[CP2K-user] [CP2K:20987] Geometry Optimization

[Hana]

Hello,

I am trying to perform geometry optimization for a single anion in a large 
nonperiodic cell. Regardless of the initial configuration (whether far from 
or close to known conformers), the atoms displace only slightly, and the 
calculation terminates with both SCF and BFGS showing convergence. How can 
I address this issue to properly optimize the molecule?
Thank you in advance for your help.  

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