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=0.34557914
obviously, 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: l...@ftiudm.ru, lyuk...@mail.ru (office)
        lyuk...@gmail.com (home)
Skype:  lyuka17 (home), lyuka18 (office)
http://ftiudm.ru/content/view/25/103/lang,english/
------------------------------------------------------------------
_______________________________________________
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

Reply via email to