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

[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>




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