Re: Monte Carlo, Genetic Algorithms (...) for Powder

Armel Le Bail ( armel@fluo.univ-lemans.fr )
Wed, 28 Jan 1998 16:54:01 +0100

Bill David and Devinder Sivia.state that

>Well this must sound like heresy to a Rietveld mailing list but ...
>
>if you have the correlated integrated intensities from a Pawley
>refinement then you can either refine on these or use the Rietveld
>method - it is really the same thing ...

I think I see your point. It could be the same thing only if you do not
try to attribute a given intensity to those overlapping reflections.
Rather, you should use some concept of "floating value" : each
reflection in the overlapping group sharing a part of a total
value ? But how do you decide to make a group ??

Otherwise, it is really not the same thing at all. For instance if
you apply equipartition to the strictly overlapping extracted
reflections, then you obviously cannot obtain the same refinement
result as with the Rietveld method.

Armel
Armel Le Bail - Universite du Maine - Laboratoire des Fluorures
CNRS UPRESA 6010 - Avenue O. Messiaen - 72085 Le Mans cedex 9 - France
Web : http://fluo.univ-lemans.fr:8001/