[CP2K-user] Dipole correction needs more vacuum space above the surface

[Marcella Iannuzzi]

Dear Lenard

I could run your input without problem, using

ABC 5.90026 5.90026 50

and removing SYMMETRY HEXAGONAL

Regards

Marcella



On Wednesday, February 17, 2021 at 9:35:48 AM UTC+1 ASSIDUO Network wrote:

> Hey everyone. I am trying to perform a geometry optimization of the 
> adsorption of CO onto Au (6 layers in total). When I perform the simulation 
> without additional dipole correction, the following input file runs fine, 
> however, when I include a dipole correction, I get the following error 
> message:
>
> "Dipole correction needs more vacuum space above the surface"
>
> I've gone as far as increasing the vacuum space above the surface from 
> about 15 A to 45 A, and I still get the error message.
>
> Any help would be appreciated.
>
> Much appreciated,
> Lenard
>
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