Few things. Have eventually got round to doing a rather lame webpage for
the CPD IUCr site putting in LeBail software links. Any new ones appreciated.
http://www.dl.ac.uk/SRS/XRD/IUCR/rietveld.html#lebail
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Also, would you like to check out:
LeBail Method - Links to History, Software and Implementation
http://www.dl.ac.uk/CCP/CCP14/solution/lebail/index.html
Is this appropriate and would you like to see anything changed,
deleted or added?
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Final thing. How many parameters are being refined when doing a LeBail
and what about the intensities? Does this mean that each intensity
is a separate refinable parameter that has to go into the least squares?
Also, I take it that if decomposition takes place in a Rietveld program - it
is called LeBail method. What if it takes place in a non-Rietveld program.
How many simple LeBail extraction programs are out there? I take it Extra was
one, Simpro another - any others out there that someone could hack into.
What is the decomposition forumula exactly and can it easily be made independent
of the Rietveld prograzm.
I have a request from some people who would like to look into indexinging
by iterating the pattern decomposition with the indexing program.
LeBail extraction would take place after a certain stage of the program to
try and optimise the space group setting. Nice theory - hope they have the
motiviation to go through this to the end.
Lachlan.
PS: Looks like I now have the domain name of www.ccp14.ac.uk - has not
been enabled yet. Lot of work for very little outcome. But if I can make
the CCP14 independent of the DL domain - could save hassles in the future
as they are taking about name changes here due to it being merged as part
of CLRC.
-- 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/