[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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