Is your case.dmatup file void ? Did you run a complex calculation which needs case.indmc file?
regards -- H. Wu > > 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 > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >