wulfric.cell.SC_BCC

wulfric.cell.SC_BCC(a: float)

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

\[\begin{split}\begin{matrix} \boldsymbol{a}_1 &=& (-a/2,& a/2,& a/2)\\ \boldsymbol{a}_2 &=& (a/2, &-a/2,& a/2)\\ \boldsymbol{a}_3 &=& (a/2, &a/2, &-a/2) \end{matrix}\end{split}\]

Parameters:

afloat

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
>>> wulfric.cell.SC_BCC(a=2)
array([[-1.,  1.,  1.],
       [ 1., -1.,  1.],
       [ 1.,  1., -1.]])