[CP2K-user] [CP2K:19874] Re: About the Dirichlet boundary

[Lakshmi Anil]

Dear All,
I had tried with a large box as well as decreasing the intercept and 
thickness. The simulation started running but it was not converging. It 
almost ran for 10 hours but it didn't converge. I don't understand what is 
missing in my input. Could anyone please help me to solve the problem? I am 
attaching both the edited input and the output I got for your reference.

Thanks,
Lakshmi.

On Wednesday, January 31, 2024 at 3:11:32 PM UTC-5 Lakshmi Anil wrote:

> 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... 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.
>>>>>
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