[Pw_forum] internal position after relax
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.
> 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
(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.
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