mamarcus at lbl.gov
Thu Jan 10 10:57:21 CST 2008
Did you check the data range and interpolation as I suggested?
----- Original Message -----
From: "Alain Manceau" <Alain.Manceau at ujf-grenoble.fr>
To: <bravel at bnl.gov>
Cc: <ifeffit at millenia.cars.aps.anl.gov>
Sent: Thursday, January 10, 2008 3:30 AM
Subject: Re: [Ifeffit] Artemis
>>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
> 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.
> Ifeffit mailing list
> Ifeffit at millenia.cars.aps.anl.gov
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