I think it happens in the rare magnetic cases where SO coupling breaks cubic symmetry and the LM list in case.in2c contains L=2 terms, but the case.clmsum file does not.
At the moment my suggestion would be to start the scf cycle with runsp -so -s lapw1 to avoid the lapw0 step. I have to see how I can fix the problem more general. Am 30.10.2010 10:15, schrieb Stefaan Cottenier: > >> When I add spin-orbit interaction to my calculation (UC and UN) I get >> the following message after lapw0: >> >> ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX ! >> >> Can somebody, please tell me what this is and what should I do to avoid >> this message. Without spin-orbit, the calculation runs smoothly. > > How did you add spin-orbit coupling? I mean: what did you reply to all > questions asked by initso_lapw ? > > Stefaan > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671