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For an Open-Source project I am trying to construct the Brillouin zone from the primitive vectors of the unit cell. I need to algorithmically generate the edge points of the Brillouin zone (and which points are connected) so that I can plot it and the user can click on these points to choose a path in the reciprocal space that can be used in a band structure calculation.

This feature is already implemented in xcrysden but in the documentation it is not explained how it is done.

How can it be done?

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    $\begingroup$ The 'references' section of the linked page links to this paper where the abstract says, In this article the program functions are presented with a short description of the algorithms. Have you looked at this paper? $\endgroup$
    – Kyle Kanos
    Oct 6, 2017 at 1:17
  • $\begingroup$ @KyleKanos Thanks a lot. No I didn't look at this paper yet and it cites nice sources for my problem. $\endgroup$
    – Jannick
    Oct 6, 2017 at 8:33

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I recently wrote a small python program for creating three-dimensional Brillouin zones and surface BZs: https://github.com/CZJ2020/DrawBZ . Note that you need to input primitive vectors of the bulk BZ instead of the real-space unit cell, which is pretty easy to do.

Welcome to use the program!

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  • $\begingroup$ While this link may answer the question, it is better to include the essential parts of the answer here and provide the link for reference. Link-only answers can become invalid if the linked page changes. - From Review $\endgroup$
    – Miyase
    Jul 18, 2022 at 16:21

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