[CP2K-user] Choosing POISSON SOLVER for AIMD

Marcella Iannuzzi marci... at gmail.com
Fri May 24 08:08:15 UTC 2019

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

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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