Dear Prof.Blaha I am running supercell of KTiOPO4 (direction z) using 9011274.cif file but I got Error in DSTART: Error in DSTART 'ROTDEF' - no symmetry operation found. 'ROTDEF' - for jatom, index 1 2 'ROTDEF' - atomposition of jatom 0.3745698 0.7784930 0.3455791 'ROTDEF' - atomposition of index 0.6254302 0.2215070 0.0955792
You said: In the positions of your struct file there are some "rounding errors": You should be able to find this from the error messages: > 'ROTDEF' - atomposition of jatom 0.3745698 0.7784930 0.3455791 > 'ROTDEF' - atomposition of index 0.6254302 0.2215070 0.0955792 So look for these positions: > ATOM 1: X=0.37456984 Y=0.77849296 Z=0.34557914 > MULT= 4 ISPLIT= 8 > ATOM 1: X=0.62543016 Y=0.22150704 Z=0.09557915 <-- > ATOM 1: X=0.12543016 Y=0.27849296 Z=0.09557915 <-- > ATOM 1: X=0.87456984 Y=0.72150704 Z=0.34557914 obviously, this should be always 14 (or 15), but not mixed. The same occurs for atoms 25 and 26 ! I don’t know I do things , to edit struct file or do some things or... . How do change I my struct file? What do I do? please help me Best Regards, -- Marzieh Ghoohestani PhD Student of Computational Nano Physics Nano Research Center, Department of Physics University of Technology, Isfahan, Iran _______________________________________________ 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
