[CP2K-user] [CP2K:20171] Different Total energy and ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]

[Benjamin Shi]

Dear CP2K developers,

I am writing to enquire as to what the difference is between the energy 
given by "Total energy:" and "ENERGY| Total FORCE_EVAL ( QS ) energy 
[a.u.]:". As seen in attached output file, I'm finding a slight difference 
in the two energy values. Does this arise because I incorporate Fermi 
smearing? In the context of training machine learning potentials, which 
quantity would be the correct quantity to use that is consistent with the 
forces that are printed out?

Thank you for your help,
Benjamin

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