data Module

Refine the raw data produced by VASP for plotting or analysis.

Usually one is not directly interested in the raw data that is produced but wants to produce either a figure for a publication or some post-processing of the data. This module contains multiple classes that enable these kinds of workflows by extracting the relevant data from the HDF5 file and transforming them into an accessible format. The classes also provide plotting functionality to get a quick insight about the data, which can then be refined either within python or a different tool to obtain publication-quality figures.

Generally, all classes provide a read function that extracts the data from the HDF5 file and puts it into a Python dictionary. Where it makes sense in addition a plot function is available that converts the data into a figure for Jupyter notebooks. In addition, data conversion routines to_X may be available transforming the data into another format or file, which may be useful to generate plots with tools other than Python. For the specifics, please refer to the documentation of the individual classes.


Band(data_context, **kwargs)

The electronic band structure.

BornEffectiveCharge(data_context, **kwargs)

The Born effective charge tensors coupling electric field and atomic displacement.

Density(data_context, **kwargs)

The charge and magnetization density.

DielectricFunction(data_context, **kwargs)

The dielectric function resulting from electrons and ions.

DielectricTensor(data_context, **kwargs)

The static dielectric tensor obtained from linear response.

Dispersion(data_context, **kwargs)

Generic class for all dispersions (electrons, phonons).

Dos(data_context, **kwargs)

The electronic density of states (DOS).

ElasticModulus(data_context, **kwargs)

The elastic modulus (second derivatives w.r.t.

Energy(*args, **kwargs)

The energy data for one or several steps of a relaxation or MD simulation.

Fatband(data_context, **kwargs)

Access data for producing BSE fatband plots.

Force(*args, **kwargs)

The forces acting on the atoms for selected steps of the simulation.

ForceConstant(data_context, **kwargs)

The force constants (second derivatives of atomic displacement).

InternalStrain(data_context, **kwargs)

The internal strain

Kpoint(data_context, **kwargs)

The k points used in the Vasp calculation.

Magnetism(*args, **kwargs)

The magnetic moments and localized charges for selected ionic steps.

PairCorrelation(*args, **kwargs)

The pair-correlation function for one or several blocks of an MD simulation.

PhononBand(data_context, **kwargs)

The phonon band structure.

PhononDos(data_context, **kwargs)

The phonon density of states (DOS).

PiezoelectricTensor(data_context, **kwargs)

The piezoelectric tensor (second derivatives w.r.t.

Polarization(data_context, **kwargs)

The static polarization of the structure obtained from linear response.

Projector(data_context, **kwargs)

The projectors used for atom and orbital resolved quantities.

Stress(*args, **kwargs)

The stress acting on the unit cell for selected steps of the simulation.

Structure(*args, **kwargs)

The structure of the crystal for selected steps of the simulation.

System(data_context, **kwargs)

Extract the system tag from the INCAR file.

Topology(data_context, **kwargs)

This class accesses the topology of the crystal.

Velocity(*args, **kwargs)

The ion velocities for all steps of the calculation.