Adding on from Andy's comment - could it be atom inappropriately
recognised as general/special position? Though if you have drawn
it in Cerius2 and the bond lenghts from nearest atoms make sense -
this is unlikely.
There are so many potential flags that can be set in a
modern Rietveld program?
A similar style problem in a Koalariet refinement was due to the
lack of a ";" in the input file. Quite difficult to detect even
if you have the control file to evaluate.
Lachlan.
> I'm somewhat reluctant to give out my files to "the public" as they are an
> important part on somethink I've been working on for a long time and it is
> soon to be published.
>
> As soon as it is published, however, I would be happy to give out the files.
>
> Best wishes
> Magnus
>
> At 13:33 05.01.01 +0000, you wrote:
> >
> >If there could be something "subtle" going on with the control file - is it
> >possible to get the data and GSAS, Fullprof, and DBWS control files
> >on a web or ftp site for general perusal?
> >
> >Lachlan.
> >
> >
> >
> >>I pretty sure this is not a problem with space group settings, bacause:
> >>a) I have descripbed the structure in various space groups in both GSAS and
> >>DBWS/Fullprof and the difference is always the same
> >>b) the problem is in one single peak only
> >>c) I have imported the GSAS .EXP-file into Cerius2 to draw the structure,
> >>and it appears just as I intended it to.
> >>
> >>Regards
> >>Magnus
> >>
> >>At 11:53 05.01.01 +0000, you wrote:
>
>
> >
> >
>
--
Lachlan M. D. Cranswick
Collaborative Computational Project No 14 (CCP14)
for Single Crystal and Powder Diffraction
Daresbury Laboratory, Warrington, WA4 4AD U.K
Tel: +44-1925-603703 Fax: +44-1925-603124
E-mail: [EMAIL PROTECTED] Ext: 3703 Room C14
http://www.ccp14.ac.uk
