[sdpd] Workshop on SDPD at ECM 20

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

Seen in the ECM-20 program (2nd announcement) :

Workshop on Structure Solution from Powder Diffraction Data
ECM 20, Krakow, Poland, August 30-31, 2001.

This is a 100% MSI Workshop, and the announced content is :

"Powder indexing. Pawley refinement. Space group
selection. Model building, Geometry optimisation by
force-field calculations. Structure solution and Rietveld
refinement. All calculations with Reflex Plus module
in PC based MSI Materials Studio."

It seems that all can be done with the Reflex Plus module.
So that this module would represent the first complete
(commercial) integrated solution able to cope with any SDPD 
case.

But, is it really complete ? I have a few questions :

- The first step seems to be lacking : no search-match, no peak
    position hunting ? 
- How is made indexing ? By including the TREOR, ITO,
   DICVOL, CRYSFIRE programs, freely available to
   academic research ? Or different ?
- Is the Pawley method the unique way of extracting
   structure factors in the Reflex Plus module (knowing that
   this method is used in 1/3 of the SDPDs, according to the
   SDPD database) ?
- Are Patterson and Direct methods possible inside
   the Reflex Plus module, or only molecule location
   methods (PowderSolve) ?
- How the Rietveld program inside the Reflex Plus
    module compares with the DBW, GSAS, FULLPROF,
    RIETAN, WinMPROF (etc) available freely for
    academic research (does it kake account of ToF, is it
    multipattern, how does it deal with peak broadening
    anisotropy, etc) ?
- What will be the cost of the Reflex Plus module 
   (academic and private), if distributed at ECM-20 ?
- Should I close the SDPD Internet Course, and also,
   should other workshops on SDPD be closed (the question
   is pertinent if costs are similar and if the help file
   of the Reflex Plus module contains a very good
   and complete tutorial ;-) ?

Armel Le Bail
http://www.cristal.org/course/


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