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

[Marcella Iannuzzi]

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
>>>>>
>>>> -- 
>>>> 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/20210217/55f223fd/attachment.htm>