[Wien] 1000 atom fix

[Rocquefelte]

Dear Oleg,

I understand your first feeling about Diamond (in fact some options are 
more or less hidden).
The best is to directly use Endeavour. This program is similar to 
Diamond but additionally allows to simulate X-ray diagrams and search 
the symmetry.
Gerhard already mentionned the fact that Endeavour allows to reset the 
symmetry to P1, but it also allows to find the optimal symmetry.
If you have a cif file of your 1200 atoms structure, you could then use 
Endeavour and search the symmetry and if changes are proposed save this 
new file in cif format.

With my Best Regards

Xavier


Oleg Rubel a écrit :
> Dear Wien2k Users and Developers,
>
> I model antiphase boundary structure in III-V semiconductors. The raw structure I prepared has 1200 atoms and is not optimal from the symmetry point of view. I expect "x sgroup" to generate an optimal structure. The generated structure has 200 atoms, which does not surprise me, but when I look at the structure I see that there are missing atoms. (Everything was fine with 768 atom structure, which was brought by sgroup down to 48 independent atoms.) It seems that the number of atoms is limited to 999, at least by sgroup.
>
> I remember that at one of Wien2k workshops Peter spoke about >1000 atoms simulation. I wonder if there is a special patch to unable >1000 atoms?
>
> Thank you in advance.
>
> Sincerely,
> Oleg
>
> --
> Oleg Rubel, PhD
> Scientist
> Thunder Bay Regional Research Institute
> 290 Munro St
> Thunder Bay, ON
> P7A  7T1, Canada
> Phone: +1-807-7663350
> Fax: +1-807-3441948
> E-mail: rubelo at tbh.net
> Homepage: http://www.tbrri.com/~orubel/
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