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 [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
