[QE-users] [Pw_forum] How to calculate atomic magnetic moment in the non-collinear spin-orbit calculations

[Marcelo Albuquerque]

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 users at lists.quantum-espresso.org
> > 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
> >
>
> ------------------------------
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20201211/63472f62/attachment.html>