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

[ASSIDUO Network]

I decided to check out removing symmetry on a computation that was 
successful (as a comparison). This computation run 100% fine before and I 
got no errors.

But now it didn't finish and gave me the "Dipole correction needs more 
vacuum space above the surface" error.

On Wednesday, February 17, 2021 at 2:50:40 PM UTC+2 Marcella Iannuzzi 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
>>>>>>
>>>>> -- 
>>>>> 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/20210217/8aa3d5a3/attachment.htm>