[QE-users] [Pw_forum] How to calculate atomic magnetic moment in the non-collinear spin-orbit calculations
Lorenzo Paulatto
paulatz at gmail.com
Fri Dec 11 17:17:05 CET 2020
On 2020-12-11 16:38, Ming Lei wrote:
> 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
Yes, I had not thought about full-relativistic calculations. That said,
if you do not specify any starting_magnetization, the polarization will
be zero, I can tell you this without the need to do any projection. On
the other hand, if you set a starting_magnetization, the pw.x code will
write-out the polarization itself:
==============================================================================
atom number 5 relative position : 0.0000 0.0000 0.0000
charge : 5.377640
magnetization : 0.000000 0.000000 -0.000000
magnetization/charge: 0.000000 0.000000 -0.000000
polar coord.: r, theta, phi [deg] : 0.000000 180.000000
360.000000
==============================================================================
I don think projwfc gives you the polarization in output in this case,
but what's above may be enough for your need.
cheers
>
> 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
> <marcelofilho at id.uff.br <mailto:marcelofilho at id.uff.br>> 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
> >
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