You are probably trying to investigate the staple motif? People from Dalhouse University, Peng Zhang and others used FEFFIT for this purpose and analyzed Au-S and Au-Au contributions in such situations. Their papers explain the way FEFF modeling was done. Anatoly ________________________________________ From: ifeffit-bounces@millenia.cars.aps.anl.gov [ifeffit-bounces@millenia.cars.aps.anl.gov] on behalf of Lisa Bovenkamp [lbovenkamp@lsu.edu] Sent: Monday, February 03, 2014 1:27 PM To: ifeffit@millenia.cars.aps.anl.gov Subject: [Ifeffit] EXAFS simulations - peak too high Hello. 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? Thanks, Lisa _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit