[Wien] Problem in LDA+U calculation

[Hena Das]

Dear All,

I am doing a scf calculation for a particular non-collinear spin configuration. A am using LDA+U method. When I use the following case.inorb and case.indmc files:
case.inorb
 1  3  0                     nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
  1 1 3
  2 1 3
  3 1 2
  1                              nsic 0..AMF, 1..SIC, 2..HFM
   0.65 0.07                        U J (Ry)
   0.65 0.07
   0.45 0.07
case.indmc
-9.                      Emin cutoff energy
 3                       number of atoms for which density matrix is calculated
 1  1  3      index of 1st atom, number of L's, L1
 2  1  3      dtto for 2nd atom, repeat NATOM times
 3  1  2      index of 1st atom, number of L's, L1
 0 0           r-index, (l,s)index

the program executes properly without any error. However when I use the other set of case.inorb and case.indmc files:
case.inorb
  1  3  0                     nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
  1 2 3 2
  2 2 3 2
  3 1 2
  1                              nsic 0..AMF, 1..SIC, 2..HFM
   0.65 0.07
   0.45 0.07                        U J (Ry)
   0.65 0.07
   0.45 0.07
   0.45 0.07
case.indmc
-9.                      Emin cutoff energy
 3                       number of atoms for which density matrix is calculated
 1  2  3  2      index of 1st atom, number of L's, L1
 2  2  3  2      dtto for 2nd atom, repeat NATOM times
 3  1  2      index of 1st atom, number of L's, L1
 0 0           r-index, (l,s)index
the program stops by giving the error: error in Vorb. It is not writing case.vorbup/dn files. In the next set I just use U at the d states as well as at the f states for atom 1 and 2. Am I giving any wrong input? Help me to solve this problem.

Waiting for suggestions.

Best,
Hena


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