[Wien] optimization internal positions

[pieper]

In general, follow the extensive description in the user guide.

You have a warning of overlapping spheres - why did you INCREASE the 
RMT's??? Check your structure, look into output nn if the distances are 
ok and reduce the RMT's by proabably a few per cent.

Good look

---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 16.05.2014 16:25, schrieb ben amara imen:
> Hello, 
> 
> In order to optimize the internal position u, I have do these steps
> just after the Initialization :
> 
> 1) I have chosen 6 for change structures and 20 for iterations
> 2) job file : min_lapw
> 3) prepare commande
> 4) start it 
> 
> Then, during the iterations I have this warning : overlapping spheres.
> I have increased the Rmt value. But after some iterations  I have
> this error :   STOP IN MINI, SMALL FORCE  what means.??
> 
>  what I can do to overcome this probleme and  my steps are
> corrects???
> 
> Can someone help me Please and thanks in advance
> 
> 
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