_energy_error(filename='OUTCAR', lines=None)[source]

Get the kinetic energy error

Parameters: filename (str) – Filename of the OUTCAR file to parse lines (list/None) – lines read from the file The kinetic energy error in eV float
static get_magnetization(filename='OUTCAR', lines=None)[source]

Gets the magnetization

Parameters: filename (str) – Filename of the OUTCAR file to parse lines (list/None) – lines read from the file A list with the mgnetization values list
static get_nelect(filename='OUTCAR', lines=None)[source]

Returns the number of electrons in the simulation

Parameters: filename (str) – OUTCAR filename lines (list/None) – lines read from the file The number of electrons in the simulation float
static get_number_of_atoms(filename='OUTCAR', lines=None)[source]

Returns the number of ions in the simulation

Parameters: filename (str) – OUTCAR filename lines (list/None) – lines read from the file The number of ions in the simulation int
get_positions(filename='OUTCAR', lines=None, n_atoms=None)[source]

Gets the positions for every ionic step from the OUTCAR file

Parameters: filename (str) – Filename of the OUTCAR file to parse lines (list/None) – lines read from the file n_atoms (int/None) – number of ions in OUTCAR A Nx3xM array of positions in $AA$ where N is the number of atoms and M is the number of time steps numpy.ndarray
get_positions_and_forces(filename='OUTCAR', lines=None, n_atoms=None)[source]

Gets the forces and positions for every ionic step from the OUTCAR file

Parameters: filename (str) – Filename of the OUTCAR file to parse lines (list/None) – lines read from the file n_atoms (int/None) – number of ions in OUTCAR [positions, forces] (sequence) numpy.ndarray: A Nx3xM array of positions in $AA$ numpy.ndarray: A Nx3xM array of forces in $eV / AA$ where N is the number of atoms and M is the number of time steps
static get_steps(filename='OUTCAR', lines=None)[source]
Parameters: filename (str) – Filename of the OUTCAR file to parse lines (list/None) – lines read from the file Steps during the simulation numpy.ndarray
static get_stresses(filename='OUTCAR', lines=None, si_unit=True)[source]
Parameters: filename (str) – Input filename lines (list/None) – lines read from the file si_unit (bool) – True SI units are used An array of stress values numpy.ndarray
static get_temperatures(filename='OUTCAR', lines=None)[source]

Gets the temperature at each ionic step (applicable for MD)

Parameters: filename (str) – Filename of the OUTCAR file to parse lines (list/None) – lines read from the file An array of temperatures in Kelvin numpy.ndarray
get_time(filename='OUTCAR', lines=None)[source]

Time after each simulation step (for MD)

Parameters: filename (str) – Filename of the OUTCAR file to parse lines (list/None) – lines read from the file An array of time values in fs numpy.ndarray
static get_total_energies(filename='OUTCAR', lines=None)[source]

Gets the total energy for every ionic step from the OUTCAR file

Parameters: filename (str) – Filename of the OUTCAR file to parse lines (list/None) – lines read from the file A 1xM array of the total energies in $eV$ where M is the number of time steps numpy.ndarray
to_hdf(hdf, group_name='outcar')[source]

Store output in an HDF5 file

Parameters: hdf (pyiron.base.generic.hdfio.FileHDFio) – HDF5 group or file group_name (str) – Name of the HDF5 group
to_hdf_minimal(hdf, group_name='outcar')[source]

Store minimal output in an HDF5 file (output unique to OUTCAR)

Parameters: hdf (pyiron.base.generic.hdfio.FileHDFio) – HDF5 group or file group_name (str) – Name of the HDF5 group