[Wien] REDTEF:How do change I my struct file?

[Lyudmila Dobysheva]

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
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