[Wien] question again :ROTDEF: How do change I my struct file?

[Marzieh Gh]

Dear Prof. Blaha  & Lyudmila Dobysheva
<http://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.at&q=from:%22Lyudmila+Dobysheva%22>

I I have changed manually the struct file (supercell of KTiOPO4) according
to your guidance, But I got Error in DSTART again:

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   0.0955791

Please help me

Best Regards,


-- 
Marzieh Ghoohestani
PhD Student of Computational Nano Physics
Nano Research Center, Department of Physics
University of Technology, Isfahan, Iran
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150828/07b86d16/attachment.html>