CP2K treating identical geometries differently

[Matt W]

>
>
> What information would be best for you (or others) to help me fully 
> address this?
>
> Hard to say. 

As I see it, the issue is you say the systems behave differently. But 
individual MD trajectories are chaotically sensitive to initial conditions, 
which you get when you swap coordinates. I doubt there is any significant 
difference between the systems.

Matt

 

> Thanks again, Richard 
>  
>  
>
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