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

[Laurence Marks]

In your struct file you have (had?) a multiplicity of 4 for many atoms. You
only had either none or 2 symmetry operations. The multiplicity of the
sites cannot be larger than the number of symmetry operations.

Either:

a) Edit by hand the case.struct file to have the symmetry operations you
believe are right. Then do "x patchsymm", read the output, look at the file
it produces. Use the computer above your eyes, not just the one at your
keyboard. If it is right copy it to case.struct. Rerun the initialization
from the beginning.

b) Do the full initialization again. If the code says " do you want to use
the new struct file" (or similar) answer "Y". Don't ignore what it says.

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
On Aug 28, 2015 07:08, "Marzieh Gh" <mghoohestani18 at gmail.com> wrote:

> 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
>
>
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