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

[Marcella Iannuzzi]

I did not wait until it finishes, I thought the problem was immediately 
occurring 
I just removed it, because the cell is already defined by the lattice 
vectors
Marcella
On Wednesday, February 17, 2021 at 1:24:43 PM UTC+1 ASSIDUO Network wrote:

> 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 <ma... 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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