[Ifeffit] Difficulty in generating XANES for Ni.

[jaskirat brar]

Dear list

I am using feff8.2 to generate the XANES for Ni and compare it with the
experimental spectra collected on pure Ni.
To include the contribution from different scattering paths, I have
increased the value of *r_fms* in steps. I find that the intensity ratios
of the generated spectra match with that of the experimental spectra when*
r_fms* is around 5 angstroms (figure below). Further increasing the* r_fms*
produces a mismatch in the intensity ratios of the calculated and the
experimental spectra, as shown in the figure.

[image: fig.jpg]

As per my understanding, increasing the *r_fms* should include more
scattering paths and give a better match with the experimental spectra.

Please comment on what might be the problem here.

Thanks in advance.

Jaskirat Brar
FMP Lab, South Campus
IIT Mandi, H.P., India
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