wulfric.cell.SC_HEX

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

Constructs primitive hexagonal cell as defined in [1].

\[\begin{split}\begin{matrix} \boldsymbol{a}_1 &=& (\frac{a}{2}, &\frac{-a\sqrt{3}}{2}, &0)\\ \boldsymbol{a}_2 &=& (\frac{a}{2}, &\frac{a\sqrt{3}}{2}, &0)\\ \boldsymbol{a}_3 &=& (0, &0, &c) \end{matrix}\end{split}\]

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
>>> wulfric.cell.SC_HEX(a=3, c=5)
array([[ 1.5       , -2.59807621,  0.        ],
       [ 1.5       ,  2.59807621,  0.        ],
       [ 0.        ,  0.        ,  5.        ]])