[CP2K-user] [CP2K:19876] Re: About the Dirichlet boundary

[Lakshmi Anil]

Hi Marcella,
I have set the time for the simulation to 10 hours. I am not aware of how
much time it takes to complete the simulation. I never tried the
extrapolation method. Can you please explain to me how the extrapolation
method is applied?

Thanks,
Lakshmi.

On Sat, Feb 3, 2024 at 12:00 PM Marcella Iannuzzi <marci.akira at gmail.com>
wrote:

> Hi Lakshmi
>
> The posted output file has data from two un-finished runs. The first part
> seems to correspond to a run where the convergence was not too bad.
> Why was it stopped? The second seems not to be restarted from the previous
> one.
> In general the Broyden mixing works better with a smaller ALPHA.
> Have you tried to use an extrapolation method?
>
> Regards
> Marcella
>
>
>
> On Friday, February 2, 2024 at 4:48:44 PM UTC+1 lakshmi... at gmail.com
> wrote:
>
>> 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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