Dear Ming, I completely agree with Mr. Paullato, but, more precisely, in the case of non-collinear calculations, you have to specify nspin = 4, actually. There are other options you have to deal with in other to perform such a task. Please check the documentation below, as well as the corresponding projwfc.x one:
https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm368 HIH. Best of luck. * Marcelo Albuquerque* * Ph.D. Candidate* * Physics Institute* *Universidade Federal Fluminense (UFF)* * Niterói/RJ - Brazil* On Fri, Dec 11, 2020 at 8:00 AM Lorenzo Paulatto wrote: > > Dear Ming, > > the projwfc will compute spin-up and spin-down Lowdin charges, but only > if you did include spin in your pw calculation, by setting nspin=2. > > kind reagrds > > > On 2020-12-11 06:34, Ming Lei wrote: > > Dear Users, > > > > After running projwfc.x, at the end of the output file, it shows > > > > Lowdin Charges: > > > > ? ? ?Atom # ? 1: total charge = ?13.5212, s, p, d, f = 2.6218 ?5.9990 > > ?4.9003 > > ? ? ?Atom # ? 2: total charge = ?13.5212, s, p, d, f = 2.6218 ?5.9990 > > ?4.9003 > > ? ? ?Atom # ? 3: total charge = ? 7.0913, s, p, d, f = 1.9097 ?5.1816 > > ?0.0000 > > ? ? ?Atom # ? 4: total charge = ? 7.0913, s, p, d, f = 1.9097 ?5.1816 > > ?0.0000 > > ? ? ?Atom # ? 5: total charge = ? 7.0913, s, p, d, f = 1.9097 ?5.1816 > > ?0.0000 > > ? ? ?Atom # ? 6: total charge = ? 7.0913, s, p, d, f = 1.9097 ?5.1816 > > ?0.0000 > > ? ? ?Atom # ? 7: total charge = ? 7.0913, s, p, d, f = 1.9097 ?5.1816 > > ?0.0000 > > ? ? ?Atom # ? 8: total charge = ? 7.0913, s, p, d, f = 1.9097 ?5.1816 > > ?0.0000 > > ? ? ?Spilling Parameter: ? 0.0059 > > > > There is no information about the?magnetic moment of each atom.? So > > how to?calculate atomic magnetic moment in the non-collinear > > spin-orbit calculations? > > > > Any suggestion will?be appreciated. Thank you. > > > > Ming Lei > > University of California, Riverside > > > > _______________________________________________ > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > > users mailing list [email protected] > > https://lists.quantum-espresso.org/mailman/listinfo/users > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20201211/036b36b5/attachment-0001.html > > > > ------------------------------ > >
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