[Wien] Spin-polarized state not really spin-polarized
pboulet
pascal.boulet at univ-amu.fr
Sun Oct 30 16:30:30 CET 2022
All right, so here are the MMTOT data:
Starting point of SCF: 123.85779
Converged: 0.05631
And MMI ones:
Starting point:
:MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 71.11022
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 1.03742
:MMI002: MAGNETIC MOMENT IN SPHERE 2 = 1.03736
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 0.62202
:MMI004: MAGNETIC MOMENT IN SPHERE 4 = 0.62205
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = 1.03746
:MMI006: MAGNETIC MOMENT IN SPHERE 6 = 0.62203
:MMI007: MAGNETIC MOMENT IN SPHERE 7 = 0.62196
:MMI008: MAGNETIC MOMENT IN SPHERE 8 = 1.03238
:MMI009: MAGNETIC MOMENT IN SPHERE 9 = 0.62236
:MMI010: MAGNETIC MOMENT IN SPHERE 10 = 0.29692
Converged:
:MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.04102
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 0.00000
:MMI002: MAGNETIC MOMENT IN SPHERE 2 = -0.00015
:MMI003: MAGNETIC MOMENT IN SPHERE 3 = 0.00028
:MMI004: MAGNETIC MOMENT IN SPHERE 4 = 0.00029
:MMI005: MAGNETIC MOMENT IN SPHERE 5 = -0.00003
:MMI006: MAGNETIC MOMENT IN SPHERE 6 = 0.00030
:MMI007: MAGNETIC MOMENT IN SPHERE 7 = 0.00027
:MMI008: MAGNETIC MOMENT IN SPHERE 8 = 0.00104
:MMI009: MAGNETIC MOMENT IN SPHERE 9 = 0.00038
:MMI010: MAGNETIC MOMENT IN SPHERE 10 = 0.00128
Obviously the system converges towards a non-spin polarized state.
From the literature, there has been some experimental investigation on, e.g., Pb(1-x)Tl(x)Te (x=0.001-0.02). One can read: [..] Various mechanisms** which can lead to observable anomalies, including Kondo-like behavior of a non-magnetic degenerate two-level system are discussed.
So maybe the structure is non-magnetic.
** related to thermoelectric power
Now let’s say I want to make sure this is a non-magnetic compound by enforcing a magnetic state (in which case the total energy should be higher than for the non-magnetic state), I should run runfsm_lapw and change case.inst to enforce a spin polarization right at the beginning, shouldn’t I?
Pascal
> Le 30 oct. 2022 à 14:04, fabien.tran at vasp.at a écrit :
>
> Dear Pascal,
>
> Depending on the system it may be possible to stabilize more than one magnetic state. In such cases, the magnetic state obtained at the end of the calculation typically depends on the initial magnetic state when starting the calculation. What was the initial magnetic state in your calculation? Grep for :MMTOT (total moment in cell) or :MMI (moment on atoms) in case.scf to see how these quantities evolved during the SCF procedure. Is Pb31TlTe32 supposed to be magnetic according to experiment?
>
> On 30.10.2022 13:07, pboulet wrote:
>> Dear all,
>> I am investigating Pb31TlTe32 in which Tl is the only element that
>> bring an odd number of electrons.
>> I have set up a spin-polarized calculation with init_lapw, but not
>> with an anti-ferromagnetic state.
>> As a starting point, I do not include spin-orbit and I use PBE.
>> NOE=959 in the structure.
>> After converging the SCF, I end up with the following (to me strange)
>> occupation states:
>> For spin up:
>> :BAN00479: 479 0.272337 0.309267 1.00000000
>> :BAN00480: 480 0.283605 0.328642 0.50431432
>> :BAN00481: 481 0.371927 0.455285 0.00000000
>> For spin down:
>> :BAN00479: 479 0.272405 0.309306 1.00000000
>> :BAN00480: 480 0.283720 0.328787 0.49568569
>> :BAN00481: 481 0.372018 0.455369 0.00000000
>> I rather expected to have 480 spin up occupied states with 1 electron
>> and 479 spin down occupied states with 1 electron, but I have
>> something like a closed-shell spin polarized state.
>> Is it what we should expect?
>> If not, could you please explain me what happens and eventually how to
>> remedy this to have a ‘real’ spin polarized state?
>> Thank you
>> Pascal
>> Pascal Boulet
>> —
>> _Professor in computational materials chemistry - DEPARTMENT OF
>> CHEMISTRY_
>> University of Aix-Marseille - Avenue Escadrille Normandie Niemen -
>> F-13013 Marseille - FRANCE
>> Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
>> Email : pascal.boulet at univ-amu.fr
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Pascal Boulet
—
Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY
University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20221030/312c4022/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: smime.p7s
Type: application/pkcs7-signature
Size: 1269 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20221030/312c4022/attachment.p7s>
More information about the Wien
mailing list