[Wien] (no subject)

[Javad Baedi]

Dear Professor Blaha   and Others   
Hi
I have searched the user guide, but I could not solve my problem that way.
I added Hubbard potential to d-orbitals for Ti atoms and Zr atom in the 
BaZr0.09Ti0.91O3compound, as follow, but it didn’t converge in the SCF cycle.( 
structure file included 10 inequivalent Ti atoms and 1 Zr atom that have indexes 
12-22) . I run this SCF cycle without Hubbard potential (U) with  no problem. 
   
 
case.inorb:  
1  11  0                    nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
  12 1 2                          iatom nlorb, lorb
  13 1 2                          iatom nlorb, lorb
  14 1 2                          iatom nlorb, lorb
  15 1 2                          iatom nlorb, lorb
  16 1 2                          iatom nlorb, lorb
  17 1 2                          iatom nlorb, lorb
  18 1 2                          iatom nlorb, lorb
  19 1 2                          iatom nlorb, lorb
  20 1 2                          iatom nlorb, lorb
  21 1 2                          iatom nlorb, lorb
  22 1 2                          iatom nlorb, lorb
  1                              nsic 0..AFM, 1..SIC, 2..HFM
   0.7  0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
   0.7  0.00        U J
   0.7  0.00        U J
   0.7  0.00        U J
   0.7  0.00        U J
   0.8  0.00        U J
   0.7  0.00        U J
   0.7  0.00        U J
   0.7  0.00        U J
   0.7  0.00        U J
   0.7  0.00        U J
 
case.indmc:
-9.                      Emin cutoff energy
 11                      number of atoms for which density matrix is calculated
 12  1  2      index of 1st atom, number of L's, L1
 13  1  2      dtto for 2nd atom, repeat NATOM times
 14  1  2
 15  1  2
 16  1  2
 17  1  2
 18  1  2
 19  1  2
 20  1  2
 21  1  2
 22  1  2
 0 0           r-index, (l,s)index 
 
Please can help me, if I have errors in the case.inorb or case.indmc.
Sincerely yours.


      
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