[Wien] LDA+U pbs with inorb and indmc files

[Souraya GOUMRI-SAID]

Dear Usrers,

I want to perform a LDA+U calculations for a ternary, composed of three atoms. 

I give you in this mail the case.inorb and case.indmc, introduced to to that.

When I calculate DOS or BS for lda+u, the results are the same for lda. I have
done the calculation for a binnay, by changing of course the number of atoms
in the case.inorb and case.indmc, and I have observe a difference between the
lda+u and lda calculations.

Please can some one help me, if I have errors in the case.inorb or case.indmc.

my ternary is in supercell of 2x2x2 for zinc blend structre, and it is a spin
polarized system.




case.inorb 

1  3  0                        nmod, natorb, ipr
PRATT,1.0                      mixmod, amix
1 1 2                          iatom nlorb, lorb
2 1 2                          iatom nlorb, lorb
3 1 2                          iatom nlorb, lorb
1                              nsic (LDA+U(SIC) used)
6.0 0.07                      U J
6.0 0.07                      U J
6.0 0.07                      U J


and 

case.indmc

-1.                      Emin cutoff energy
 3                       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
 3  1  2      dtto for 3rd atom, repeat NATOM times 
 0 0           r-index, (l,s)index