[Ifeffit] EXAFS simulations - peak too high

Lisa Bovenkamp lbovenkamp at lsu.edu
Mon Feb 3 12:27:06 CST 2014


I am running some EXAFS simulations Au L3 on Au clusters with SR coating.
In the outer shell Au sits between 2 S atoms. 4 Au atoms are in the neighborhood
up to 3.5 Angström. 
Expecting two peaks in the chi(R) - one for Au-S and one for Au-Au (here 
it can be several little ones) I find that for 1 out of 5 sites the Au-Au
peak is way too high. 
Is something in the FEFF code weighing an Au-Au path for this site
too much? Does anyone have some ideas on that?


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