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

[Marzieh Gh]

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