Extracting structure factors with GSAS

Armel Le Bail ( armel@fluo.univ-lemans.fr )
Wed, 11 Dec 1996 09:05:54 +0100

Hi,

Just one question/comment to revive the mailing list :-).

Is it still true that initial [F| values are calculated by GSAS
from a dummy atom in extracting mode ?

If yes, the extracted structure factors for strictly overlaping
reflections will keep the memory of this dummy atom. Unless
these overlapping reflections are eliminated, direct or Patterson
methods may propose the dummy atom as part of solution.
Giving the starting structure factors all the same arbitrary value
would be preferable, as it is done in most of the softwares
extracting structure factors by iterating the Rietveld decomposition
formula.

Armel

Armel Le Bail, Laboratoire des Fluorures URA CNRS 449
Faculte des Sciences, Universite du Maine, F-72017 Le Mans, France
http://fluo.univ-lemans.fr:8001/ and/or http://pcb4122.univ-lemans.fr/