No, everything is ok. (This is just an information of an internal trick we use for monoclinic symmetry)
Aaron schrieb: > Dear Wien2k developers and users: > > There is a message in the stage of 'x symmetry' while initializing > calculation, which I didn't meet before. It says: alpha(3) .lt. 88.0; > reset to 90.1 > Does it mean one angle of the basis vectors of unit cell has been > changed? I want to know if the message means there is some abnormal with > my structure. > Any explanation will be appreciated. > > Best regards, > Aaron > > > ------------------------------------------------------------------------ > > _______________________________________________ > 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/ --------------------------------------------------------------------------
