"ghostbands" ! Most likely some wrong setting if the relativistic LOs in case.inso ?
Do you get messages like XX bands below -10 Ry .... ??? Am 30.03.2012 12:00, schrieb ?: > Without spin-orbit interaction, the bandstructure is good. > Include spin-orbit interaction, the bandstructure looks wrong. > in file "case.spaghetti_ene"(include spin-orbit interaction) > : > ... ... > -47.83932 > -47.83932 > -47.83932 > -129.97118 > -77.31850 > -47.83931 > -47.83926 > -47.83928 > ... ... > ... ... > 1.02661 > 1.02668 > 1.02699 > -0.07971 > -0.07959 > -0.07944 > -0.07923 > -0.07909 > -0.07869 > ... ... > ene: "-129.97118, -77.31850" and "1.02699, -0.07971" seems wrong. > in file "case.spaghetti_ene"(without spin-orbit interaction), seems right. > ... ... > -48.28478 > -48.28478 > -48.28478 > -48.28474 > -48.28474 > -48.28474 > -48.28474 > -48.28474 > -48.28474 > -48.28474 > -48.28474 > -48.28474 > -48.28474 > -48.28474 > -48.28474 > ... ... > why? > THANKS ! > > > _______________________________________________ > 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/ --------------------------------------------------------------------------
