Hi Marcelo, Thanks for the help!
Best regards, Fábio On Thu, 21 Jan 2021, 17:43 Marcelo Albuquerque, <marcelofi...@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 <marcelofi...@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@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@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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