[CP2K-user] [CP2K:17851] Re: Na flying off while most atoms remain frozen

[Matt Watkins]

Hello,
the alkaline metals can require a very large cutoff to get accurate forces 
due to extremely tightly confined semivalence s electrons.
You might want to try using the GAPW method in the QS section to evaluate 
the semicore functions on an atom centred grid.
Matt

On Wednesday, 12 October 2022 at 16:32:52 UTC+1 eric.ledi... at gmail.com 
wrote:

> 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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