[Wien] LDA+U, spin up and down

[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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