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

Marcella Iannuzzi marci.akira at gmail.com
Mon Nov 14 09:38:08 UTC 2022

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 


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

> 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

You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/0ba0b430-2f7e-482f-a82e-14056dc19ae6n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20221114/c5cb6975/attachment.htm>

More information about the CP2K-user mailing list