[CP2K-user] [CP2K:14791] Re: Dipole correction needs more vacuum space above the surface

[Lenard Carroll]

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 <marci... 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
>>>>
>>> --
>>> You received this message because you are subscribed to a topic in the
>>> Google Groups "cp2k" group.
>>> To unsubscribe from this topic, visit
>>> https://groups.google.com/d/topic/cp2k/wYpjrsjbQnk/unsubscribe.
>>> To unsubscribe from this group and all its topics, send an email to
>>> cp... at googlegroups.com.
>>> To view this discussion on the web visit
>>> https://groups.google.com/d/msgid/cp2k/6695f694-41a8-4356-b0e5-a8f4fcf8b315n%40googlegroups.com
>>> <https://groups.google.com/d/msgid/cp2k/6695f694-41a8-4356-b0e5-a8f4fcf8b315n%40googlegroups.com?utm_medium=email&utm_source=footer>
>>> .
>>>
>> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp... at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/67fd9eb4-9c93-4ea9-a601-b331edf78afen%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/67fd9eb4-9c93-4ea9-a601-b331edf78afen%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210217/22b97faf/attachment.htm>