28.08.2015 06:43, Marzieh Gh wrote:
You said: In the positions of your struct file there are some "rounding errors":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=0.34557914obviously, this should be always 14 (or 15), but not mixed.
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?
You should change manually the struct file: either >> ATOM 1: X=0.37456984 Y=0.77849296 Z=0.34557914 >> MULT= 4 ISPLIT= 8 >> ATOM 1: X=0.62543016 Y=0.22150704 Z=0.09557914 <-- >> ATOM 1: X=0.12543016 Y=0.27849296 Z=0.09557914 <-- >> ATOM 1: X=0.87456984 Y=0.72150704 Z=0.34557914 or >> ATOM 1: X=0.37456984 Y=0.77849296 Z=0.34557915 <-- >> 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=0.34557915 <-- > The same occurs for atoms 25 and 26 ! Best wishes Lyudmila Dobysheva ------------------------------------------------------------------ Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA ------------------------------------------------------------------ Tel.:7(3412) 432045(office), 722529(Fax) E-mail: [email protected], [email protected] (office) [email protected] (home) Skype: lyuka17 (home), lyuka18 (office) http://ftiudm.ru/content/view/25/103/lang,english/ ------------------------------------------------------------------ _______________________________________________ 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
