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Published 20 hours ago • verified publisher icon wannier-developers

Time reversal symmetry in wannierization?

Open zhcui opened this issue 4 years ago • 3 comments

Dear Wannier90 Developers,

I have two questions on using the time reversal symmetry in wannierization:

  1. when giving the kpoints block to wannier90 program, is there a way to only provide the kpoints with time reversal symmetry? (i.e. only provide the +k and not -k)
  2. does the wannier90 code itself consider this symmetry inside the optimization, and is the final Wannier orbitals guaranteed to have such symmetry?

Thank you very much!

Best, Zhihao

zhcui avatar Apr 22 '20 08:04 zhcui

Hi all,

Does anyone have idea on this?

Thanks! Zhihao

zhcui avatar May 06 '20 23:05 zhcui

This is currently not implemented in the code. I think there is a modified version here: https://archive.materialscloud.org/record/2020.167 - it would be great if someone would be willing to convert those changes into a PR

giovannipizzi avatar Jun 11 '21 22:06 giovannipizzi

Dear all: I think that it is the best to ask Dr. Arkadiy Davydov, who implemented it and also a Marvel member, to do MR.

hjunlee avatar Jun 21 '21 19:06 hjunlee