[Ifeffit] XANES relative peak energies

Ross Devol devol at wisc.edu
Mon Sep 23 09:27:53 CDT 2013

Hi everyone,
I am using FEFF to calculate XANES spectra for calcium carbonates, and I am wondering how precisely I should expect the relative peak energies should be consistent with experiments. Is there anything I can do within FEFF to shift peaks relative to each other or to stretch/compress the entire spectrum? I've tried increasing l_fms (or lmax2), which helps some but not enough.
Thank you!

Ross DeVol
University of Wisconsin-Madison
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