[Ifeffit] multiple fits

Stefano Ciurli stefano.ciurli at unibo.it
Mon Jul 12 15:20:14 CDT 2004


Shelly,

>
>The short answer is no.

:-(

>The long answer is sure.  But the script that you need to write is long
>and complicated.  You have to teach the computer how to model the
>structure for all the variations so that it will make the appropriate
>variables to determine in the fit, and also how to handle the output.
>These tools are not incorporated into ifeffit.

OK

>I am responding to your request, because I did this as a graduate
>student.  Back in the old days, I was using atoms, feff, and feffit.

OK. My old days are a couuple of months ago... :-)

>The program that I wrote moves the atoms in a unit cell, writes out a
>atoms.inp file, runs atoms, runs feff, makes a feffit.inp file and runs
>a fit, and then makes a spread sheet to compare the answers.  If you are
>interested, I wrote is a small EXAFS paper about this script, and would
>be happy to share.

well, sounds fantastique! I will look at the paper and then consult with you.

>S.D. Kelly, R. Ingalls, and E. A. Stern, "Determining crystalline atomic
>positions using XAFS, a new addition to the UWXAFS analysis package,"
>Journal of Synchrotron Radiation. 8 311-313, 2001.
>
>In the end, I think that you will agree that you have a lot of work
>ahead of you.

I am sure, but it may be worth a try. Heisenberg uncertainty 
principle strikes again: the most interesting things are the most 
difficult...

Stefano
-- 
____________________________________________

Stefano Ciurli
Professor of Chemistry
Department of Agro-Environmental Science and Technology
University of Bologna
Viale Giuseppe Fanin, 40
I-40127 Bologna
Italy
Phone:	+39-051-209-6204
Fax:	+39-051-209-6203

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Dante Alighieri - Inferno - Canto XXVI

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Nein, Tugend zu erringen und Erkenntnis"
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