Bandstructures

class aimstools.bandstructures.bandstructure.BandStructure(outputfile)

Represents a collection of band structures.

The bandstructure class is a wrapper for regular band structures and mulliken-projected band structures. To access these classes individually, see regular_bandstructure and mulliken_bandstructure. They are stored as properties (if calculated).

>>> from aimstools import BandStructure
>>> bs = BandStructure("/path/to/outputfile")

The plot() is a wrapper that chooses a plotting method depending on the settings of the calculation.

>>> bs.plot()

You can get an overview of band structure properties via:

>>> bs.get_properties()

Parameters:outputfile (str) – Path to output file or output directory.

get_properties()

Utility function to print out band gap properties.

mulliken_bandstructure_soc

Returns mulliken_bandstructure with spin-orbit coupling.

mulliken_bandstructure_zora

Returns mulliken_bandstructure without spin-orbit coupling.

plot(axes=None, **kwargs)

plot_brillouin_zone(axes=None, bandpathstring=None, **kwargs)

regular_bandstructure_soc

Returns regular_bandstructure with spin-orbit coupling.

regular_bandstructure_zora

Returns regular_bandstructure without spin-orbit coupling.

Subclasses

• RegularBandStructure
• MullikenBandStructure
• BrillouineZone
• Band Structure Utilities