Re: FULLPROF documentation: Template files for Philips and INEL PSD

L. Cranswick ( L.M.D.Cranswick@dl.ac.uk )
Thu, 15 Oct 1998 14:58:10 +0100 (BST)

I guess as with many Rietveld programs - it is a matter of
bootstrapping to get a critical mass of template files
that can be quickly recycled for new problems.

I have left some Le Bail fitting and structure based Fullprof
template files for corundum and flourite for INEL PSD
and Philips XRD (should work with most lab machines) plus
Y2O3 for Philips XRD.

http://www.ccp14.ac.uk/tutorial/fullprof/

Not saying they are 100% kosher but should help with a
starting point.

---

I guess a generic strategy is fit the profile using structurelessLe Bail fitting - lock all the profile parameters in place thentry to get the structure to fit the intensities.

One very nifty feature of Fullprof for Le Bail fitting isthat it can recycle the HKL file - which makes it far easierto tweak and get the best profile fit.

Lachlan.

> > At 09:19 AM 10/14/98 -0500, you wrote:> >I'm trying to run some minerals using FULLPROF, but the example file> >(*.pcr) that I have is very confusing. The documentation lists many more> >settings than are present in the *.pcr file I have. The first 4-5 lines> >are fairly straight forward and are mostly switch settings for the> >program. The codes for refined parameters, microabsorption, background,> >etc. are not at all clear, nor is how I enter the atoms. Is there a more> >easily understood explanation of how to set up a *.pcr file (or indeed,> >any control input file for similar Rietveld programs)? I could use any> >help available. Thanks.> >> >Henry Barwood> >Indiana Geological Survey> >> >> > Dear Dr. Barwood,> > Perhaps, I can help you. Please send me your *.pcr and data example file.> I have FullProf98 which is working very well.> > Ademir A. Guarnieri> Universidade Federal de Minas Gerais> Belo Horizonte> guarnier@fisica.ufmg.br>

-- 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 C14NEW CCP14 Web Domain (Under heavy construction):                           http://www.ccp14.ac.uk