q_path

Syntax

q_path = 0 0 0  1/2 0 0  1/3 1/3 0  0 0 0
Meaning

High-symmetry q-points in reduced reciprocal coordinates. These are the endpoint coordinates of the path that pySED samples for the SED plot.

Default

No useful default. Set it explicitly.

Notes

Provide num_qpaths + 1 triples. Fractions such as 1/3 are accepted. If a high-symmetry point is a rational value, prefer fraction input such as 1/3 or 1/2 instead of rounded decimals such as 0.3333333. This avoids unnecessary rounding when pySED checks which q-points are commensurate with the supercell.

For conventional high-symmetry paths and labels, users may refer to the Setyawan-Curtarolo band-structure path paper [Setyawan2010].

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References

[Setyawan2010]

W. Setyawan and S. Curtarolo, “High-throughput electronic band structure calculations: Challenges and tools,” Computational Materials Science 49, 299-312 (2010). https://doi.org/10.1016/j.commatsci.2010.05.010