[CP2K-user] [CP2K:19866] Re: About the Dirichlet boundary

[Marcella Iannuzzi]

I see, 
but which box size do they use in z? you have 21.7 which is smaller than 
24, and a thickness of 0.5. 
Have you tried with a larger box?

Best
Marcella

On Wednesday, January 31, 2024 at 6:37:12 PM UTC+1 lakshmi... at gmail.com 
wrote:

> Dear Marcella,
> I was trying to repeat the same system given in the article :
> DOIhttps://doi.org/10.1039/D2CP05052H. So in this, they are using the 
> distance between the upper and lower surface as 25A0. I  try to do it in 
> the same way. But the same error is shown. Do you have any suggestions?
>
> Thanks,
> Lakshmi
>
> On Wed, Jan 31, 2024 at 4:07 AM Marcella Iannuzzi <marci... at gmail.com> 
> wrote:
>
>> Dear Lakshmi
>>
>> I suspect that the problem might come from the intercept 25, but I do not 
>> have experience with the method.
>>
>> Regards
>> Marcella
>>
>> On Wednesday, January 31, 2024 at 3:41:29 AM UTC+1 lakshmi... at gmail.com 
>> wrote:
>>
>>> Dear All,
>>> I am new to CP2K. I was trying to give an electric field to my Ru metal 
>>> surface(144 atoms)with adsorbed nitrogen. For applying the electric field, 
>>> I used an Implicit Poisson solver and Dirichlet boundary condition are 
>>> used. Unfortunately, I got an error that the Dirichlet extents are outside 
>>> the simulation cell even though I gave the same simulation cell dimension. 
>>> Then, I reduced it to half to check whether it works, but it again gave me 
>>> the same error. Could anyone please help me with that? I am attaching the 
>>> input file as well as the output file for the reference.
>>>
>>> Thanks,
>>> Lakshmi.
>>>
>> -- 
>> 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 cp2k+uns... at googlegroups.com.
>> To view this discussion on the web visit 
>> https://groups.google.com/d/msgid/cp2k/9eca8e1d-6a1d-47de-b1cb-457a81ad05e7n%40googlegroups.com 
>> <https://groups.google.com/d/msgid/cp2k/9eca8e1d-6a1d-47de-b1cb-457a81ad05e7n%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 cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/44d4d72c-8a2c-40a8-8fa0-004d88f7baacn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240131/5c4cc3be/attachment.htm>