Calculation¶

class py4vasp.Calculation(*args, **kwargs)¶

Manage access to input and output of VASP calculations.

This is the main user interface if you want to simply investigate the results of VASP calculations. Create a Calculation object associated with the VASP calculation that you run. Then you can access the properties of that calculation via the attributes of the object.

Examples

>>> calc = Calculation.from_path("path_to_your_calculation")
>>> calc.dos.plot()         # to plot the density of states
>>> calc.magnetism.read()   # to read the magnetic moments
>>> calc.structure.print()  # to print the structure in a POSCAR format

Notes

To create new instances, you should use the classmethod from_path() or from_file(). This will ensure that the path to your VASP calculation is properly set and all features work as intended.

band¶

The electronic band structure. (py4vasp.data.Band)

• py4vasp.data.Band.plot()

• py4vasp.data.Band.print()

• py4vasp.data.Band.read()

• py4vasp.data.Band.to_dict()

• py4vasp.data.Band.to_frame()

• py4vasp.data.Band.to_graph()

• py4vasp.data.Band.to_image()

• py4vasp.data.Band.to_plotly()

born_effective_charge¶

The Born effective charge tensors coupling electric field and atomic displacement. (py4vasp.data.BornEffectiveCharge)

• py4vasp.data.BornEffectiveCharge.print()

• py4vasp.data.BornEffectiveCharge.read()

• py4vasp.data.BornEffectiveCharge.to_dict()

density¶

The charge and magnetization density. (py4vasp.data.Density)

• py4vasp.data.Density.plot()

• py4vasp.data.Density.print()

• py4vasp.data.Density.read()

• py4vasp.data.Density.to_dict()

dielectric_function¶

The dielectric function resulting from electrons and ions. (py4vasp.data.DielectricFunction)

• py4vasp.data.DielectricFunction.plot()

• py4vasp.data.DielectricFunction.print()

• py4vasp.data.DielectricFunction.read()

• py4vasp.data.DielectricFunction.to_dict()

• py4vasp.data.DielectricFunction.to_graph()

• py4vasp.data.DielectricFunction.to_image()

• py4vasp.data.DielectricFunction.to_plotly()

dielectric_tensor¶

The static dielectric tensor obtained from linear response. (py4vasp.data.DielectricTensor)

• py4vasp.data.DielectricTensor.print()

• py4vasp.data.DielectricTensor.read()

• py4vasp.data.DielectricTensor.to_dict()

dispersion¶

Generic class for all dispersions (electrons, phonons). (py4vasp.data.Dispersion)

• py4vasp.data.Dispersion.plot()

• py4vasp.data.Dispersion.print()

• py4vasp.data.Dispersion.read()

• py4vasp.data.Dispersion.to_dict()

dos¶

The electronic density of states (DOS). (py4vasp.data.Dos)

• py4vasp.data.Dos.plot()

• py4vasp.data.Dos.print()

• py4vasp.data.Dos.read()

• py4vasp.data.Dos.to_dict()

• py4vasp.data.Dos.to_frame()

• py4vasp.data.Dos.to_graph()

• py4vasp.data.Dos.to_image()

• py4vasp.data.Dos.to_plotly()

elastic_modulus¶

The elastic modulus (second derivatives w.r.t. strain) (py4vasp.data.ElasticModulus)

• py4vasp.data.ElasticModulus.print()

• py4vasp.data.ElasticModulus.read()

• py4vasp.data.ElasticModulus.to_dict()

energy¶

The energy data for one or several steps of a relaxation or MD simulation. (py4vasp.data.Energy)

• py4vasp.data.Energy.labels()

• py4vasp.data.Energy.plot()

• py4vasp.data.Energy.print()

• py4vasp.data.Energy.read()

• py4vasp.data.Energy.to_dict()

• py4vasp.data.Energy.to_graph()

• py4vasp.data.Energy.to_image()

• py4vasp.data.Energy.to_numpy()

• py4vasp.data.Energy.to_plotly()

fatband¶

Access data for producing BSE fatband plots. (py4vasp.data.Fatband)

• py4vasp.data.Fatband.print()

• py4vasp.data.Fatband.read()

• py4vasp.data.Fatband.to_dict()

force¶

The forces acting on the atoms for selected steps of the simulation. (py4vasp.data.Force)

• py4vasp.data.Force.plot()

• py4vasp.data.Force.print()

• py4vasp.data.Force.read()

• py4vasp.data.Force.to_dict()

force_constant¶

The force constants (second derivatives of atomic displacement). (py4vasp.data.ForceConstant)

• py4vasp.data.ForceConstant.print()

• py4vasp.data.ForceConstant.read()

• py4vasp.data.ForceConstant.to_dict()

internal_strain¶

The internal strain (py4vasp.data.InternalStrain)

• py4vasp.data.InternalStrain.print()

• py4vasp.data.InternalStrain.read()

• py4vasp.data.InternalStrain.to_dict()

kpoint¶

The k points used in the Vasp calculation. (py4vasp.data.Kpoint)

• py4vasp.data.Kpoint.distances()

• py4vasp.data.Kpoint.labels()

• py4vasp.data.Kpoint.line_length()

• py4vasp.data.Kpoint.mode()

• py4vasp.data.Kpoint.number_kpoints()

• py4vasp.data.Kpoint.number_lines()

• py4vasp.data.Kpoint.path_indices()

• py4vasp.data.Kpoint.print()

• py4vasp.data.Kpoint.read()

• py4vasp.data.Kpoint.to_dict()

magnetism¶

The magnetic moments and localized charges for selected ionic steps. (py4vasp.data.Magnetism)

• py4vasp.data.Magnetism.charges()

• py4vasp.data.Magnetism.moments()

• py4vasp.data.Magnetism.plot()

• py4vasp.data.Magnetism.print()

• py4vasp.data.Magnetism.read()

• py4vasp.data.Magnetism.to_dict()

• py4vasp.data.Magnetism.total_charges()

• py4vasp.data.Magnetism.total_moments()

pair_correlation¶

The pair-correlation function for one or several blocks of an MD simulation. (py4vasp.data.PairCorrelation)

• py4vasp.data.PairCorrelation.labels()

• py4vasp.data.PairCorrelation.plot()

• py4vasp.data.PairCorrelation.print()

• py4vasp.data.PairCorrelation.read()

• py4vasp.data.PairCorrelation.to_dict()

• py4vasp.data.PairCorrelation.to_graph()

• py4vasp.data.PairCorrelation.to_image()

• py4vasp.data.PairCorrelation.to_plotly()

phonon_band¶

The phonon band structure. (py4vasp.data.PhononBand)

• py4vasp.data.PhononBand.plot()

• py4vasp.data.PhononBand.print()

• py4vasp.data.PhononBand.read()

• py4vasp.data.PhononBand.to_dict()

• py4vasp.data.PhononBand.to_graph()

• py4vasp.data.PhononBand.to_image()

• py4vasp.data.PhononBand.to_plotly()

phonon_dos¶

The phonon density of states (DOS). (py4vasp.data.PhononDos)

• py4vasp.data.PhononDos.plot()

• py4vasp.data.PhononDos.print()

• py4vasp.data.PhononDos.read()

• py4vasp.data.PhononDos.to_dict()

• py4vasp.data.PhononDos.to_graph()

• py4vasp.data.PhononDos.to_image()

• py4vasp.data.PhononDos.to_plotly()

piezoelectric_tensor¶

The piezoelectric tensor (second derivatives w.r.t. strain and field) (py4vasp.data.PiezoelectricTensor)

• py4vasp.data.PiezoelectricTensor.print()

• py4vasp.data.PiezoelectricTensor.read()

• py4vasp.data.PiezoelectricTensor.to_dict()

polarization¶

The static polarization of the structure obtained from linear response. (py4vasp.data.Polarization)

• py4vasp.data.Polarization.print()

• py4vasp.data.Polarization.read()

• py4vasp.data.Polarization.to_dict()

projector¶

The projectors used for atom and orbital resolved quantities. (py4vasp.data.Projector)

• py4vasp.data.Projector.parse_selection()

• py4vasp.data.Projector.print()

• py4vasp.data.Projector.read()

• py4vasp.data.Projector.select()

• py4vasp.data.Projector.to_dict()

stress¶

The stress acting on the unit cell for selected steps of the simulation. (py4vasp.data.Stress)

• py4vasp.data.Stress.print()

• py4vasp.data.Stress.read()

• py4vasp.data.Stress.to_dict()

structure¶

The structure of the crystal for selected steps of the simulation. (py4vasp.data.Structure)

• py4vasp.data.Structure.cartesian_positions()

• py4vasp.data.Structure.number_atoms()

• py4vasp.data.Structure.number_steps()

• py4vasp.data.Structure.plot()

• py4vasp.data.Structure.print()

• py4vasp.data.Structure.read()

• py4vasp.data.Structure.to_POSCAR()

• py4vasp.data.Structure.to_ase()

• py4vasp.data.Structure.to_dict()

• py4vasp.data.Structure.to_mdtraj()

• py4vasp.data.Structure.volume()

system¶

Extract the system tag from the INCAR file. (py4vasp.data.System)

• py4vasp.data.System.print()

• py4vasp.data.System.read()

• py4vasp.data.System.to_dict()

topology¶

This class accesses the topology of the crystal. (py4vasp.data.Topology)

• py4vasp.data.Topology.elements()

• py4vasp.data.Topology.ion_types()

• py4vasp.data.Topology.names()

• py4vasp.data.Topology.number_atoms()

• py4vasp.data.Topology.print()

• py4vasp.data.Topology.read()

• py4vasp.data.Topology.to_POSCAR()

• py4vasp.data.Topology.to_dict()

• py4vasp.data.Topology.to_frame()

• py4vasp.data.Topology.to_mdtraj()

velocity¶

The ion velocities for all steps of the calculation. (py4vasp.data.Velocity)

• py4vasp.data.Velocity.plot()

• py4vasp.data.Velocity.print()

• py4vasp.data.Velocity.read()

• py4vasp.data.Velocity.to_dict()

property INCAR¶

The INCAR file of the VASP calculation.

property KPOINTS¶

The KPOINTS file of the VASP calculation.

property POSCAR¶

The POSCAR file of the VASP calculation.

classmethod from_file(file_name)¶

Set up a Calculation from a particular file.

Typically this limits the amount of information, you have access to, so prefer creating the instance with the from_path() if possible.

Parameters:

file_name (str of pathlib.Path) – Name of the file from which the data is read.

Returns:

A calculation accessing the data in the given file.

Return type:

Calculation

classmethod from_path(path_name)¶

Set up a Calculation for a particular path and so that all files are opened there.

Parameters:

path_name (str or pathlib.Path) – Name of the path associated with the calculation.

Returns:

A calculation associated with the given path.

Return type:

Calculation

path()¶

Return the path in which the calculation is run.