[sdpd] Re: No Subject

[Armel Le Bail <armel... @fluo.univ-lemans.fr>]

Digamber wrote :

>	I am interested in solving structures by ab-initio method.I am
>using GSAS for Rietveld refinement.Is it possible to use GSAS for pattern
>decomposition ? If yes how can we do it without an structural model ? 

In GSAS, structure factors extraction is done by starting
 from a dummy atom for the calculation of the first |Fcalc| values,
rather than to use all starting |Fcalc| arbitrarily equals which are
then iterated by using the Rietveld decomposition formula (as
in ARIT, WinMprof, FULLPROF, EXTRA, EXTRACT...).

See the Rietveld mailing list old archives at :
http://www.cristal.org/forum/rietveld_l/index.html
and use 'GSAS Le Bail' as keywords for the search.

Best,


Armel Le Bail - Université du Maine, Laboratoire des Fluorures,
CNRS ESA 6010, Av. O. Messiaen, 72085 Le Mans Cedex 9, France
http://www.cristal.org/