Can I repeat high symmetry points manually by copying the sequence on input file?

  • 2
    $\begingroup$ Please clarify your specific problem or provide additional details to highlight exactly what you need. As it's currently written, it's hard to tell exactly what you're asking. $\endgroup$
    – Community Bot
    Sep 8, 2022 at 18:36
  • $\begingroup$ As the number of high symmetry points is finite, if you create a path that consider all of them (even that passing through one of them more than one time), you don't need to repeat them. $\endgroup$
    – Camps
    Sep 8, 2022 at 19:03
  • $\begingroup$ Although if you want to increase the accuracy of the curvature of your band structure then you should simply increase the number of points across the particular path. This will increase the cost but will give you better resolution. $\endgroup$
    – Chan
    Sep 8, 2022 at 19:40

1 Answer 1


High Symmetry points for a particular system can be found in the literature and online sources. Such as, the work entitle Band structure diagram paths based on crystallography. Also, you can check online tools like SeeK-path.

Performing calculations by this, you will understand which path suits your structure best and you will know to increase the number of points as well as eigenvalues that need to be computed in a path.

  • $\begingroup$ This doesn't answer the question about repeating the high symmetry points. $\endgroup$
    – Camps
    Sep 10, 2022 at 17:34
  • $\begingroup$ @Camps Sir as far as I have understood the question either it might refer to eg using G—M—K—G—A—L—H—A|L—M|H—K path or using G—M—K—G—A—L—H—A path for calculations. Besides this finding high symmetry points by taking its path on XCrysDen might help here in repetation. $\endgroup$ Sep 10, 2022 at 18:19

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