wulfric.cell.SC_FCC

wulfric.cell.SC_FCC(a: float)

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

\[\begin{split}\begin{matrix} \boldsymbol{a}_1 &=& (0, &a/2, &a/2)\\ \boldsymbol{a}_2 &=& (a/2, &0, &a/2)\\ \boldsymbol{a}_3 &=& (a/2, &a/2, &0) \end{matrix}\end{split}\]

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_FCC(a=2)
array([[0., 1., 1.],
       [1., 0., 1.],
       [1., 1., 0.]])