[CP2K-user] [CP2K:18021] Re: Temperature drift in polaron study

[Marcella Iannuzzi]

Dear Vinayak

Starting from an optimised geometry it is expected that the just 
initialised finite temperature decreases. 
Even by setting a thermostat (NVT), it takes quite some time  (some ps) 
before the thermostat succeeds in equilibrating the system to the desired 
temperature. 

Regards
Marcella


On Friday, November 11, 2022 at 6:10:44 PM UTC+1 vina... at seas.upenn.edu 
wrote:

> Hi All,
>
> Thanks for creating this wonderful forum for cp2k. 
> I am new to AIMD simulations but have been doing MD and DFT separately for 
> some time. Currently I am trying to do a polaron evolution study in a 
> pervoskite at a finite temperature. The 0K results are great and as 
> expected but with MD at 300K and Nose thermostat I see a large temperature 
> drift in the first few fs. I have performed geometrical optimisation on the 
> supercell. Please find all the files which I use attached. You can also 
> find the .ener file where you can see the quick drift. 
>
> Any help would be extremely appreciated.
>
> Thanks,
> Vinayak
>

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