[CP2K-user] [CP2K:19090] A sharp rise in potential energy occurs after restarting AIMD

['Mengxu Li (Mengxu)' via cp2k]

 Dear CP2K users,
I performed  AIMD calculations used NVE ensemble. The trajectory with a 
timestep of 0.5 fs was run for a total of 50 ps. The I used the restart 
file to continue the trajectory by 50 ps. I found there was a sharp rise in 
potential energy after restarting AIMD. There are my input and restart 
files.

*I* *would* *appreciate* *it* *if* you can help me with the *problem* 



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   [image: 图片1.png][image: 微信图片_20230708192604.png]
   

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