[CP2K-user] [CP2K:21873] Isolated atom energies

bmk bas.kreupeling at gmail.com
Thu Oct 2 10:04:30 UTC 2025


 Dear CP2K users/developers,

I want to calculate the isolated atom energies E0 using spin polarized 
calculations for training MACE potentials. However, when I do this with 
PBE-D3(BJ) , wB97X-D3(BJ),  wB97M-D3(BJ) I get the exact same total 
energies for carbon (-5.286898937343 Ha) with all three functionals. Could 
anyone explain what is wrong with my input?

Thanks a lot!

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