[Ifeffit] Fitting bond lengths without a known FEFF file

Hana hana63.new at gmail.com
Fri Jul 1 16:05:45 CDT 2011

Dear list experts,
Here is another challenging question for me; can someone help?
I have soil samples, trying to fit the first shell, I have 3 different optional 
bond lengths, which might give a lot of information. Now I have two questions:

1. If I do not know of specific structure (XRD implies a very amorphous 
material), so no specific FEFF file that I can use. what would be my way to 
determine the parameters for IFEFFIT (Deg, Reff, amp,...)?

2. Is there any option to fit the 3 bond lengths together (no dependency that I 
can think of...)? Should I fit all pairs, then accordingly assume one component; 
'set' it and fit the other two as fractions of 1 (N+(1-N)? 


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