[gpaw-users] Large dipol moment

[Ask Hjorth Larsen]

Hi

On Tue, 17 Apr 2012, friedrir at mailserver.tu-freiberg.de wrote:

> Dear GPAW users,
>
> when I tried to do some calculations on Au-surfaces using the attached
> input file I got a strange effect in the output. There a very large
> dipol moment of the slab in x and y direction resulted:
>
> Dipole Moment: [  1.89657860e+01   1.09499746e+01   2.15292464e-03]
>
> These large values seemed quite unphysical to me and the values even
> increased when I enlarged the size of the slab and added an adsorbate.
> Could this effect be due to the way the atomic cores of the Au-atoms
> are included in the cell at the left and right boundary when the dipol
> moment is calculated? And is there a solution to get a more reasonable
> dipol moment? Thank you very much in advance.

What do you mean by the dipole moment along a periodic direction?  The 
numbers appear strange because it's not well-defined.

Regards
Ask