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!