wulfric.cell.BCT

wulfric.cell.BCT(a: float, c: float)

Constructs primitive body-centred tetragonal cell as defined in [1].

See Body-centred tetragonal (BCT) for the definition of primitive and conventional cells.

Parameters:

afloat

Length of the first two lattice vectors of the conventional cell.

cfloat

Length of the third lattice vector 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.BCT(a=2, c=5)
array([[-1. ,  1. ,  2.5],
       [ 1. , -1. ,  2.5],
       [ 1. ,  1. , -2.5]])