Dear Kyoo Kim, thank you for pointing out the problem, I'll look at it next week when I'll be back to the Institute.
Pavel Novak > Dear Wien2k users, > > There's a minor bug in qtl program with SO calculation. > > When qsplit values in case.inq file for different atoms are not the same, > for example, in the following case. > > ----------------------case.inq------------- > > -9.0 3.0 Emin Emax > > 2 number of atoms > > 1 0 1 0 iatom,qsplit,symmetrize,locrot > > 4 0 1 2 3 nL, l-values > > 2 -2 1 0 iatom,qsplit,symmetrize,locrot > > 4 0 1 2 3 nL, l-values > > ---------------------------------------------- > > Partial DOS for the 1st atom can be wrong. > > This is something to do with "fix for SO-vector, but nonrel. Basis" in > qtlmain.f > > In l2main.f, by adding the following lines in the very beginning of JATOM > loop (DO 50 JATOM=1,NAT) > > to remind l2main that each atom can have different iso value, this can be > fixed > > ---------------------------------------------------------------------------- > ------------------------- > > if(SO)then > > iso=2 ! s-o calculation, but nonrelativistic basis > > if(nm(jatom).lt.80)then ! exclude density matrix > calculation > > if(nm(jatom).ne.-1)then ! exclude relativistic basis > > if(nm(jatom).ne.0)then ! exclude relativistic > basis > > if(nm(jatom).ne.6)then ! exclude user defined > basis > > iso=1 > > endif > > endif > > endif > > endif > > endif > > ---------------------------------------------------------------------------- > ------------------------ > > In addition, l2main needs "so" : Call L2main(...,so) in qtlmain.f > > SUBROUTINE L2MAIN(cmplx,nsymop,popmat,qtlfn,so) > > And one may need "LOGICAL so" in l2main.f > > > > Regards, > > Kyoo Kim > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >