[CP2K-user] [CP2K:19092] Re: A sharp rise in potential energy occurs after restarting AIMD

'Mengxu Li (Mengxu)' via cp2k cp2k at googlegroups.com
Sun Jul 9 00:49:09 UTC 2023

   Someone gave me the answer on another forum. 
   - &CENTER_COORDINATES  T would automatically center the molecule. 
   - Assuming that the molecule in the last step is not in the center, this 
   command would cause the whole molecule to shift during the restart.
   - I remove this parameter and it seems to be working.[image: 


在2023年7月8日星期六 UTC+8 19:32:52<Mengxu Li (Mengxu)> 写道:

> 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* 
>    - 
>    [image: 图片1.png][image: 微信图片_20230708192604.png]

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