[Ifeffit] Problems with Reference Paths

[Norbert Weiher]

Cheers friends,

now a short question concerning reference paths calculated by FEFF (I use 
FEFF8.1):

I have a series of spectra of catalysts containing V,P and O. Data was taken 
at the V K edge. I know from literature, that the first coordination shell 
should contain some 5-6 O atoms. The problem (and this is really the first 
time I ever had problems with this) is that ifeffit (V 1.2.1) is not capable 
of fitting even the first shell. As it works fine for model systems, e.g. Au 
foil, I wonder if I have problems with the calculation of the references...

As first try, I re-calculated the feffxxxx.dat files with the SCF flag turned 
on (which I never used before for the EXAFS) - the problem persisted. Has one 
of you experienced similar problems and knows how to come over?

Norbert
-- 
Dr. rer. nat. Norbert Weiher (norbertweiher at yahoo.de)
Laboratory for Technical Chemistry - ETH Hönggerberg
HCI E 117 - 8093 Zürich - Phone: +41 1 63 3 48 32