[CP2K-user] [CP2K:19864] Re: About the Dirichlet boundary

[Lakshmi Anil]

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.akira 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.
>>
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