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

[Fábio Ferreira]

Hi Marcelo,

Thanks for the help!

Best regards,
Fábio

On Thu, 21 Jan 2021, 17:43 Marcelo Albuquerque, <marcelofilho at id.uff.br>
wrote:

> 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
>> >> -------------- next part --------------
>> >> An HTML attachment was scrubbed...
>> >> URL: <
>> >>
>> http://lists.quantum-espresso.org/pipermail/users/attachments/20210119/a7114d6f/attachment-0001.html
>> >> >
>> >>
>> >> ------------------------------
>> >>
>> >>
>> >> _______________________________________________
>> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> > users mailing list users at lists.quantum-espresso.org
>> > https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210125/7f58bcdd/attachment.html>