RegularBandStructure

class aimstools.bandstructures.regular_bandstructure.RegularBandStructure(outputfile, soc=False)

Bases: aimstools.bandstructures.base.BandStructureBaseClass

get_spectrum(bandpath=None, reference=None)

plot(axes=None, **kwargs)

Main function to handle plotting of band structures. Supports all keywords of plot().

Example

>>> from aimstools.bandstructures import RegularBandStructure as RBS
>>> bs = RBS("path/to/dir")
>>> bs.plot()

Parameters:

• axes (matplotlib.axes.Axes) – Axes to draw on, defaults to None.
• figsize (tuple) – Figure size in inches. Defaults to (5,5).
• filename (str) – Saves figure to file. Defaults to None.
• spin (int) – Spin channel, can be “up”, “dn”, 0 or 1. Defaults to 0.
• bandpath (str) – Band path for plotting of form “GMK,GA”.
• reference (str) – Energy reference for plotting, e.g., “VBM”, “middle”, “fermi level”. Defaults to None.
• show_fermi_level (bool) – Show Fermi level. Defaults to True.
• fermi_level_color (str) – Color of Fermi level line. Defaults to fermi_color.
• fermi_level_alpha (float) – Alpha channel of Fermi level line. Defaults to 1.0.
• fermi_level_linestyle (str) – Line style of Fermi level line. Defaults to “–“.
• fermi_level_linewidth (float) – Line width of Fermi level line. Defaults to mpllinewidth.
• show_grid_lines (bool) – Show grid lines for axes ticks. Defaults to True.
• grid_lines_axes (str) – Show grid lines for given axes. Defaults to “x”.
• grid_linestyle (tuple) – Grid lines linestyle. Defaults to (0, (1, 1)).
• grid_linewidth (float) – Width of grid lines. Defaults to 1.0.
• grid_linecolor (str) – Grid lines color. Defaults to mutedblack.
• show_jumps (bool) – Show jumps between Brillouin zone sections by darker vertical lines. Defaults to True.
• jumps_linewidth (float) – Width of jump lines. Defaults to mpllinewidth.
• jumps_linestyle (str) – Line style of the jump lines. Defaults to “-“.
• jumps_linecolor (str) – Color of the jump lines. Defaults to mutedblack.
• show_bandstructure (bool) – Show band structure lines. Defaults to True.
• bands_color (bool) – Color of the band structure lines. Synonymous with color. Defaults to mutedblack.
• bands_linewidth (float) – Line width of band structure lines. Synonymous with linewidth. Defaults to mpllinewidth.
• bands_linestyle (str) – Band structure lines linestyle. Synonymous with linestyle. Defaults to “-“.
• bands_alpha (float) – Band structure lines alpha channel. Synonymous with alpha. Defaults to 1.0.
• show_bandgap_vertices (bool) – Show direct and indirect band gap transitions. Defaults to True.
• window (tuple) – Window on energy axis, can be float or tuple of two floats in eV. Defaults to 3 eV.
• y_tick_locator (float) – Places ticks on energy axis on regular intervals. Defaults to 0.5 eV.

Returns:

axes – Axes object.

read_bandfiles(bandfiles)

set_spectrum(bandpath=None, reference=None)

spectrum