[CP2K-user] [CP2K:16470] Prevent Cell Geometry/Vectors From Changing

ASSIDUO Network lenardcarroll27 at gmail.com
Thu Jan 20 04:50:59 UTC 2022

Hi there. So, I've been doing a few geometry optimizations and I have seen 
that for some of them, the cell vectors change, sometimes a bit other times 
a lot. This especially happens when the SCF run is not converged multiple 
times in a row. The thing is, I don't want the cell vectors to change, I 
don't want the atoms to go outside of the box, yet it still happens. Can 
you give me any tips/ideas on how to do a geometry optimizations where 
atomic positions can only change and the cell geometry cannot, or is this 
not feasible?

Kind regards,

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