wulfric.cell.CUB

wulfric.cell.CUB(a: float)

Constructs primitive cubic cell as defined in [1].

See Cubic (CUB) for the definition of primitive and conventional cells.

Parameters:

afloat or int

Length of the three lattice vectors of the conventional cell.

Returns:

cell(3, 3) numpy.ndarray

Matrix of a primitive cell, rows are interpreted as vectors.

cell = [[a1_x, a1_y, a1_z],
        [a2_x, a2_y, a2_z],
        [a3_x, a3_y, a3_z]]

References

[1]

Setyawan, W. and Curtarolo, S., 2010. High-throughput electronic band structure calculations: Challenges and tools. Computational materials science, 49(2), pp. 299-312.

Examples

>>> import wulfric as wulf
>>> wulf.cell.CUB(a=2)
array([[2, 0, 0],
       [0, 2, 0],
       [0, 0, 2]])