It cannot by "YGd", since it has 12 Gd atoms and 20 Y !! I'm pretty sure you neglected previous recommendations by sgroup (or error messages by symmetry).
You cannot have a position which is 20 fold. This does not exist in nature. Is this not an FCC cell ??? You have to follow the suggestions of sgroup. On 01/20/2014 05:29 AM, s07tf...@mail.saitama-u.ac.jp wrote: > Dear wien2k users and developer, > > I am running this case (GdY.struct) > Title > Lattice type:P > Lattice parameters in Å > a=b=c=10.5034375 > α=β=γ=90.0000000 > Inequivalent Atoms:2 > Atom1:Gd Z=64.0 RMT=2.5 > Pos 1:X=0.0000000 Y=0.0000000 Z=0.0000000 > Pos 2:X=0.5000000 Y=0.0000000 Z=0.5000000 > Pos 3:X=0.0000000 Y=0.5000000 Z=0.5000000 > Pos 4:X=0.5000000 Y=0.5000000 Z=0.0000000 > Pos 5:X=0.2500000 Y=0.2500000 Z=0.0000000 > Pos 6:X=0.7500000 Y=0.2500000 Z=0.0000000 > Pos 7:X=0.2500000 Y=0.7500000 Z=0.0000000 > Pos 8:X=0.7500000 Y=0.7500000 Z=0.0000000 > Pos 9:X=0.2500000 Y=0.2500000 Z=0.5000000 > Pos 10:X=0.7500000 Y=0.2500000 Z=0.5000000 > Pos 11:X=0.2500000 Y=0.7500000 Z=0.5000000 > Pos 12:X=0.7500000 Y=0.7500000 Z=0.5000000 > Atom2:Y Z=39.0 RMT=2.5 > Pos 1:X=0.5000000 Y=0.0000000 Z=0.0000000 > Pos 2:X=0.0000000 Y=0.5000000 Z=0.0000000 > Pos 3:X=0.0000000 Y=0.0000000 Z=0.5000000 > Pos 4:X=0.5000000 Y=0.5000000 Z=0.5000000 > Pos 5:X=0.2500000 Y=0.0000000 Z=0.2500000 > Pos 6:X=0.2500000 Y=0.0000000 Z=0.7500000 > Pos 7:X=0.7500000 Y=0.0000000 Z=0.2500000 > Pos 8:X=0.7500000 Y=0.0000000 Z=0.7500000 > Pos 9:X=0.2500000 Y=0.5000000 Z=0.2500000 > Pos 10:X=0.2500000 Y=0.5000000 Z=0.7500000 > Pos 11:X=0.7500000 Y=0.5000000 Z=0.2500000 > Pos 12:X=0.7500000 Y=0.5000000 Z=0.7500000 > Pos 13:X=0.0000000 Y=0.2500000 Z=0.2500000 > Pos 14:X=0.0000000 Y=0.2500000 Z=0.7500000 > Pos 15:X=0.0000000 Y=0.7500000 Z=0.2500000 > Pos 16:X=0.0000000 Y=0.7500000 Z=0.7500000 > Pos 17:X=0.5000000 Y=0.2500000 Z=0.2500000 > Pos 18:X=0.5000000 Y=0.2500000 Z=0.7500000 > Pos 19:X=0.5000000 Y=0.7500000 Z=0.2500000 > Pos 20:X=0.5000000 Y=0.7500000 Z=0.7500000 > > > During the initialization ,I get the following error > > error in DSTART > 'ROTDEF'-no symmetry oprration found > 'ROTDEF'-for jatom, index 1 2 > 'ROTDEF'-atomposition of jatom 0.0000000 0.0000000 0.0000000 > 'ROTDEF'-atomposition of index 0.5000000 0.0000000 0.5000000 > > > there is a solution? > Thank you for reading this mail. > Any comment will be very helpful for me. > > > -- > Bachelor Student in Japan > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ -------------------------------------------------------------------------- _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html