Hi Matthew,
I think there are more serious disagreements than just the amplitudes of two peaks: 1. The pre-edge features are missing in FEFF (and FDMNES). 2. The big second feature that's split in experimental data isn't in simulation.
Actually some pre-edge features and the split in the 2nd feature are visible in the pDOS. To see the preedge in FEFF one has to shift the Fermi energy by 2 eV (Vr=2) to get the Fermi energy right. Also, one has to cut the loss, Vi = -.3 eV. Matt's remarks illustrate one of the problems with the defaults in FEFF8, namely that the plasmon-pole self-energy has too much loss in the near edge. It might be worthwhile to compare results with another exchange model, e.g. Dirac-Hara exchange. or ground state. John