[Wien] DFT+U method (f-electron system)

[OCHIRKHUYAG]

Dear Experts,


I am calculating on magnetic properties such as MAE of Sm-Fe system with version Wien2k - 19.1 I think my SOC calculations are correct that before adding U value. Because adding U=1eV, MAE value decreased between 14meV to -13meV and U value increases MAE value linearly decreased. I checked both structures that grouped and ungrouped structures. Is it possible to changes just U=1eV can decreases 14meV to -13meV? I attached input files of my grouped structure,


case.inorb file:

  1  1  0                           nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
  1 1 3                             iatom nlorb, lorb
  1                                   nsic 0..AMF, 1..SIC, 2..HFM
   0.074  0.0                    U J (Ry)   Note: you can also use U_eff = U-J and J=0


   Here is using my criteria details:
   -ec 0.000001,  -fc 0.5
   -number of k-points : 512





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