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
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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