[Spglib-users] Actual reciprocal lattice vectors in Spglib

[Marcos V. A. <mar...@id...>]

Hi all,

We’re implementing a post-processing module in Siesta for getting a list of
k-points in the IBZ through a Monkhorst-Pack grid, so that energy levels
are obtained at these points for later use in Boltzmann transport
calculations.

We are having some trouble, however, and it would be good to have the
actual reciprocal lattice vectors that Spglib generates for a given
real-space cell, to check if they are the same that Siesta uses. Is there
any way to get these vectors as output of one of Spglib’s functions?

Best regards,

Marcos.
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Prof. Dr. Marcos Verissimo Alves
Prof. Adjunto II, Curso de Física Computacional
Departamento de Física, Instituto de Ciências Exatas
Universidade Federal Fluminense
Volta Redonda - RJ, Brasil