In the case.struct file, only POSITIVE (between 0 and 0.9999999) fractional coordinates are allowed.
However, w2web converts negative coordinates automatically to positive ones. Stefaan Cottenier schrieb: > >> Since it is one of the limitations of Wien2k, I would like to know if >> negative atomic positions are permissible in Wien2k. > > No. But that is no problem, just take the complement (-0.38 ==> +0.62) > > Stefaan > > _______________________________________________ > 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/ --------------------------------------------------------------------------