Dear Thomas, That's exactly what I need, thank you! Good luck with your manuscript!
Best Regards, Luiz G. D. Silveira Associate Professor - UFPR - Brazil Em Qua, Março 30, 2022 1:01 pm, Thomas Brumme escreveu: > Dear Luiz, > > > > the correct tool you search is bands.x - if you look at the description > of it, you will find the key word > > lsigma(i), i=1,3 which does the job. Usually, bands.x is used for paths > along high symmetry lines in the BZ but you can also provide a full MP > grid if you want to plot the spin texture in the whole BZ. I actually did > this for a manuscript which is in the still-to-be-finalized stage since > ages... > > Kind regards > > > Thomas > > > > -- > Dr. rer. nat. Thomas Brumme > Theoretical chemistry > TU Dresden - KOE / 103 > Bergstr. 66c > 01069 Dresden > > > Tel: +49 (0)351 463 40844 > > > email: thomas.bru...@tu-dresden.de > > > > ________________________________ > Von: users <users-boun...@lists.quantum-espresso.org> im Auftrag von Luiz > Gustavo Davanse da Silveira via users <users@lists.quantum-espresso.org> > Gesendet: Mittwoch, 30. März 2022 18:07 > An: Lorenzo Paulatto > Cc: Quantum ESPRESSO users Forum > Betreff: Re: [QE-users] How to compute spin projections? > > > Dear Lorenzo Paulatto, > > > Thanks for your reply. Indeed it does. However I would like to have spin > projections in reciprocal space to plot spin-textures, for example. > > Best regards, > Luiz G. D. Silveira > Associate Professor - UFPR - Brazil > > > Em Qua, Março 30, 2022 3:56 am, Lorenzo Paulatto escreveu: > >> I think if you do a non-collinear spin calculation, QE prints the spin >> around each atom on screen., i.e. : >> ======================================================================= >> == >> ===== >> atom number 1 relative position : 0.0000 0.0000 0.0000 charge : 9.813443 >> magnetization : -0.000086 0.000000 0.000000 magnetization/charge: >> -0.000009 0.000000 0.000000 >> polar coord.: r, theta, phi [deg] : 0.000086 90.000000 180.000000 >> >> ======================================================================= >> == >> ===== >> >> >> >> -- >> Lorenzo Paulatto - Paris >> On Mar 30 2022, at 4:09 am, Luiz Gustavo Davanse da Silveira via users >> <users@lists.quantum-espresso.org> wrote: >> >> >>> Dear QE users and developers, >>> >>> >>> >>> For non-linear calculations VASP print out on the PROCAR file three >>> othogonal spin projections at each k point of each band. Is there an >>> way to obtain the same information from calculations done in QE? >>> >>> Best regards, >>> Luiz G. D Silveira >>> Associate Professor - UFPR - Brazil >>> >>> >>> >>> _______________________________________________ >>> The Quantum ESPRESSO community stands by the Ukrainian >>> people and expresses its concerns about the devastating effects that >>> the Russian military offensive has on their >>> country and on the free and peaceful scientific, cultural, and >>> economic cooperation amongst peoples >>> _______________________________________________ >>> Quantum ESPRESSO is supported by MaX >>> (www.max-centre.eu<http://www.max-centre.eu>) >>> users mailing list users@lists.quantum-espresso.org >>> https://lists.quantum-espresso.org/mailman/listinfo/users >>> >>> >>> >> >> > > > _______________________________________________ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating effects that the > Russian military offensive has on their > country and on the free and peaceful scientific, cultural, and economic > cooperation amongst peoples > _______________________________________________ > Quantum ESPRESSO is supported by MaX > (www.max-centre.eu<http://www.max-centre.eu>) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > > _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ 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
