[Wien] LDA+U, spin up and down

[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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