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Matter Modeling

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    $\begingroup$ Welcome to our community! $\endgroup$ Commented Mar 23, 2022 at 16:51
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    $\begingroup$ Why do you think this is not band folding? If you double the size of the cell in any direction, you expect to get twice the number of states you had in the original cell. $\endgroup$ Commented Mar 26, 2022 at 20:53
  • $\begingroup$ You know what... you're right. So: my thoughts were that yes there should indeed be twice as many states, but that they should be degenerate with the already existing bands. So there'd be the same bands but with twice the degeneracy. I was writing something to explain why I thought I was right and realised that the way band folding works is a little more subtle than I'd assumed and this is actually incorrect. Honestly thank you! I can write an answer as I think it's useful, I'd like to give you the tick though if possible. $\endgroup$ Commented Mar 28, 2022 at 10:07
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    $\begingroup$ A minor comment: it's often helpful to plot the points without joining them up, because plotting programs have no idea which points join to which, but the lines can fool you into thinking bands cross when they don't, or vice versa. In your example, if you ignore the lines then you can see the supercell and original cell's bands match perfectly, but the plotting program has mis-joined some supercell bands near crossing points. $\endgroup$ Commented Aug 5, 2022 at 23:00
  • $\begingroup$ How did things go? Have you found an answer now? Perhaps you could write a self-answer with what you've learned about this problem over the last 5.5 months? Were the suggestions by Phil helpful? It would be nice to get this out of the unanswered queue. Please update us! $\endgroup$ Commented Sep 7, 2022 at 14:04