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General Questions and Answers / Re: Regarding bandstructure difference between unit cell and repeated cell
« on: September 1, 2020, 13:36 »
The brillouin zone points in the repeated cell are not high-symmetry points in the same way as for the minimal cell, so the band paths are different. No surprise there. I suggest you look are the DOS instead; if you normalize properly (e.g. on a per-atom basis), and use well-converged k-point grids for DOS, the DOS should be similar no matter the repetition.