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pylada.vasp.extract.base

Subpackage containing extraction methods for VASP.

class pylada.vasp.extract.base.ExtractBase[source]

Bases: object

Implementation class for extracting data from VASP output

HubbardU_NLEP[source]

Hubbard U/NLEP parameters.

LDAUType[source]

Type of LDA+U performed.

algo[source]

Returns the kind of algorithms.

all_total_energies[source]

Greps total energies for all electronic steps from OUTCAR.

alphabet[source]

Greps alpha+bet from OUTCAR

cbm[source]

Returns Condunction Band Minimum.

datetime[source]

Greps execution date and time.

density[source]

Computes density of the material.

dielectric_constant[source]

Dielectric constant of the material.

ediff[source]

Greps EDIFF from OUTCAR.

ediffg[source]

Greps EDIFFG from OUTCAR.

eigenvalues[source]

Greps eigenvalues from OUTCAR.

In spin-polarized cases, the leading dimension of the numpy array are spins, followed by kpoints, and finally with bands. In spin-unpolarized cases, the leading dimension are the kpoints, followed by the bands.

electronic_dielectric_constant[source]

Electronic contribution to the dielectric constant.

electropot[source]

Greps average atomic electrostatic potentials from OUTCAR.

encut[source]

Energy cutoff.

energies_sigma0[source]

Greps total energy extrapolated to $sigma=0$ from OUTCAR.

energy

Alias for total_energy.

energy_sigma0[source]

Greps total energy extrapolated to $sigma=0$ from OUTCAR.

errors[source]

List of errors.

Errors that are encountered more than once are not repeated.

extraelectron[source]

Returns charge state of the system.

fermi0K[source]

Fermi energy at zero kelvin.

This procedure recomputes the fermi energy using a step-function. It avoids negative occupation numbers. As such, it may be different from the fermi energy given by vasp, depeneding on the smearing and the smearing function.

fermi_energy[source]

Greps fermi energy from OUTCAR.

fft[source]

Greps recommended or actual fft setting from OUTCAR.

forces[source]

Forces on each atom.

functional[source]

Returns vasp functional used for calculation.

Requires the functional to be pasted at the end of the calculations.

halfmetallic[source]

True if the material is half-metallic.

ialgo[source]

Returns the kind of algorithms.

ibrion[source]

Greps IBRION from OUTCAR.

icharg[source]

Greps ICHARG from OUTCAR.

initial_structure[source]

Structure at start of calculations.

ionic_charges[source]

Greps ionic_charges from OUTCAR.

ionic_dielectric_constant[source]

Ionic contribution to the dielectric constant.

ions_per_specie[source]

Alias for stoichiometry.

is_dft[source]

True if this is a DFT calculation, as opposed to GW.

is_gw[source]

True if this is a GW calculation, as opposed to DFT.

isif[source]

Greps ISIF from OUTCAR.

ismear[source]

Greps smearing function from OUTCAR.

ispin[source]

Greps ISPIN from OUTCAR.

istart[source]

Greps ISTART from OUTCAR.

isym[source]

Greps ISYM from OUTCAR.

iterfiles(**kwargs)[source]

iterates over input/output files.

Parameters:
  • stout (bool) – Include standard output files
  • errors (bool) – Include stderr files.
  • input (bool) – Include INCAR file
  • wavefunctions (bool) – Include WAVECAR file
  • dos (bool) – Include DOSCAR file
  • charge (bool) – Include CHGCAR file
  • structure (bool) – Include POSCAR file
  • contcar (bool) – Include CONTCAR file
  • procar (bool) – Include PROCAR file
kpoints[source]

Greps k-points from OUTCAR.

Numpy array where each row is a k-vector in cartesian units.

lasph[source]

Greps LASPH from OUTCAR.

lcharg[source]

Greps LWAVE from OUTCAR.

lcompat[source]

Greps LCOMPAT from OUTCAR.

lcorr[source]

Greps LCORR from OUTCAR.

ldiag[source]

Greps LDIAG from OUTCAR.

ldipol[source]

Greps LDIPOL from OUTCAR.

lelf[source]

Greps LELF from OUTCAR.

lgga_compat[source]

Greps LGGA_COMPAT from OUTCAR.

lmaxmix[source]

Greps LMAXMIX from OUTCAR.

lnoncollinear[source]

Greps LNONCOLLINEAR from OUTCAR.

lorbit[source]

Greps LORBIT from OUTCAR.

lreal[source]

Greps LREAL from OUTCAR.

lreal_compat[source]

Greps LREAL_COMPAT from OUTCAR.

lsecvar[source]

Greps LSECVAR from OUTCAR.

lsorbit[source]

Greps LSORBIT from OUTCAR.

lvtot[source]

Greps LVTOT from OUTCAR.

lwave[source]

Greps LWAVE from OUTCAR.

magnetization[source]

Greps partial charges from OUTCAR.

This is a numpy array where the first dimension is the ion (eg one row per ion), and the second the partial charges for each angular momentum. The total is not included.

metagga[source]

Greps METAGGA from OUTCAR.

moment[source]

Returns magnetic moment from OUTCAR.

multiplicity[source]

Greps multiplicity of each k-point from OUTCAR.

name[source]

Greps POSCAR title from OUTCAR.

nbands[source]

Number of bands in calculation.

nbprocs[source]

Number of bands in calculation.

nelect[source]

Greps nelect from OUTCAR.

nelm[source]

Greps NELM from OUTCAR.

nelmdl[source]

Greps NELMDL from OUTCAR.

nelmin[source]

Greps NELMIN from OUTCAR.

nonscf[source]

True if non-selfconsistent calculation.

nsw[source]

Greps NSW from OUTCAR.

nupdown[source]

Greps NUPDOWN from OUTCAR.

occupations[source]

Greps occupations from OUTCAR.

In spin-polarized cases, the leading dimension of the numpy array are spins, followed by kpoints, and finally with bands. In spin-unpolarized cases, the leading dimension are the kpoints, followed by the bands.

partial_charges[source]

Greps partial charges from OUTCAR.

This is a numpy array where the first dimension is the ion (eg one row per ion), and the second the partial charges for each angular momentum. The total is not included.

potim[source]

Greps POTIM from OUTCAR.

precision[source]

Greps PREC from OUTCAR.

pressure[source]

Greps last pressure from OUTCAR

pressures[source]

Greps all pressures from OUTCAR

pseudopotential[source]

Title of the first POTCAR.

pulay_pressure[source]

Greps pressure from OUTCAR

qp_eigenvalues[source]

Greps quasi-particle eigenvalues from OUTCAR.

In spin-polarized cases, the leading dimension of the numpy array are spins, followed by kpoints, and finally with bands. In spin-unpolarized cases, the leading dimension are the kpoints, followed by the bands.

reciprocal_volume[source]

Reciprocal space volume (including 2pi).

recommended_fft[source]

Greps recommended or actual fft setting from OUTCAR.

relaxation[source]

Returns the kind of relaxation performed in this calculation.

self_energies[source]

Greps self-energies of each eigenvalue from OUTCAR.

In spin-polarized cases, the leading dimension of the numpy array are spins, followed by kpoints, and finally with bands. In spin-unpolarized cases, the leading dimension are the kpoints, followed by the bands.

sigma[source]

Greps smearing function from OUTCAR.

species[source]

Greps species from OUTCAR.

stoichiometry[source]

Stoichiometry of the compound.

stress[source]

Returns final total stress.

stresses[source]

Returns total stress at each relaxation step.

structure[source]

Greps structure and total energy from OUTCAR.

success[source]

Checks that VASP run has completed.

At this point, checks for the existence of OUTCAR. Then checks that timing stuff is present at end of OUTCAR.

system[source]

Greps system title from OUTCAR.

total_energies[source]

Greps total energies for all ionic steps from OUTCAR.

total_energy[source]

Greps total energy from OUTCAR.

valence[source]

Greps number of valence bands from OUTCAR.

vbm[source]

Returns Valence Band Maximum.

volume[source]

Unit-cell volume.

warnings[source]

List of warnings.

Warnings that are encountered more than once are not repeated.

xc_g0[source]

Greps XC(G=0) from OUTCAR

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