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It's well known that VASP can print three orthogonal spin projections at each k point corresponding to each band in the file PROCAR controlled by the tags LORBIT and RWIGS. Is there a way to obtain the same information from calculations done by QE?

This problem is also discussed here.

Regards, HZ

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2 Answers 2

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If you do a noncollinear calculation, you can then get the spin projections along the x, y and z axes by utilizing the post-processing executable pp.x and choosing plot_num=7 and spin_component=1/2/3. You can see other options in the input documentation.

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I noticed the following answer on QE mail list from Thomas Brumme, which is inconsistent with the answer suggested by Maxim-s:

Dear Luiz,

the correct tool you search is bands.x - if you look at the description of it, you will find the key word

lsigma(i), i=1,3 which does the job. Usually, bands.x is used for paths along high symmetry lines in the BZ but you can also provide a full MP grid if you want to plot the spin texture in the whole BZ. I actually did this for a manuscript which is in the still-to-be-finalized stage since ages...

Kind regards

Thomas

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    $\begingroup$ Please click "edit" and then click the box that says "community wiki". The reason why I ask this is because you're pasting an answer that was mostly written by Thomas (not yourself), so it's a "community answer", not an individual answer. $\endgroup$
    – Nike Dattani
    Jun 2, 2022 at 14:49
  • $\begingroup$ I can't find the box that says "community wiki". $\endgroup$
    – Hongyi Zhao
    Jun 3, 2022 at 15:08
  • $\begingroup$ It was completed for you yestrrday :) $\endgroup$
    – Nike Dattani
    Jun 4, 2022 at 2:51
  • $\begingroup$ But I still don't understand how exactly you do it. $\endgroup$
    – Hongyi Zhao
    Jun 4, 2022 at 23:27

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