wulfric.cell.RHL#

wulfric.cell.RHL(a: float, alpha: float)[source]#

Constructs primitive rhombohedral cell as defined in [1].

See Rhombohedral (RHL) for the definition of primitive and conventional cells.

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

Parameters:

afloat: Length of the lattice vectors of the conventional cell.
alphafloat: Angle between vectors \(a_2\) and \(a_3\) of the conventional cell in degrees.

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.RHL(a=3, alpha=40)
array([[ 2.81907786, -1.02606043,  0.        ],
       [ 2.81907786,  1.02606043,  0.        ],
       [ 2.44562241,  0.        ,  1.73750713]])

wulfric.cell.RHL#

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