[CP2K-user] [CP2K:21226] How to run UKS ?

'Karl Irikura' via cp2k cp2k at googlegroups.com
Fri Feb 28 23:09:10 UTC 2025


Hi,

I'm trying to run metadynamics on a system that contains a loosely-bound 
radical anion but am having trouble. 
In isolating the trouble, I reduced the system to just one F atom 
(fluoride) in the box.  I get fatal error "CPASSERT failed" when UKS=.TRUE. 
(input file attached).  The test job runs successfully if UKS=.FALSE.  It 
is CP2K version 2024.1. 

Thanks for any hints!
Regards,
Karl

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