[Wien] Energy, forces and muffin tin radii

[L. D. Marks]

On Mon, 29 Nov 2004, Stefaan Cottenier wrote:

>
> 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
	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).

>
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-----------------------------------------------
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2225 N Campus Drive
Northwestern University
Evanston, IL 60201, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L - marks @ northwestern . edu
http://www.numis.northwestern.edu
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