[gpaw-users] Shift in the coordinates

[Jens Jørgen Mortensen]

On Wed, 2010-04-14 at 14:35 -0500, Daniel Torres wrote:
> Hi guys,
> I noticed that sometimes the atomic coordinates from the imput file (python 
> file) and the coordinates in the txt file (output file) are not the same and 
> I was wondering why.
> As an example. In the attached py file, the first atom Ni has coordinates
> Atom('Ni',(-1.0527,2.0821,17.0359),magmom=1.0),
> while in the txt file says
>   0 Ni   -1.0527    2.0821   13.4510
> what is the reason of this shift?

This line:

  bulk.center(axis=2)

JJ

> Thanks and best regards
> Dani
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