[Wien] LDA+U, spin up and down

[Tran, Fabien]

Hi,
>From your previous emails, I understood that you want to do a AFM calculations on LuFeO3.
If the gaps of both spins are not the same, then it means that the resulting magnetic phase is not AFM,
but something else (ferromagnetic or ferrimagnetic). There may be two reasons:
1) You started the calculation with an electron density that is not AFM.
2) The Fe atoms (5 and 14) are inequivalent also crystallographically.

To produce a starting AFM electron density execute:
instgen_lapw (and select u,d or n appropriately)
x lstart
x dstart
x dstart -up
x dstart -dn

FT

From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Ali Baghizhadeh <ali.baghizhadeh at ua.pt>
Sent: Wednesday, March 4, 2020 3:50 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] LDA+U, spin up and down
  

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