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 > > > > ------------------------------ > > >
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