[CP2K-user] Energy Fluctuations in Geometry Optimization

[Tim Wang]

Dear CP2K Users,


I'm trying to run a geometry optimization for CoF2 (110) slabs, but the energy does not seem to decrease. Instead, it fluctuates a lot and sometimes increases significantly. I already used BFGS as the optimizer, and the eps_scf was set to 10^(-7). I'm wondering if anyone knows how to deal with such a problem. My input file, the generated xyz file, and the output file are attached below.

Thanks in advance!


Best regards,
Xiao
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