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 <[email protected]> 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 [email protected] > > https://lists.quantum-espresso.org/mailman/listinfo/users > >
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