It could be, that symmetry was broken due to magnetization and the number of non-equivalent atoms changed. Then it could be that an atom (with mult=2) was broken up into 2 atoms (with mult=1) and you have to adapt the lines in case.inorb/indmc.
Am 31.07.2012 13:41, schrieb Kateryna Foyevtsova: > Dear wien2k developers, > > while running initso_lapw, the following suggestion appears in the end: > > Please adapt case.indm(c) manually and copy it to case.indmc > Please adapt case.inorb manually > > Could you please hint what exactly kind of adaptations in case.indm and > case.inorb is meant here? > > Thanks a lot! > > Best regards, > Kateryna Foyevtsova > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------