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

[Saeid Jalali]

Dear Marzieh,Running "x patchsymm" sometime can solve the rounding errors of positions. But, maybe your structure file is not correctly created at all. In this case, patchsymm cannot fix the problem, as the structure file is basically wrong. Creating a correct structure file is a fundamental and private task which would not be expected to be done by the others. The comment of Peter were valuable and enough, if you got it and try to fix the problem yourself. 
Anyway I suggest before making a supercell, try to see whether you can run your converted cif file or not. If not, try to first convert correctly the cif file to a correct structure file. To this end, you can apply cif2struct script on your desired cif file, 9011274.cif--in this way pay attention to the warning message of "unknown element: OT, type in correct name :".
After converting the file, you would also pay attention to RMT errors, and more importantly symmetry and sgroup warnings.  Furthermore, for your case you would be careful about leakage in lstart due to existing P atoms in your case -- maybe -6.0 Ry is not suitable for the P atoms.
Finally, if you could run the structure file, you can try to make a supercell from your case. I hope that in this case, your problem will be eventually fixed.
Good luck, 
     Sincerely yours,
S. Jalali
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
Saeid Jalali Asadabadi,
Associate Professor of Physics,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
Dep. of Phys.   :+98-031-3793 2435
Office               :+98-031-3793 4776
Fax No.            :+98-031-3793 2800
E-mail           
                           :sjalali at sci.ui.ac.ir
                          :sjalali at phys.ui.ac.ir
                          :saeid.jalali.asadabadi at gmail.com
                           :s_jalali_a at yahoo.com
Homepage           :http://sci.ui.ac.ir/~sjalali
www                    :http://www.ui.ac.ir
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ 


     On Friday, August 28, 2015 8:14 AM, Marzieh Gh <mghoohestani18 at gmail.com> wrote:
   

 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 at 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


  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150828/eb7af7be/attachment.html>