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Re: [sdpd] model based structure refinement
respected Armel Le Bail and other group fellows
we make use of direct and patterson methods for structure solution. and most of the structures, uptill now, are solved using SHELXS software. SHELXS and SHELXL are the part of WinGX program Suit software.
which program suite software include other direct space method, as Sir Armel Le Bail have mentioned, the simulated anneling, the genetic algorithm and the charge flipping methods.
Also guide me about their instructional manual, input/output file etc.
________________________________
From: Armel Le Bail <armel.le_bail...@univ-lemans.fr>
To: sdpd...@yahoogroups.com
Sent: Wednesday, 26 August, 2009 4:37:08
Subject: Re: [sdpd] model based structure refinement
>in the article
>"TRENDS IN STRUCTURE DETERMINATION BY POWDER DIFFRACTOMETRY" by Armel Le
>Bail, the two different statigies of SDPD are given.
>1st one is
>1. indexing
>2. structure factor extraction
>3. structure factor selection, treatment of overlapping reflections
>4. solving the structure by direct or patterson methods
>5. structure completion
>6. final rietveld refinment
>2nd is
>1. model building, locating fragments of known or guessed geometery
>2. structure completion
>3. final rietveld refinment
>are there some other stategies for SDPD?
Thanks for the citation.
Yes, about step 4 above :
>4. solving the structure by direct or patterson methods
there are now more possibilities including many direct space
methods (locating molecules, etc) by simulated annealing,
genetic algorithm (etc) or charge flipping.
No need of that for a spinel model-based Rietveld refinement.
Best
Armel
[Non-text portions of this message have been removed]
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