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
<[email protected] <mailto:[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
>
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_______________________________________________
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_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
