Hi Eugenio,

I want to estimate the influence of every shell in XANES simulations like Bruce Ravel shown in the publication: "A practical introduction to multiple scattering theory" I always done simulations until the system is converged, so now I have a doubt, should I increse the SCF until convergence and add new shells in FMS to repeat this kind of results?

Just run feff with CONTROL 0 0 1 1 1 1 (you didn't need to recalculate the pot and phase modules) and change the FMS rfms. Best regards, Michel -- __________________________________________ Michel Jaouen Universite de Poitiers - UFR Sciences - SP2MI Laboratoire de Physique des Matériaux (PhyMat) UMR 6630-CNRS Boulevard Pierre et Marie Curie - Teleport 2 BP 30179 86962 Futuroscope - Chasseneuil Cedex France Tel : (33) 5 49 49 67 37 Fax : (33) 5 49 49 66 92 e-mail : Michel.Jaouen@univ-poitiers.fr __________________________________________