[Wien] LDA+U

[Tulika Maitra]

Dear Wien-users,

I wanted to know if it is possible to apply U in two orbitals of the same 
atom (for example d and f orbitals of the same atom). From the user guide 
and mailing list discussions it seems to be possible. But when I tried to 
do such a calculation I encountered the following problem. I am using 
Wien2k_08.2 version.

The first scf cycle was OK. In the second cycle it stops at 'orb -up' 
after lapw0 saying 'error in Vorb' and in the dayfile it says 'can't open 
file 'case.dmatup' whereas in the case.dmatup the density matrices for 
both d and f orbitals are written. I don't really understand where is the 
problem.

My input files are given below:

case.inorb

 1  1  0                     nmod, natorb, ipr
PRATT  1.0                   BROYD/PRATT, mixing
  1 2 2 3                    iatom nlorb, lorb
  1                          nsic 0..AFM, 1..SIC, 2..HFM
   0.37 0.00        U J (Ry)   Note: we recommend to use U_eff =
   0.52 0.00        U J

case.indm
-9.                  Emin cutoff energy
 1                   number of atoms for which density matrix is calculated
 1  2  2  3          index of 1st atom, number of L's, L1
 0 0           r-index, (l,s)index


Thanks for any help.

With regards

Tulika Maitra