Dear Feff users
I am simulating XANES spectra. I use different combinations of the arguments values of the cards FOLP, EXCHANGE and INTERTSTITIAL to try to get calculated spectra as 'good' as possible but it seems somewhat very empirical. If I get a simulated spectrum which is quite energy-shifted to lowest energies but with good intensities on the peaks, and another spectrum with much lower intensities but less energy-shifted, which one should I keep?
Thank you for your advice.
David
__________________________________________
POGER David
Département de Réponse et Dynamique Cellulaires
Laboratoire de Biophysique Moléculaire et Cellulaire
Bat. K - P 215A - CEA Grenoble
17 rue des Martyrs
38054 GRENOBLE Cedex 9
FRANCE
Tel: +33 (0)4 38 78 48 48
Fax: +33 (0)4 38 78 54 87
Email : david.poger@cea.fr