Are you using a VERY small RMT ??? Eventually your radial mesh is insufficient and you need to extend it outside spheres (changing some parameters in SRC_lstart and SRC_dstart)
zhs064 schrieb: > Dear all, > > > I'd like to perform calculations on a very dense form of Li using PBE. > Since Li has a very shallow 1s core level, approximately 4 Ryd., I have set Li > 1s to be valence in LSTART, that is the energy cutoff -8 Ryd. However, LSTART > stopped with error message "NSTOP= 362 FOR THE ORBITAL 2S". I wonder what > is > the cause of the problem and how to rectify it. > > Thank you very much! > > Zhe Song > > University of Saskatchewan > > _______________________________________________ > 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: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------