vasppy.outcar module¶

coords_from_outcar(filename='OUTCAR')[source]¶

Finds and returns Cartesian coordinates from the OUTCAR file.

Parameters:: ( (filename) – obj:’str’, optional): the name of the OUTCAR file to be read. Default is OUTCAR.
Returns:: The Cartesian coordinates as found in the OUTCAR file, as a NSTEPS x NIONS x 3 numpy array.
Return type:: (np.array)

fermi_energy_from_outcar(filename='OUTCAR')[source]¶

Finds and returns the Fermi energy.

Parameters:: ( (filename) – obj:’str’, optional): the name of the OUTCAR file to be read. Default is OUTCAR.
Returns:: The Fermi energy as found in the OUTCAR file.
Return type:: (Float)

final_energy_from_outcar(filename='OUTCAR')[source]¶

Finds and returns the energy from a VASP OUTCAR file, by searching for the last energy(sigma->0) entry.

Parameters:: filename (Str, optional) – OUTCAR filename. Defaults to ‘OUTCAR’.
Returns:: The last energy read from the OUTCAR file.
Return type:: (Float)

forces_from_outcar(filename='OUTCAR')[source]¶

Finds and returns forces from the OUTCAR file.

Parameters:: ( (filename) – obj:’str’, optional): the name of the OUTCAR file to be read. Default is OUTCAR.
Returns:: The force as found in the OUTCAR file, as a NSTEPS x NIONS x 3 numpy array.
Return type:: (np.array)

potcar_eatom_list_from_outcar(filename='OUTCAR')[source]¶

Returns a list of EATOM values for the pseudopotentials used.

Parameters:: filename (Str, optional) – OUTCAR filename. Defaults to ‘OUTCAR’.
Returns:: A list of EATOM values, in the order they appear in the OUTCAR.
Return type:: (List(Float))

reciprocal_lattice_from_outcar(filename)[source]¶

Finds and returns the reciprocal lattice vectors, if more than one set present, it just returns the last one. :param filename: The name of the outcar file to be read :type filename: Str

Returns:: The reciprocal lattice vectors.
Return type:: List(Float)

vasp_version_from_outcar(filename='OUTCAR')[source]¶

Returns the first line from a VASP OUTCAR file, to get the VASP source version string.

Parameters:: filename (Str, optional) – OUTCAR filename. Defaults to ‘OUTCAR’.
Returns:: The first line read from the OUTCAR file.
Return type:: (Str)