[CP2K-user] AIMD energy profile

Travis polla... at gmail.com
Wed Oct 2 21:14:04 UTC 2019


Initial energy is at 0 K, rest of trajectory reflects finite temperature. 
Perfectly normal.


On Wednesday, October 2, 2019 at 5:16:45 PM UTC-3, Akshay Malik wrote:
> In the AIMD energy profile(energy VS time(fs)) there is a sudden increase 
> in energy initially and then it decreases but even after running for 6 ps 
> it is not coming down from the initial value.
> Can anyone please tell me what can be the possible error.  
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