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.t...@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.bou...@univ-amu.fr >> _______________________________________________ >> Wien mailing list >> Wien@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@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.bou...@univ-amu.fr <mailto:pascal.bou...@univ-amu.fr>
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