[Wien] Problem when running LSDA + U

[Souraya GOUMRI-SAID]

Dear Saha,

I looked in the part of you message. 

please can you give the error which appear.

from this section, the problem seems to come from LAPWDM, so try case.indm 
and not case.indmc ( without c).



LAPW0 END
 LAPW1 END
 LAPW1 END
 LAPW2 END
 LAPW2 END
after this programme aborted.

   case.inorb
  1  2  0                     nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
  1 1 2                          iatom nlorb, lorb
  2 1 2                          iatom nlorb, lorb
  1                              nsic 0..AFM, 1..SIC, 2..HFM
   0.1147  0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and
J=0
   0.04485 0.00        U J
case.indmc
-9.                      Emin cutoff energy
 2                       number of atoms for which density matrix is
calculated
 1  1  2      index of 1st atom, number of L's, L1
 2  1  2      dtto for 2nd atom, repeat NATOM times
 0 0           r-index, (l,s)index

regards,

souraya,