Re: structure solution

L. Cranswick ( L.M.D.Cranswick@dl.ac.uk )
Mon, 6 Jul 1998 10:28:54 +0100 (BST)

Personal Bias for the moment though I guess this would be
optimised for the problem at hand. All this software is
freely avialable for academic use. Commercial use has to
refer back to the authors.

Tutorial from Armel Le Bail site:
http://fluo.univ-lemans.fr:8001/iniref.html

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PC-MSWindows/DOS based software:

Peak Profiling:
XFIT for Win95 -
http://www.dl.ac.uk/CCP/CCP14/tutorial/xfit-95/xfit.htm

Indexing: Treor, Ito, Dicvol
Try PROSZKI which integrates the above and more:
ftp://trurl.ch.uj.edu.pl/PRG/PUB/

Space Group Determination:
ABSEN - or try using Le Bail extraction and total profile
fit using any supported Rietveld program.
http://www.dl.ac.uk/CCP/CCP14/solution/lebail/index.html
ABSEN is part of ORTEX suite:
http://www.ucg.ie/cryst/

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Structure factor extraction and solution:
EXPO (menu driven - very slick): (Windows 95/NT, VMS or UNIX)
http://www.ba.cnr.it/IRMEC/SirWare_main.html

Or use any Rietveld that supports Le Bail extraction
and plug into solution software of your choice.
Refer:
http://www.dl.ac.uk/CCP/CCP14/solution/lebail/index.html

Or Pawley method software:
http://www.dl.ac.uk/CCP/CCP14/solution/pawley/index.html

----

For refinement - any Rietvled program that takes your fancy and can
get decent help locally if required:

Fullprof, GSAS, LHPM, XND, XRS, BGMN, etc, etc.

Any agreements, disagreements with the above?

Lachlan.

PS: Most of the above mentioned software or web pages are
mirrored at CCP14.

http://www.dl.ac.uk/CCP/CCP14/mirror/mirror.htm


>
> >
> > Dear rietvelders
> >
> > How can I determine and refine structure from powder diffraction?
> > which computer programmes can be used for this aim?
> >
> > thanks
> >
> >
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-- Lachlan M. D. CranswickCollaborative Computational Project No 14 (CCP14)    for Single Crystal and Powder DiffractionDaresbury Laboratory, Warrington, WA4 4AD U.KTel: +44-1925-603703  Fax: +44-1925-603124  E-mail: l.cranswick@dl.ac.uk   Ext: 3703  Room C14CCP14 Webpage (Under heavy reconstruction):   http://www.dl.ac.uk/CCP/CCP14/