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Hi, this might be embarrassingly simple but I just needed to ask this: could somebody please explain a little more what the difference is between F and E0 in the OSZICAR file?

On a more practical level, say I need to calculate the binding energy of a diatomic molecule AB. Should I use F(AB)-[F(A)+F(B)] or E0(AB)-[E0(A)+E0(B)]?

Thanks in advance.

F is the total free and E0 is the energy at sigma -> 0.

In my problems, the difference between these values is very small (let s say 0.002 eV).

Cheers