[Wien] Energy, forces and muffin tin radii

[Stefaan Cottenier]

> can anyone tell me what is the main reason why total energy variation
values
> (for example  for different distorted structures of a certain compound)
are
> much more sensitive to the choice of the muffin tin radii than the forces
?

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.

Stefaan