Hi Matt, Thanks for the interesting Cu fits. Clearly the coorrelations between S02, ThetaD and Ei make any assessment of possible problems with Ei problematic. Also, I don't know what the experimental resolution Gamma_expt is - probably some fraction of an eV, so Ei=Gamma_expt+Im delta Sigma implies a comparable but negative correction delta Sigma to the self-energy, which is evidence of excessive loss in the HL plasmon-pole self-energy for Cu. Moreover, although your fits are in R-space, inspection of the k-space data shows that contributions from distant MS paths are suppressed by the theory, also suggesting that FEFF's PP self-energy overestimates loss. It will be interesting to see what Ei does if one forces S02=0.9 (based on Luke Campbell's theoretical estimate) and ThetaD=315 K. We'll also try to make an independent fit using the Bayesian/EXAFS+XANES scheme that we're working on here. J. Rehr
|-----------------------------------------------------------------| |Fit S02 ThetaD Ei E0 dR chi_reduced| |-----------------------------------------------------------------| |#1 0.93(0.03) 271(12) 0.0( - ) 0.7(0.4) -0.003(0.002) 12.8 | |#2 0.78(0.09) 300(23) -1.5(0.9) 0.7(0.3) -0.003(0.001) 10.9 | |-----------------------------------------------------------------|