[CP2K-user] [CP2K:14789] Re: Dipole correction needs more vacuum space above the surface

[Lenard Carroll]

Did it finish? Because mine goes on for a while, I even complete a few SCF
iterations.

Why remove the symmetry hexagonal?

On Wed, Feb 17, 2021 at 2:19 PM Marcella Iannuzzi <marci... at gmail.com>
wrote:

> 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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