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

[Lakshmi Anil]

The size along z is not mentioned in the article. They are using around 200
atoms structure. I will try by using a smaller intercept value and also one
with a larger box.
Thank you so much.
Lakshmi.

On Wed, Jan 31, 2024 at 2:53 PM Marcella Iannuzzi <marci.akira at gmail.com>
wrote:

> 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
> <https://groups.google.com/d/msgid/cp2k/44d4d72c-8a2c-40a8-8fa0-004d88f7baacn%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/CAJJcRgVymvx6yw7VSEKAiSb6S6wfz-ojSjs_r3uUO-0DQyjHzg%40mail.gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240131/d1687147/attachment-0001.htm>