[Ifeffit] Artemis

Alain Manceau Alain.Manceau at ujf-grenoble.fr
Thu Jan 10 05:30:35 CST 2008


>I just tried artemis with feff7 and it works just fine on my computer.
>I did as I said -- I pointed artemis at the feff7 executable and
>changed the feff template to feff7.  Feff7 ran and it wrote out
>feffNNNN.dat file which got imported properly.  So it all seems fine
>to me -- although I should probably take a look-see on a windows
>machine to be sure everything works the same there.

I found the error. Feff7 was in the wrong directory: IFEFFFIT 
(together with a copy of feff6l) instead of BIN.

Sorry for being thoughtless and the trouble.

>As for the plotting question, I suspect there is not a problem, simply
>a disconnect with expectation.  The numbers for k-range in the box
>labeled "Fourier and fit parameters" is the k-range used whenever a
>Fourier transform is made.  It is also the fit range in k.  The
>k-range shown in the lower right-hand corner of the Artemis window is
>the range over which the plot is made.  All arrays in k are defined
>from 0 to the end of the input data range and the path arrays
>certainly contain data below there as Feff starts its calculationo at
>k=0.  Thus the fit array contains data below the fit range even though
>the data outside that range does not contribute to the evaluation of
>the fitting metric.  As Shelly Kelly often points out, if your fit
>resembles your data even outside the fitting range, that is an
>additional tidbit giving confidence in the appropriateness of your
>fitting model.

Yes, I understand this, but my question was much simple, actually. 
The plot in the ppt I sent yesterday (VG8) shows that the fit curve 
stops at 12.25 A-1 although kmax = 14.3 in the 'Fourier and Fit 
parameters' window. 12.25A-1 is the default upper limit for the 
forward FT and fit and when I change this value manually or in the 
preference (e.g., to 14.3), the plot still ends at 12.25 A-1.


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