[CP2K-user] large temperature fluctuation in NVT AIMD

[Rakesh]

Hi Mostafa,

What changes did you observe by including periodicity in the calculations 
(cp2k vs ORCA).

Thanks,
Rakesh

On Wednesday, April 8, 2020 at 1:21:21 AM UTC+5:30 abe... at gmail.com 
wrote:

> Hi Everybody,
>
> I am trying to do NVT AIMD simulations for a system consisting of 16 H2O 
> molecule. Strangely, the temperature fluctuation is very large (see 
> attached "WATER-1.ener" file). I know a little bit temperature fluctuation 
> is acceptable, but mine is really large. This is the first time I am trying 
> CP2K for doing AIMD and not familiar with structure of the input file. 
> Maybe something is wrong or missing in the input file (see attached 
> "water.inp" file). I should say I've already done this calculation with 
> ORCA for non-periodic water system. Now, I want to see the effect of 
> periodicity with cp2k. Any help would greatly appropriated. Many thanks.
>
> Best,
> Mostafa  
>
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