[QE-users] Spin polarization in non-colinear SOC band strcuture

[Marcelo Albuquerque]

Dear Fábio,

There are a few examples in QE that shows us how to perform spin-polarized
calculations to extract the spin-polarized band structures of a system.

Here are some of the directories where you can find them:
1) .../QE/PP/examples/example06
2) .../QE/PW/examples/example06
3) .../QE/PW/examples/example11

Here PP stands for Post-Processing. I put it at first because there you're
going to find how to plot the bands.

Hope it can help.

Cheers,
*       Marcelo Albuquerque*

*        Ph.D. Candidate*

*       Physics Institute*

*Universidade Federal Fluminense (UFF)*
*       Niterói/RJ - Brazil*



On Wed, Jan 20, 2021 at 8:01 AM Fábio Ferreira wrote:

>
> Dear all,
>
> I have carried out calculations for transition metal dichalcogenides like
> MoS2 including spin-orbit-coupling.
> In this paper (https://doi.org/10.1039/C9RA10199C) they extract the value
> of spin component Sz as you can be seen in Figs. 1 and 3.
> I would like to know if it is possible to extract information about spin
> polarization in each band at a certain K-point.
>
> Best regards,
> Fabio
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