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

[Ming Lei]

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 <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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