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

[Marcelo Albuquerque]

Sorry, Fábio.

You're right. I messed things up :)
I apologize for that.

Yes, you can use lsigma(3) to extract Sz band structures.
But, to do so, I think you have to turn on the variable lspinorb in pw.x
input and use relativistic PP.

Also, you can check the variables lsym and no_overlap for bands.x module. I
can still check the variables lsym and kresolvedos in the projwfc.x code.

Possibly there are examples in the QE's examples directories.


Best of luck,

*       Marcelo Albuquerque*

*         Ph.D. Candidate*

*       Physics Institute*

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



On Thu, Jan 21, 2021 at 8:01 AM Fábio Ferreira wrote:

> Dear Marcelo,
> Thank you for the answer.
>
> My calculations include SOC, they are not spin-polarized.
> I managed to extract information about spin by using the option  (
> *lsigma(i)*  )    in bands.x input file.
>
> Best regards,
> Fabio
>
>
>
> Marcelo Albuquerque <marcelofilho at id.uff.br> escreveu no dia quarta,
> 20/01/2021 ?(s) 12:53:
>
> > Dear F?bio,
> >
> > 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)*
> > *       Niter?i/RJ - Brazil*
> >
> >
> >
> > On Wed, Jan 20, 2021 at 8:01 AM F?bio 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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