[Wien] Energy, forces and muffin tin radii

[Stefaan Cottenier]

> I assume that you are thinking of cases where RKMAX is large
> enough to be reasonably converged; if it is not the energy differences
> (and forces) might well be somewhat different. This is not uncommon in the
> early stages of a refinement when RKMAX might be small (for speed).

Yes, this is what I meant by "as soon as your basis set is reasonably
large".

Stefaan


> Through RkMax, the choice of muffin tin radii influences your basis set,
and
> therefore severely influences the total energy (smaller Rmt = larger Kmax
=
> larger basis set = lower total energy). Forces, on the other hand, do not
> depend on the basis set size too much, as soon as your basis set is
> reasonably large. Energy *differences* do depend on it neither. But the
> energy as such does.