Sorry to disagree with Peter, but I doubt that the Lu are close to right. I assume that atoms 10-13 are Lu; 0.3 is much too large. _____ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu
On Thu, Mar 5, 2020, 03:02 Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > 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 > >> > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!Cz6ZPoWCniIUhQL6bwCEaxUYasnLRfB4_xDkRuTezW3JPCA7EMXwvUM7zNiu0Jr2RjJZoQ$ > >> SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!Cz6ZPoWCniIUhQL6bwCEaxUYasnLRfB4_xDkRuTezW3JPCA7EMXwvUM7zNiu0Jpa-TRngQ$ > >> > > > > -- > > > -------------------------------------------------------------------------- > > 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: > https://urldefense.com/v3/__http://www.wien2k.at__;!!Dq0X2DkFhyF93HkjWTBQKhk!Cz6ZPoWCniIUhQL6bwCEaxUYasnLRfB4_xDkRuTezW3JPCA7EMXwvUM7zNiu0JqwVS7giA$ > > WWW: > > > https://urldefense.com/v3/__http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------__;!!Dq0X2DkFhyF93HkjWTBQKhk!Cz6ZPoWCniIUhQL6bwCEaxUYasnLRfB4_xDkRuTezW3JPCA7EMXwvUM7zNiu0JrXx5FKKw$ > > > > > > > IMC : Prof. Dr. P. Blaha: Computational Materials Science - Home of > > WIEN2k > > < > https://urldefense.com/v3/__http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------__;!!Dq0X2DkFhyF93HkjWTBQKhk!Cz6ZPoWCniIUhQL6bwCEaxUYasnLRfB4_xDkRuTezW3JPCA7EMXwvUM7zNiu0JrXx5FKKw$ > > > > > > > https://urldefense.com/v3/__http://www.imc.tuwien.ac.at__;!!Dq0X2DkFhyF93HkjWTBQKhk!Cz6ZPoWCniIUhQL6bwCEaxUYasnLRfB4_xDkRuTezW3JPCA7EMXwvUM7zNiu0Jr2gW6SXg$ > > > > Homepage of Institute of Materials Chemistry > > > > > > > > > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!Cz6ZPoWCniIUhQL6bwCEaxUYasnLRfB4_xDkRuTezW3JPCA7EMXwvUM7zNiu0Jr2RjJZoQ$ > > SEARCH the MAILING-LIST at: > > > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!Cz6ZPoWCniIUhQL6bwCEaxUYasnLRfB4_xDkRuTezW3JPCA7EMXwvUM7zNiu0Jpa-TRngQ$ > > > > > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!Cz6ZPoWCniIUhQL6bwCEaxUYasnLRfB4_xDkRuTezW3JPCA7EMXwvUM7zNiu0Jr2RjJZoQ$ > > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!Cz6ZPoWCniIUhQL6bwCEaxUYasnLRfB4_xDkRuTezW3JPCA7EMXwvUM7zNiu0Jpa-TRngQ$ > > > > -- > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. 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