[Wien] Supercell calculation with DFT+U potential

[Murat Aycibin]

Dear Wien2k User

I like to perform supercell calculation with DFT+U. I have built supercell
of CuO and replaced one of Cu with Y. After that, I rearranged case.inorb
and case.indm file like following

  1  48  0                     nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
 1  1  2                      iatom nlorb, lorb
 2  1  2
 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
 12  1  2
 13  1  2
 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
 23  1  2
 24  1  2
 25  1  2
 26  1  2
 27  1  2
 28  1  2
 29  1  2
 30  1  2
 31  1  2
 32  1  2
 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
 96  1  2
  1                              nsic 0..AMF, 1..SIC, 2..HFM
   0.52 0.00        U J (Ry)   Note: you can also 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
   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
   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
   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
   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
   0.52 0.00

And case.indm is

-12.                      Emin cutoff energy
 48                       number of atoms for which density matrix is
calculated
 1  1  2      index of 1st atom, number of L's, L1
 2  1  2      ditto for 2nd atom, repeat NATOM times
 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
 12  1  2
 13  1  2
 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
 23  1  2
 24  1  2
 25  1  2
 26  1  2
 27  1  2
 28  1  2
 29  1  2
 30  1  2
 31  1  2
 32  1  2
 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
 96  1  2
 0 0           r-index, (l,s)index



First 47 atoms are Cu and 96 atom is Y element. When ı perform SCF ı get
Lapw1 error. The fies are correct or what should I do?

-- 
Doc Dr. Murat Aycibin
Mersin Universitesi
Fizik Bolumu

_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html