effmass.outputs

A module for plotting and summarising segments information, density-of-states information and effective mass analysis.

effmass.outputs.make_table(segments, which_values=None)

Prints table summary of segments data to terminal

Parameters:

• segments (list) – Which segments to use.
• which_values (list) – use ‘least squares’ or ‘finite differences’ (default: both)

effmass.outputs.plot_dos(DataVasp, figsize=(8, 8))

Plots density of states (states/unit-cell) against energy (eV).

Parameters:

• DataVasp (DataVasp) – instance of the DataVasp class.
• figsize (list) – Size of matplotlib figure. Default: (8, 8)

Returns:

tuple containing instance of the matplotlib.pyplot.figure class and matplotlib.pyplot.axes class.

Return type:

Figure, Axes

Notes

The valence band maximum is set to 0 eV.

effmass.outputs.plot_integrated_dos(DataVasp, figsize=(8, 8))

Plots integrated density of states (states/unit-cell) against energy (eV).

Parameters:

• DataVasp (DataVasp) – instance of the DataVasp class.
• figsize (list) – Size of matplotlib figure. Default: (8, 8)

Returns:

tuple containing instance of the matplotlib.pyplot.figure class and matplotlib.pyplot.axes class.

Return type:

Figure, Axes

Notes

The valence band maximum is set to 0 eV.

effmass.outputs.plot_segments(Data, Settings, segments, savefig=False, random_int=None, figsize=(8, 8))

Plots bandstructure overlaid with the DFT-calculated points for each Segment instance. Each Segment is labelled with it’s direction in reciprocal space and index number from the segments argument.

Parameters:

• Data (Data) – instance of the Data class.
• Settings (Settings) – instance of the Settings class.
• segments (list(Segment)) – A list of instances of the Segment class.
• figsize (list) – Size of matplotlib figure. Default: (8, 8)

Returns:

tuple containing instance of the matplotlib.pyplot.figure class and matplotlib.pyplot.axes class.

Return type:

Figure, Axes

Notes

The x-axis of the plot is not to scale.