[CP2K-user] [CP2K:17775] Fixing a spin help

[ASSIDUO Network]

Hi there I would like to optimize a structure that has this 
characterization: "This structure had a magnetic moment of ~1 magneton Bohr 
corresponding to a superoxide form, (O2)-. That means one electron has been 
transferred from Au to O2. The overall system is neutral. So, you need a 
spin-unrestricted calculation and maybe fixing a spin to get the right 
electronic state."

I know I should use UKS T, but not sure how to fix the spin. Is this 
possible in CP2K and how would this be done?

Thanks for the help.

Lenard

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