[CP2K-user] Choosing POISSON SOLVER for AIMD

[Brandon Meza Gonzalez]

Dear Dr. Iannuzzi,

Thank you very much for your response and help.

I am trying to model a polypropylene modified membrane that is in contact 
with Pb, Cd and Cu cations in water, but the addition of water molecules 
has been stopped by the computational power that I have access. 

I attach a file with my xyz generated, that is the kind of problem I am 
facing on.
The system I am calculating is supposes to be in water as solvent. For this 
reason I was wondering about the use of implicit solvation. 

At this moment I added Na cations in order to obtain neutral charge. 

About the cell: cell parameters a, b, c are the only that I changed in my 
input file. 

Best regards,


El lunes, 27 de mayo de 2019, 8:04:32 (UTC-5), Marcella Iannuzzi escribió:
>
> 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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