wulfric.cell.SC_ORCF

wulfric.cell.SC_ORCF(a: float, b: float, c: float)

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

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

Input values are used as they are, therefore, the cell might not be a standard primitive one.

Parameters:

afloat

Length of the first lattice vector of the conventional cell.

bfloat

Length of the second lattice vector 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
>>> wulfric.cell.SC_ORCF(a=3, b=5, c=7)
array([[0. , 2.5, 3.5],
       [1.5, 0. , 3.5],
       [1.5, 2.5, 0. ]])