[QE-users] [Pw_forum] How to calculate atomic magnetic moment in the non-collinear spin-orbit calculations
Ming Lei
mlei012 at ucr.edu
Fri Dec 11 17:35:32 CET 2020
Dear Lorenzo,
Yes. Setting a starting_magnetization and the pw.x code will give me the
polarization.
==============================================================================
atom number 1 relative position : 0.0000 0.0000 0.4277
charge : 12.446079
magnetization : 0.000000 0.000000 2.946589
magnetization/charge: 0.000000 0.000000 0.236748
polar coord.: r, theta, phi [deg] : 2.946589 0.000000
360.000000
==============================================================================
Before I thought this information was not precise enough, so I want to run
projwfc.
Thank you again for your help.
Ming Lei
University of California, Riverside
On Fri, Dec 11, 2020 at 8:17 AM Lorenzo Paulatto <paulatz at gmail.com> wrote:
>
> 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> 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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