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

[Fábio Ferreira]

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 à(s) 12:53:

> 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
>> -------------- 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210120/902cf13b/attachment.html>