[Ifeffit] chirality and XMCD with FEFF

Ross Devol devol at wisc.edu
Tue Sep 3 22:40:35 CDT 2013


Hi All,
 
Does anyone know whether FEFF can be used to determine whether a crystal is chiral? I am trying to do this for monohydrocalcite (MHC) using the XMCD card. Would this be the correct approach?
 
Also, while I have gotten FEFF to run with the XMCD card in the feff.inp file for other crystals, I keep getting the following error:
"FOLP for POTENTIAL type   4 is too big. Reduce overlap using FOLP and rerun."
I've tried FOLP 4 1, FOLP 4 0.8, FOLP 4 0.5, and even FOLP 4 0.2, but I keep getting the same error. Has anyone else had this problem and resolved it?
 
Thank you!
 
Ross DeVol
University of Wisconsin-Madison
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