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

[Marcella Iannuzzi]

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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