GSAS and "ab initio"

Stefan Kaskel ( stefan.kaskel@uni-tuebingen.de )
Thu, 5 Feb 1998 19:01:58 +0100 (MEZ)

A technical question between level40 and 60 or so:

I like direct methods and FULLPROF prepares name.fou as a hkl-file
suitable for SHELXS to start with direct methods. I think GSAS has also
some advantages (DeltaFmap...), but the format of REFLIST output is not
suitable for SHELX.

Because I would like to use only GSAS in future, I would like to
know, how to extract Fo's via leBail in a format suitable for SHELX?

Stefan Kaskel
Department of Inorganic Chemistry
University of Tuebingen