[CP2K-user] [CP2K:18014] Temperature drift in polaron study

[Vinayak Vinayak]

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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