[gpaw-users] Large dipol moment

[friedrir at mailserver.tu-freiberg.de]

Hi,

thanks for the explanation. I see the point and its good to know that  
I did not do a very stupid mistake.

Best Regards

Rico

Zitat von Ask Hjorth Larsen <asklarsen at gmail.com>:

> 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
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