[Pw_forum] internal position after relax

Tone Kokalj tone.kokalj at ijs.si
Mon Mar 30 11:32:11 CEST 2009

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.

(i.e. this means that your O atom is at the edge of the cell; initially
it was a bit left from the edge and after relaxation it is at the right
of the edge)

> here are  input and output informations. Please don't pay attention to
> the Warning card in the output, I fix it but the position of that
> oxygen is still out off 2.299.

Thsi warning is due to missing whitespace:


should be 

K_POINTS {automatic}

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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