[CP2K-user] [CP2K:14793] Re: Dipole correction needs more vacuum space above the surface

Lenard Carroll lenardc... at gmail.com
Wed Feb 17 12:54:09 UTC 2021


Nope, but I am re-running it. I will check it when that finishes, if it is
available.

On Wed, Feb 17, 2021 at 2:50 PM Marcella Iannuzzi <marci... at gmail.com>
wrote:

> The PBC will not be messed up
> Did you check the coordinates when the problem occurs?
>
> On Wednesday, February 17, 2021 at 1:39:38 PM UTC+1 ASSIDUO Network wrote:
>
>> It does not happen immediately, in fact it runs for several hours before
>> it occurs.
>>
>> Secondly, even though I specified the coordinates, would the exclusion
>> for the symmetry not mess up the PBC?
>>
>> On Wed, Feb 17, 2021 at 2:30 PM Marcella Iannuzzi <ma... at gmail.com>
>> wrote:
>>
>>>
>>> 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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