[CP2K-user] [CP2K:19813] Re: Relevant Issues Regarding Temperature Control in Second-Generation CPMD

[Marcella Iannuzzi]

Hi rongzhi

whether or not the temperature fluctuations that you observe affect the 
reliability of the simulation strongly depends on the specific system. 
The method that you are using requires fine tuning of parameters, which are 
system dependent as well. This means running several preliminary 
simulations varying the relevant parameters until stability of temperature 
and energy are achieved. 
Refer to literature for more details. 

Regards
Marcella

On Friday, January 26, 2024 at 8:22:39 AM UTC+1 marong... at gmail.com wrote:

> Dear all,
>
> When I used CP2K to do the SGCPMD calculations, I observed that the 
> temperature fluctuated by about 80K, with an average temperature of 330K, 
> which was higher than the 300K temperature I expected. 
>
> I sincerely seek your advice as to whether this temperature fluctuation 
> would adversely affect the results of my calculations. 
>
> Thank you very much for your assistance.
>
> rongzhi
> [image: temperature_plot2.png]
>

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