pyiron.vasp.outcar module¶
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class
pyiron.vasp.outcar.
Outcar
[source]¶ Bases:
object
This module is used to parse VASP OUTCAR files.
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parse_dict
¶ A dictionary with all the useful quantities parsed from an OUTCAR file after from_file() is executed
- Type
dict
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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
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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
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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
- Returns
A list of energie for every electronic step at every ionic step
- Return type
list
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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
- Returns
Mesh size
- Return type
int
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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
- Returns
A 3x3xM array of the cell shape in $AA$
where M is the number of time steps
- Return type
numpy.ndarray
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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
- Returns
A list of dipole moments in (eA) for each electronic step
- Return type
list
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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
- Returns
A 1xM array of the total energies in $eV$
where M is the number of time steps
- Return type
numpy.ndarray
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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
- Returns
A 1xM array of the total energies in $eV$
where M is the number of time steps
- Return type
numpy.ndarray
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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
- Returns
The Kohn-Sham Fermi level in eV
- Return type
float
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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
- 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
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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
- Returns
An array of k-points
- Return type
numpy.ndarray
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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
- Returns
The kinetic energy error in eV
- Return type
float
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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
- Returns
A list with the mgnetization values
- Return type
list
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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
- Returns
The number of electrons in the simulation
- Return type
float
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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
- Returns
The number of ions in the simulation
- Return type
int
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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
- 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
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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
- 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
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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
- Returns
Steps during the simulation
- Return type
numpy.ndarray
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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
- Returns
An array of stress values
- Return type
numpy.ndarray
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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
- Returns
An array of temperatures in Kelvin
- Return type
numpy.ndarray
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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
- Returns
An array of time values in fs
- Return type
numpy.ndarray
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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
- Returns
A 1xM array of the total energies in $eV$
where M is the number of time steps
- Return type
numpy.ndarray
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