Hi Norbert, On Fri, 11 Jul 2003, Norbert Weiher wrote:
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?
I'm not sure I understand the trouble you're having. Could you send an a more complete example? You shouldn't need SCF for EXAFS. In fact, I'd recommend trying Feff7 or Feff6 if you're having trouble with Feff8.1 calculations for EXAFS. PS: To cut down on more spam getting to this mailing list, messages from email addresses that are not in the mailing list members are now 'held for approval' (currently by Bruce or me) before being sent to the list. That might mean some delays in posts for messages sent from non-member email addresses. Please don't take it personally!! --Matt