[CP2K-user] Choosing POISSON SOLVER for AIMD

[Brandon Meza Gonzalez]

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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