Dear Prof. Blaha Thank you.
In hexagonal structure, LuFeO3 has 6 f.u. per unit cell with 30 atoms. Once I split Fe (6c Wyckoff) to Fe1 and Fe2, it changes space group to the one with lower symmetry and I am trying to even lower symmetry by splitting at least oxygen atoms. The final objective is core hole for EELS calculations, so I do not want multiplicity of atoms. The analysis of case.scf shows following results: MMT: 0.00012 MMI: case.scf::MMI001: MAGNETIC MOMENT IN SPHERE 1 = -0.00350 case.scf::MMI002: MAGNETIC MOMENT IN SPHERE 2 = -0.00613 case.scf::MMI003: MAGNETIC MOMENT IN SPHERE 3 = -0.00768 case.scf::MMI004: MAGNETIC MOMENT IN SPHERE 4 = -0.00385 case.scf::MMI005: MAGNETIC MOMENT IN SPHERE 5 = 4.02712 (Fe) case.scf::MMI006: MAGNETIC MOMENT IN SPHERE 6 = -0.07328 case.scf::MMI007: MAGNETIC MOMENT IN SPHERE 7 = 0.09103 case.scf::MMI008: MAGNETIC MOMENT IN SPHERE 8 = -0.09647 case.scf::MMI009: MAGNETIC MOMENT IN SPHERE 9 = 0.10131 case.scf::MMI010: MAGNETIC MOMENT IN SPHERE 10 = -0.27719 case.scf::MMI011: MAGNETIC MOMENT IN SPHERE 11 = 0.26978 case.scf::MMI012: MAGNETIC MOMENT IN SPHERE 12 = -0.28291 case.scf::MMI013: MAGNETIC MOMENT IN SPHERE 13 = 0.29177 case.scf::MMI014: MAGNETIC MOMENT IN SPHERE 14 = -4.01690 (Fe) Sincerely Ali ________________________________ From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pbl...@theochem.tuwien.ac.at> Sent: 04 March 2020 17:16 To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] LDA+U, spin up and down LuFeO3 has 5 atoms per f.u. with one Fe. You have 2 Fe atoms (5 and 14), thus I wonder how you manage to have at least 14 different atoms per unit cell. Unless the Fe atoms have MULT=2 or higher, you can have at most 10 atoms/cell. So the question is: is your stoichiometry correct ? Also: What are the :MMI and :MMT ? Are the Lu non-magnetic ? Is :MMT~0 If spin-up .ne. spin-dn it means that some atoms are not AFM ordered (even when the Fe are). Am 04.03.2020 um 15:50 schrieb Ali Baghizhadeh: > Dear WIEN2k users > > I am running spin polarized calculation on LuFeO3 structure, with Fe > ions having spin up and down in unit cell. I did volume > optimization/force minimization, and then I used LDA+U to open the > bandgap. It does work fine for spin up when I plot the density of > states, but for spin down, it is conductive. I cannot explain this > behavior, and I do not know how to look for the root/s of the problem. > Please any comment will be highly appreciated. > > Case.inorb file: (Fe1 is atom 5 and Fe2 is atom 14) > > 1 2 0 nmod, natorb, ipr > > PRATT 1.0 BROYD/PRATT, mixing > > 5 1 2 iatom nlorb, lorb > > 14 1 2 iatom nlorb, lorb > > 1 nsic 0..AMF, 1..SIC, 2..HFM > > 0.367 0.073 U J (Ry) Note: you can also use U_eff = U-J and J=0 > > 0.367 0.073 U J > > Sincerely > > Ali > > > _______________________________________________ > 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 > -- -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha------------------------------------------------------------------------- IMC : Prof. Dr. P. Blaha: Computational Materials Science - Home of WIEN2k<http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------> www.imc.tuwien.ac.at Homepage of Institute of Materials Chemistry _______________________________________________ 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
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