[CP2K-user] Molecules moving out of simulation cell in AIMD simulation

Harender Singh 1harend... at gmail.com
Mon Oct 7 11:09:08 UTC 2019

Dear all, 
I am running AIMD simulation of some electrolyte at Li electrode. While the 
electrolyte molecules are staying within the simulation cell, the electrode 
atoms are moving out of the cell. 
Is there any possible explanation for that?
Is there something wrong with my simulation setup? If yes, then how can I 
correct it?

Thanks for the help in advance. 
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