Re: [sdpd] guideline on Rietveld refinement

[Armel Le Bail <alb...@cristal.org>]

Ask for the PDF to one of the authors
of the CPD official Rietveld guidelines :

J. Appl. Cryst. (1999). 32, 36-50
[doi:10.1107/S0021889898009856]
Rietveld refinement guidelines
L. B. McCusker, R. B. Von Dreele, D. E. Cox, D. Louër and P. Scardi
Abstract: A set of general guidelines for structure refinement using the 
Rietveld (whole-profile) method has been formulated by the International 
Union of Crystallography Commission on Powder Diffraction. The practical 
rather than the theoretical aspects of each step in a typical Rietveld 
refinement are discussed with a view to guiding newcomers in the field. The 
focus is on X-ray powder diffraction data collected on a laboratory 
instrument, but features specific to data from neutron (both 
constant-wavelength and time-of-flight) and synchrotron radiation sources 
are also addressed. The topics covered include (i) data collection, (ii) 
background contribution, (iii) peak-shape function, (iv) refinement of 
profile parameters, (v) Fourier analysis with powder diffraction data, (vi) 
refinement of structural parameters, (vii) use of geometric restraints, 
(viii) calculation of e.s.d.'s, (ix) interpretation of R values and (x) 
some common problems and possible solutions.

That paper was distributed with the CPD Newsletter
21 in May 1999 :
http://www.iucr.org/iucr-top/comm/cpd/index.html
http://www.fkf.mpg.de/cpd/html/newsletter.html
So, subscribe to that Newsletter which regularly
proposes results of blind tests and other interesting
things.

Anyway, guidelines about the Rietveld method are
in many places elsewhere.

Armel



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