vaspparser.vasp.parser.outcar.Outcar

vaspparser.vasp.parser.outcar.Outcar#

class vaspparser.vasp.parser.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

__init__()[source]#

Methods

__init__()

from_file([filename])

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

get_all_total_energies([filename, lines])

Gets the energy at every electronic step

get_band_properties([filename, lines])

Extract the Fermi level, valence band maximum (VBM) and conduction band minimum (CBM) at every ionic step from the OUTCAR file.

get_broyden_mixing_mesh([filename, lines])

Gets the Broyden mixing mesh size

get_cells([filename, lines])

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

get_cpu_time([filename, lines])

Returns the total CPU time in seconds

get_dipole_moments([filename, lines])

Get the electric dipole moment at every electronic step

get_ediel_sol([filename, lines])

Gets the dielectric solvation energy (Ediel_sol) for every ionic step from the OUTCAR file.

get_elapsed_time([filename, lines])

Returns the elapsed time in seconds

get_elastic_constants([filename, lines])

Read the elastic stiffness tensor from the OUTCAR file.

get_energy_components([filename, lines])

Gets the individual components of the free energy energy for every electronic step from the OUTCAR file

get_energy_sigma_0([filename, lines])

Gets the energy extrapolated to sigma->0 for every ionic step from the OUTCAR file.

get_energy_without_entropy([filename, lines])

Gets the energy without entropy (E_wo_entrp) for every ionic step from the OUTCAR file.

get_fermi_level([filename, lines])

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

get_forces([filename, lines, n_atoms])

Gets the forces for every ionic step from the OUTCAR file

get_irreducible_kpoints([filename, ...])

Function to extract the irreducible kpoints from the OUTCAR file

get_kinetic_energy_error([filename, lines])

Get the kinetic energy error

get_magnetization([filename, lines])

Gets the magnetization

get_memory_used([filename, lines])

Returns the maximum memory used during the simulation in kB

get_nelect([filename, lines])

Returns the number of electrons in the simulation

get_number_of_atoms([filename, lines])

Returns the number of ions in the simulation

get_positions([filename, lines, n_atoms])

Gets the positions for every ionic step from the OUTCAR file

get_positions_and_forces([filename, lines, ...])

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

get_steps([filename, lines])

param filename:

Filename of the OUTCAR file to parse

get_stresses([filename, lines, si_unit])

param filename:

Input filename

get_system_time([filename, lines])

Returns the system time in seconds

get_temperatures([filename, lines])

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

get_time([filename, lines])

Time after each simulation step (for MD)

get_total_energies([filename, lines])

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

get_user_time([filename, lines])

Returns the User time in seconds

get_vasp_version([filename, lines])

Read the VASP version string from the first line of the OUTCAR file.

to_dict_minimal()

Return a dictionary containing only the OUTCAR-specific quantities not available from vasprun.xml.
from_file(filename: str = 'OUTCAR')[source]#

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

Parameters:

filename (str) – Filename of the OUTCAR file to parse

static get_all_total_energies(filename: str = 'OUTCAR', lines: list[str] | None = None) → list[ndarray][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

Returns:

A list of energie for every electronic step at every ionic step

Return type:

list

static get_band_properties(filename: str = 'OUTCAR', lines: list[str] | None = None)[source]#

Extract the Fermi level, valence band maximum (VBM) and conduction band minimum (CBM) at every ionic step from the OUTCAR file.

The values are derived from the band No.  band energies  occupation tables printed in the OUTCAR after each self-consistent cycle.

Parameters:

  • filename (str) – Filename of the OUTCAR file to parse

  • lines (list/None) – Lines already read from the file

Returns:

numpy.ndarray: Fermi levels (eV) for each ionic step numpy.ndarray: VBM values (eV), shape (n_spins, n_ionic_steps) numpy.ndarray: CBM values (eV), shape (n_spins, n_ionic_steps)

Return type:

tuple

static get_broyden_mixing_mesh(filename: str = 'OUTCAR', lines: list[str] | None = 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

Returns:

Mesh size

Return type:

int

get_cells(filename: str = 'OUTCAR', lines: list[str] | None = 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

Returns:

A 3x3xM array of the cell shape in $AA$

where M is the number of time steps

Return type:

numpy.ndarray

static get_cpu_time(filename: str = 'OUTCAR', lines: list[str] | None = None)[source]#

Returns the total CPU time in seconds

Parameters:

  • filename (str) – OUTCAR filename

  • lines (list/None) – lines read from the file

Returns:

CPU time in seconds

Return type:

float

static get_dipole_moments(filename: str = 'OUTCAR', lines: list[str] | None = 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

Returns:

A list of dipole moments in (eA) for each electronic step

Return type:

list

static get_ediel_sol(filename: str = 'OUTCAR', lines: list[str] | None = None) → ndarray[source]#

Gets the dielectric solvation energy (Ediel_sol) for every ionic step from the OUTCAR file.

This energy is only present when an implicit solvation model is used (e.g. with the VASPsol or VASP built-in solvation via LSOL = .TRUE.). It represents the electrostatic interaction energy between the solute and the implicit solvent.

Parameters:

  • filename (str) – Filename of the OUTCAR file to parse

  • lines (list/None) – lines read from the file

Returns:

A 1xM array of the solvation energies in eV, where M is the number of ionic steps

Return type:

numpy.ndarray

static get_elapsed_time(filename: str = 'OUTCAR', lines: list[str] | None = None)[source]#

Returns the elapsed time in seconds

Parameters:

  • filename (str) – OUTCAR filename

  • lines (list/None) – lines read from the file

Returns:

elapsed time in seconds

Return type:

float

static get_elastic_constants(filename: str = 'OUTCAR', lines: list[str] | None = None)[source]#

Read the elastic stiffness tensor from the OUTCAR file.

The elastic constants are computed by VASP when IBRION=6 is set in the INCAR. VASP prints the full 6x6 Voigt-notation elastic moduli matrix under the heading TOTAL ELASTIC MODULI (kBar); this method converts those values to GPa.

Parameters:

  • filename (str) – Filename of the OUTCAR file to parse

  • lines (list/None) – Lines already read from the file

Returns:

A 6x6 array of elastic constants in GPa in Voigt notation (order: xx, yy, zz, xy, yz, xz), or None if no elastic constants are found.

Return type:

numpy.ndarray or None

static get_energy_components(filename: str = 'OUTCAR', lines: list[str] | None = None)[source]#

Gets the individual components of the free energy energy for every electronic step from the OUTCAR file

alpha Z PSCENC = -0.19957337 Ewald energy TEWEN = -73.03212173 -Hartree energ DENC = -0.10933240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -26.17018410 PAW double counting = 168.82497547 -136.88269783 entropy T*S EENTRO = -0.00827174 eigenvalues EBANDS = 10.35379785 atomic energy EATOM = 53.53616173 Solvation Ediel_sol = 0.00000000

Parameters:

  • filename (str) – Filename of the OUTCAR file to parse

  • lines (list/None) – lines read from the file

Returns:

A 1xM array of the total energies in $eV$ where M is the number of time steps

Return type:

numpy.ndarray

static get_energy_sigma_0(filename: str = 'OUTCAR', lines: list[str] | None = None) → ndarray[source]#

Gets the energy extrapolated to sigma->0 for every ionic step from the OUTCAR file.

VASP prints an extrapolated energy energy(sigma->0) which removes the broadening-dependent entropy contribution. This is useful for comparing energies computed with finite electronic temperature (ISMEAR, SIGMA) as it approximates the T=0 energy. Corresponds to e_0_energy in vasprun.xml.

Parameters:

  • filename (str) – Filename of the OUTCAR file to parse

  • lines (list/None) – lines read from the file

Returns:

A 1xM array of the sigma->0 extrapolated energies in eV, where M is the number of ionic steps

Return type:

numpy.ndarray

static get_energy_without_entropy(filename: str = 'OUTCAR', lines: list[str] | None = None) → ndarray[source]#

Gets the energy without entropy (E_wo_entrp) for every ionic step from the OUTCAR file.

This corresponds to the energy without entropy value printed by VASP in the FREE ENERGIE OF THE ION-ELECTRON SYSTEM block and is equivalent to the e_wo_entrp tag in vasprun.xml. It equals E_free + T*S, i.e. the total energy before subtracting the electronic entropy contribution.

Parameters:

  • filename (str) – Filename of the OUTCAR file to parse

  • lines (list/None) – lines read from the file

Returns:

A 1xM array of the energies without entropy in eV, where M is the number of ionic steps

Return type:

numpy.ndarray

static get_fermi_level(filename: str = 'OUTCAR', lines: list[str] | None = None) → float | 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

Returns:

The Kohn-Sham Fermi level in eV

Return type:

float

get_forces(filename: str = 'OUTCAR', lines: list[str] | None = None, n_atoms: int | None = 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

Returns:

A Nx3xM array of forces in $eV / AA$

where N is the number of atoms and M is the number of time steps

Return type:

numpy.ndarray

static get_irreducible_kpoints(filename: str = 'OUTCAR', reciprocal: bool = True, weight: bool = True, planewaves: bool = True, lines: list[str] | None = 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

Returns:

An array of k-points

Return type:

numpy.ndarray

static get_kinetic_energy_error(filename: str = 'OUTCAR', lines: list[str] | None = None) → float[source]#

Get the kinetic energy error

Parameters:

  • filename (str) – Filename of the OUTCAR file to parse

  • lines (list/None) – lines read from the file

Returns:

The kinetic energy error in eV

Return type:

float

static get_magnetization(filename: str = 'OUTCAR', lines: list[str] | None = None)[source]#

Gets the magnetization

Parameters:

  • filename (str) – Filename of the OUTCAR file to parse

  • lines (list/None) – lines read from the file

Returns:

A list with the mgnetization values

Return type:

list

static get_memory_used(filename: str = 'OUTCAR', lines: list[str] | None = None)[source]#

Returns the maximum memory used during the simulation in kB

Parameters:

  • filename (str) – OUTCAR filename

  • lines (list/None) – lines read from the file

Returns:

Maximum memory used in kB

Return type:

float

static get_nelect(filename: str = 'OUTCAR', lines: list[str] | None = None) → float | None[source]#

Returns the number of electrons in the simulation

Parameters:

  • filename (str) – OUTCAR filename

  • lines (list/None) – lines read from the file

Returns:

The number of electrons in the simulation

Return type:

float

static get_number_of_atoms(filename: str = 'OUTCAR', lines: list[str] | None = None) → int[source]#

Returns the number of ions in the simulation

Parameters:

  • filename (str) – OUTCAR filename

  • lines (list/None) – lines read from the file

Returns:

The number of ions in the simulation

Return type:

int

get_positions(filename: str = 'OUTCAR', lines: list[str] | None = None, n_atoms: int | None = 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

Returns:

A Nx3xM array of positions in $AA$

where N is the number of atoms and M is the number of time steps

Return type:

numpy.ndarray

get_positions_and_forces(filename: str = 'OUTCAR', lines: list[str] | None = None, n_atoms: int | None = 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

Returns:

[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: str = 'OUTCAR', lines: list[str] | None = None)[source]#
Parameters:

  • filename (str) – Filename of the OUTCAR file to parse

  • lines (list/None) – lines read from the file

Returns:

Steps during the simulation

Return type:

numpy.ndarray

static get_stresses(filename: str = 'OUTCAR', lines: list[str] | None = None, si_unit: bool = True)[source]#
Parameters:

  • filename (str) – Input filename

  • lines (list/None) – lines read from the file

  • si_unit (bool) – True SI units are used

Returns:

An array of stress values

Return type:

numpy.ndarray

static get_system_time(filename: str = 'OUTCAR', lines: list[str] | None = None)[source]#

Returns the system time in seconds

Parameters:

  • filename (str) – OUTCAR filename

  • lines (list/None) – lines read from the file

Returns:

system time in seconds

Return type:

float

static get_temperatures(filename: str = 'OUTCAR', lines: list[str] | None = 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

Returns:

An array of temperatures in Kelvin

Return type:

numpy.ndarray

get_time(filename: str = 'OUTCAR', lines: list[str] | None = 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

Returns:

An array of time values in fs

Return type:

numpy.ndarray

static get_total_energies(filename: str = 'OUTCAR', lines: list[str] | None = None) → ndarray[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

Returns:

A 1xM array of the total energies in $eV$

where M is the number of time steps

Return type:

numpy.ndarray

static get_user_time(filename: str = 'OUTCAR', lines: list[str] | None = None)[source]#

Returns the User time in seconds

Parameters:

  • filename (str) – OUTCAR filename

  • lines (list/None) – lines read from the file

Returns:

User time in seconds

Return type:

float

get_vasp_version(filename: str = 'OUTCAR', lines: list[str] | None = None) → str[source]#

Read the VASP version string from the first line of the OUTCAR file.

Parameters:

  • filename (str) – Filename of the OUTCAR file to parse

  • lines (list/None) – Lines already read from the file

Returns:

VASP version string (e.g. "vasp.6.3.2" or "vasp.5.4.4")

Return type:

str

to_dict_minimal() → dict[source]#

Return a dictionary containing only the OUTCAR-specific quantities not available from vasprun.xml. This is used when both output files are present to avoid duplication.

Returns:

Dictionary with keys: kin_energy_error, broyden_mixing,

stresses, irreducible_kpoints, irreducible_kpoint_weights, number_plane_waves, energy_components, resources.

Return type:

dict