vaspparser.dft.waves.electronic.Kpoint

class vaspparser.dft.waves.electronic.Kpoint

Bases: object

All data related to a single k-point is stored in this module

bands

Dict of pyiron_atomistics.objects.waves.settings.Band objects for each spin channel

Type:

dict

value

Value of the k-point

Type:

float

weight

Weight of the k-point used in integration of quantities

Type:

float

eig_occ_matrix

A Nx2 matrix with the first column with eigenvalues and the second with occupancies of every band. N being the number of bands assoiated with the k-point

Type:

numpy.ndarray

__init__()

Methods

__init__()
add_band(eigenvalue, occupancy[, spin])	Add a pyiron_atomistics.objects.waves.core.Band instance

Attributes

eig_occ_matrix	Array of shape (n_spins, n_bands, 2) where the last axis holds [eigenvalue, occupancy] for each band.
value	The k-point coordinates in reciprocal space.
weight	The integration weight of this k-point (sum of all weights equals 1).

add_band(eigenvalue, occupancy, spin=0)

Add a pyiron_atomistics.objects.waves.core.Band instance

Parameters:

• eigenvalue (float) – The eigenvalue associated with the Band instance

• occupancy (flaot) – The occupancy associated with the Band instance

• spin (int) – Spin channel

property eig_occ_matrix

Array of shape (n_spins, n_bands, 2) where the last axis holds [eigenvalue, occupancy] for each band.

Type:

numpy.ndarray

property value

The k-point coordinates in reciprocal space.

Type:

list/numpy.ndarray

property weight

The integration weight of this k-point (sum of all weights equals 1).

Type:

float