[Wien] Band gap as a function of effective U - LDA+U(SIC)

[Jihoon Park]

Dear Users,


I have been trying to see the band gap dependence on Ueff for strontium
ferrite.
Therefore, three different Ueff were used in "case.inorb" as below.
----------------------------------------------------------------------------------------------------------------
  1  11  0                     nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
  1 1 2                          iatom nlorb, lorb
  2 1 2                          iatom nlorb, lorb
  3 1 2
  4 1 2
  5 1 2
  6 1 2
  7 1 2
  8 1 2
  9 1 2
  10 1 2
  11 1 2
  1                              nsic 0..AFM, 1..SIC, 2..HFM
   0.28 0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
   0.28 0.00        U J
   0.28 0.00
   0.28 0.00
   0.28 0.00
   0.28 0.00
   0.28 0.00
   0.28 0.00
   0.28 0.00
   0.28 0.00
   0.28 0.00
----------------------------------------------------------------------------------------------------------------
  1  11  0                     nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
  1 1 2                          iatom nlorb, lorb
  2 1 2                          iatom nlorb, lorb
  3 1 2
  4 1 2
  5 1 2
  6 1 2
  7 1 2
  8 1 2
  9 1 2
  10 1 2
  11 1 2
  1                              nsic 0..AFM, 1..SIC, 2..HFM
   0.52 0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
   0.52 0.00        U J
   0.52 0.00
   0.52 0.00
   0.52 0.00
   0.52 0.00
   0.52 0.00
   0.52 0.00
   0.52 0.00
   0.52 0.00
   0.52 0.00
----------------------------------------------------------------------------------------------------------------
  1  11  0                     nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
  1 1 2                          iatom nlorb, lorb
  2 1 2                          iatom nlorb, lorb
  3 1 2
  4 1 2
  5 1 2
  6 1 2
  7 1 2
  8 1 2
  9 1 2
  10 1 2
  11 1 2
  1                              nsic 0..AFM, 1..SIC, 2..HFM
   0.76 0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
   0.76 0.00        U J
   0.76 0.00
   0.76 0.00
   0.76 0.00
   0.76 0.00
   0.76 0.00
   0.76 0.00
   0.76 0.00
   0.76 0.00
   0.76 0.00
----------------------------------------------------------------------------------------------------------------

But, I do not see the band gap changes, even though Dr. Novak has done the
same thing and reported that the band gap gets larger if larger Ueff is
used "PRB 2005".
Please give me some idea what I am missing.


All my best,
Jihoon Park
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