Isolated atom energies

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bmk

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Oct 2, 2025, 6:04:30 AM (12 days ago) Oct 2
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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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