[Pw_forum] internal position after relax

[Tone Kokalj]

On Mon, 2009-03-30 at 11:32 +0200, Tone Kokalj wrote:
> On Mon, 2009-03-30 at 09:21 +0000, Djani Ait Aissa Hania wrote:
> >  
> > dear all,
> > after the relaxation of my structure, I noticed the position of one
> > oxygens atom along the z-direction became greater than celldm(3) wich
> > is physically impossible. 
> > celldm(3)=2.992
> > O(0.2981  0.7355  2.9597) =>after relax O(0.385...  0.781...  3.0147).
> > What could that mean?
> 
> Nothing, because 3.0147-2.9597=0.0227. There is nothing "physically
> impossible" here.

Actually I meant: 3.014-2.992 [i.e. celldm(3)]

Regards, Tone

-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

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