Thank you very much Prof. Blaha. I will try to follow all recommendations. Regards Ali
-----Original Message----- From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha Sent: Thursday, 5 March 2020 10:02 To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] LDA+U, spin up and down Your :MMI and the :MMT look absolutely ok. The Lu are basically non-magnetic, the O seem to behave antiferromagnetically. It means you should have the same number of spin-up and dn electrons, i.e. you have the same occupations and thus should have a gap in both spin-directions. Maybe you need to converge the scf cycle better (smaller :DIS) After that, if you still have a half-metal, analyse the partial DOS and the band structures to find out which states are at EF. In case of Lu-f, you may need a U also on Lu-4f. Am 05.03.2020 um 08:37 schrieb Ali Baghizhadeh: > 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 > > > _______________________________________________ > 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------------------------------------------------------------------------- _______________________________________________ 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
