[Wien] plz help required

[arqum hashmi]

Dear wien2k users,
I am trying to do a LDA+U calculation on a Fe2O3 with 50 atoms per unit cell. My struct file shows that all 50 atoms are non-equivalent.I had run SCF cycles separately  with only spin polarized option and then take into account  LDA+U only for Fe atoms which are 20 atoms (index in struct file  31 -50).

i prepared my case.inorb and case.indmc like this
case.indmc

-9.                      Emin cutoff energy
 20                      number of atoms for which density matrix is calculated
 31  1  2     index of 1st atom, number of L's, L1
 32  1  2     dtto for 2nd atom, repeat NATOM times                          
 33  1  2                          
 34  1  2                          
 35  1 
 2                          
 36  1  2                          
 37  1  2                          
 38  1  2                          
 39  1  2                          
 40  1 
 2                          
 41  1  2                          
 42  1  2                          
 43  1  2                          
 44  1  2                          
 45  1 
 2                          
 46  1  2                          
 47  1  2                          
 48  1  2                          
 49  1  2                          
 50  1 
 2                           
 0 0           r-index, (l,s)index  

case .inorb

  1 20  0                     nmod, natorb, ipr
PRATT  1.0                     BROYD/PRATT, mixing
  31 1 2                          iatom nlorb, lorb
  32 1 2                          iatom nlorb, lorb
  33 1 2                          iatom nlorb, lorb
  34 1 2                          iatom nlorb, lorb
  35 1 2                          iatom nlorb, lorb
  36 1 2                          iatom nlorb, lorb
  37 1 2                          iatom nlorb, lorb
  38 1 2                          iatom nlorb, lorb
  39 1 2                          iatom nlorb, lorb
  40 1 2                          iatom nlorb, lorb
  41 1 2                          iatom nlorb, lorb
  42 1 2                          iatom nlorb, lorb
  43 1 2                          iatom nlorb, lorb
  44 1 2                          iatom nlorb, lorb
  45 1 2                          iatom nlorb, lorb
  46 1 2                          iatom nlorb, lorb
  47 1 2                          iatom nlorb, lorb
  48 1 2                          iatom nlorb, lorb
  49 1 2                          iatom nlorb, lorb
  50 1 2                          iatom nlorb, lorb
  0                               nsic 0..AFM, 1..SIC, 2..HFM
   0.29 0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
   0.29 0.00        U J
   0.29 0.00        U J
   0.29 0.00        U J
   0.29 0.00        U J
   0.29 0.00        U J
   0.29 0.00        U J
   0.29 0.00        U J
   0.29 0.00        U J
   0.29 0.00        U J
   0.29 0.00        U J
   0.29 0.00        U J
   0.29 0.00        U J
   0.29 0.00        U J
   0.29 0.00        U J
   0.29 0.00        U J
   0.29 0.00        U J
   0.29 0.00        U J
   0.29 0.00        U J
   0.29 0.00        U J

but when i run scf cycle with LDA+U it stops and when i checked case.outputorbup file it gives this error.

 Calculation of orbital potential for spin block: up  
 Type of potential:            LDA+U                            
 Vorb applied to atom  31 orbit. numbers   2
 Vorb applied to atom  32 orbit. numbers   2
 Vorb applied to atom  33 orbit. numbers   2
 Vorb applied to atom  34 orbit. numbers   2
 Vorb applied to atom  35 orbit. numbers   2
 Vorb applied to atom  36 orbit. numbers   2
 Vorb applied to atom  37 orbit. numbers   2
 Vorb applied to atom  38 orbit. numbers   2
 Vorb applied to atom  39 orbit. numbers   2
 Vorb applied to atom  40 orbit. numbers   2
 Vorb applied to atom  41 orbit. numbers   2
 Vorb applied to atom  42 orbit. numbers   2
 Vorb applied to atom  43 orbit. numbers   2
 Vorb applied to atom  44 orbit. numbers   2
 Vorb applied to atom  45 orbit. numbers   2
 Vorb applied to atom  46 orbit. numbers   2
 Vorb applied to atom  47 orbit. numbers   2
 Vorb applied to atom  48 orbit. numbers   2
 Vorb applied to atom  49 orbit. numbers   2
 Vorb applied to atom  50 orbit. numbers   2
  Around the mean field method
        Atom 31 L=  2 U=  0.290 J=  0.000 Ry
        Atom 32 L=  2 U=  0.290 J=  0.000 Ry
        Atom 33 L=  2 U=  0.290 J=  0.000 Ry
        Atom 34 L=  2 U=  0.290 J=  0.000 Ry
        Atom 35 L=  2 U=  0.290 J=  0.000 Ry
        Atom 36 L=  2 U=  0.290 J=  0.000 Ry
        Atom 37 L=  2 U=  0.290 J=  0.000 Ry
        Atom 38 L=  2 U=  0.290 J=  0.000 Ry
        Atom 39 L=  2 U=  0.290 J=  0.000 Ry
        Atom 40 L=  2 U=  0.290 J=  0.000 Ry
        Atom 41 L=  2 U=  0.290 J=  0.000 Ry
        Atom 42 L=  2 U=  0.290 J=  0.000 Ry
        Atom 43 L=  2 U=  0.290 J=  0.000 Ry
        Atom 44 L=  2 U=  0.290 J=  0.000 Ry
        Atom 45 L=  2 U=  0.290 J=  0.000 Ry
        Atom 46 L=  2 U=  0.290 J=  0.000 Ry
        Atom 47 L=  2 U=  0.290 J=  0.000 Ry
        Atom 48 L=  2 U=  0.290 J=  0.000 Ry
        Atom 49 L=  2 U=  0.290 J=  0.000 Ry
        Atom 50 L=  2 U=  0.290 J=  0.000 Ry
  end of OP input
 STRUCT file read
  VSP read
  Conflict in atom indexes: iatom          31 ne jatom           1



 i don't know how to solve this,  please guide me about this. i am really unable to solve this.

i will be very grateful to you.

Best Regards

Arqum Hashmi
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120327/f4746ef1/attachment.htm>