The data member for the BulkCharacter is dictionary of form
{band_index : (v, c)}, where v and c are the valence and
conduction character of the band, respectively.
def pawpyseed.analysis.defect_composition.BulkCharacter.__init__ |
( |
|
self, |
|
|
|
structure, |
|
|
|
data, |
|
|
|
energy_levels = None , |
|
|
|
dos = None , |
|
|
|
vbm = None , |
|
|
|
cbm = None , |
|
|
|
metadata = None |
|
) |
| |
Arguments:
structure (pymatgen.core.structure.Structure): crystal structure
energy_levels (list of list): list of energy levels at the different
k-points and spins in each band. Returned by Projector.defect_band_analysis
data: {band_index : (v, c)}, where v and c are the valence and
conduction character of the band, respectively.
Returned by Projector.defect_band_analysis
dos (pymatgen.electronic_structure.dos.DOS or list, None): A pymatgen
density of states or a list containing: 1) energies, 2) density
of states values at those energies, 3) the Fermi level.
vbm (float, None): valence band maximum
cbm (float, None): conduction band minimum
def pawpyseed.analysis.defect_composition.BulkCharacter.plot |
( |
|
self, |
|
|
|
name, |
|
|
|
title = None , |
|
|
|
spinpol = False |
|
) |
| |
Plot the bulk character data. If the energy levels are available,
those are plotted for reference. Otherwise, if the dos is available,
it is plotted for reference.
Arguments:
name (str): Name of the file to which the plot is saved.
Spaces will be replaced with underscores.
title (str, None): Title of the plot. Defaults to name,
so it is recommended to set this.
spinpol (bool, False): Show the spin polarized valence
and conduction character. Only works if the VASP
calculation was spin polarized