[Wien] LDA+U, spin up and down

[Peter Blaha]

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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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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