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.bou...@univ-amu.fr <mailto:pascal.bou...@univ-amu.fr>
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