No local moments anymore! runsp_c calculates only spin-up vectors and copies them to spin-dn. Thus spin up and dn are exactly the same and any spin-moment is gone.
kongshi schrieb: > Dear user: > I use the runsp_c_lapw program when I want to have the calculation > of paramagnetic system with LDA+U. But I'm puzzled with the runsp_c_lapw > treat the system as Pauli paramagnetic state or paramagnetic state with > local moment. > Thank you! > > > kongshi > > > > > > ------------------------------------------------------------------------ > > _______________________________________________ > 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/ --------------------------------------------------------------------------
