[Wien] Spin-polarized state not really spin-polarized

[pboulet]

All right, thank you all for your comments and suggestions.

In any case, I intended to include SO. I shall try FSM too.

Best regards,
Pascal

PS. I noticed that, if I am right, the ‘Liberman et al. 65’ reference mentioned in the LSTART page of the manual regarding the relativistic quantum numbers is missing in the bibliography section.



> Le 30 oct. 2022 à 17:51, Peter Blaha <peter.blaha at tuwien.ac.at> a écrit :
> 
> a) For sure, just an odd number of electrons does not mean that you have to have spin-polarization. If the "impurity electrons" are localized, magnetism is more likely, because it does not interact with neighbors and may form a "flat magnetic band". But the Tl-p state is certainly not very localized.
> b) I'd start with   instgen -ask and make Pb and Te nonmagnetic, only Tl is kept magnetic.
> c) You can try runfsm with moment=1 and compare the total energies. But for sure you also need to minimize forces.
> d) a 64 atom cell may not yet be a good "impurity" simulation, your Tl concentration is 100-1000 times bigger than experiment.
> 
> 
> Am 30.10.2022 um 13:07 schrieb pboulet:
>> 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 <mailto:pascal.boulet at univ-amu.fr> <mailto:pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>>
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> 
> -- 
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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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
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