[CP2K-user] [CP2K:17850] Na flying off while most atoms remain frozen

[Eric Ledieu]

Dear CP2K community

I am unsure of what I am doing wrong, but a previously working system 
suddenly buckled when I introduced NaOH. that is to say, the Na atom flies 
off at high speed while all other atoms remain mostly frozen in place. in 
the images below, the large orange balls are Cl and the small one by the OH 
is Na.
 [image: Screenshot from 2022-10-12 10-28-09.png] [image: Screenshot from 
2022-10-12 10-29-02.png]
Am I using the wrong kind of potential? structure issues? something else? I 
need a direction to search in at least. thank you so much for your time.

with best wishes,
Eric Ledieu

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