[CP2K-user] Choosing POISSON SOLVER for AIMD

[Marcella Iannuzzi]

Dear Brandon, 

If your goal is to simulate a solvated polypropylene, the best solution 
would be a large cell filled with explicit solvent. 
However, it is not clear what you are trying to model, neither what is the 
problem. 
The xyz file shows a strange configuration with a bunch of water 
molecules around the two ions. Is this system supposed to be in vacuum?
Did you change the CELL vectors?
Using the CELL parameters of the input file of your last e-mail, it turns 
out to be a rather crowded system (see attachment).
As general remark, highly charged systems might be problematic anyway. 
Regards
marcella




On Saturday, May 25, 2019 at 4:27:11 PM UTC+2, Brandon Meza Gonzalez wrote:
>
> Dear Dr. Iannuzzi,
>
> Thank you again for your response. 
>
> Is there any restriction for using WAVELET solver?
> I continue with problems in my simulations. Cu-Cu-41-PBE-D3-12-md-pos-1.xyz
>
> Do you recommend me employing implicit solver?
>
> I can reach the equilibration for my system, and I do not why. 
>
> Kind regards 
>
>
> El viernes, 24 de mayo de 2019, 3:08:15 (UTC-5), Marcella Iannuzzi 
> escribió:
>>
>>
>>
>> Dear Brandon, 
>>
>> Using  MT Poisson solver the cell has to be twice as large as system size.
>> Using a Poisson solver periodic only in some directions, the same 
>> periodicity has to be specified in SUBSYS/CELL
>> Kind regards
>> Marcella
>>
>> On Friday, May 24, 2019 at 12:06:58 AM UTC+2, Brandon Meza Gonzalez wrote:
>>>
>>> Dear cp2k users,
>>>
>>> I have been studying a system of polypropylene with Pb, Cd and Cu 
>>> cations through PBE-D3 NVT molecular dynamics. At this moment I have 
>>> serious problems in the system Cd-Cu-polymer. At certain step simulation 
>>> atoms get separated and the system crashes. 
>>>
>>> Here my questions.
>>> -Is this problem related with the using of implicit solvatation? I do 
>>> not how to add implicit solvatation model in my calculations, do you know 
>>> some example of tutorial?
>>>
>>> -I have doubts about the PSOLVER, too. 
>>> Between MT or WAVELET which one would you use? How can I decided it?
>>>
>>>
>>> I attach my input file and the .xyz file. 
>>>
>>> Thanks a lot for your time and help
>>>
>>> Kind regards from Mexico,
>>>
>>> Brandon
>>>
>>
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