Dear Lorenzo and Marcelo, Thank you for your reply. The Lowdin Charges I post was calculated by setting
noncolin = .true. lspinorb = .true. angle1(1)=0.0 angle2(1)=0.0 This is the case of nspin = 4 (nspin = 4 : spin-polarized calculation, noncollinear (magnetization in generic direction) DO NOT specify nspin <https://www.quantum-espresso.org/Doc/INPUT_PW.html#nspin> in this case; specify noncolin <https://www.quantum-espresso.org/Doc/INPUT_PW.html#noncolin>=.TRUE. instead). When noncolin = .true., the Lowdin charges don't have the information about atom magnetic moment. I tried nspin = 2 before, and I had spin-up and spin-down Lowdin charges when nspin =2, but this is not a spin-polarized calculation. So besides projwfc, is there any other way to obtain information about the atomic magnetic moment? For example, in the pp.x, plot_num = 13 is the noncollinear magnetization. But after running pp.x, I don't know how to get the atomic magnetic moment. Ming Lei University of California, Riverside On Fri, Dec 11, 2020 at 3:33 AM Marcelo Albuquerque <[email protected]> wrote: > 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 >> > >> >> ------------------------------ >> >> _______________________________________________ > 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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