Did you check the data range and interpolation as I suggested?
mam
----- Original Message -----
From: "Alain Manceau"
Bruce,
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.
Alain
_______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit