[Wien] LDA+U, spin up and down

Laurence Marks laurence.marks at gmail.com
Thu Mar 5 13:38:29 CET 2020 

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 <pblaha at 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-bounces at zeus.theochem.tuwien.ac.at> on behalf of
> Peter
> > Blaha <pblaha at theochem.tuwien.ac.at>
> > *Sent:* 04 March 2020 17:16
> > *To:* wien at 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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> >>
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> >>
> >
> > --
> >
> --------------------------------------------------------------------------
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> --------------------------------------------------------------------------
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