[Ifeffit] amplitude values too high (>>100%)

[Chris Patridge]

  On 8/11/2010 5:41 AM, Edgar Macias wrote:
> Hello,
>
> I am looking for some help on trying to understand what is wrong with 
> our data. We are very impressed with the high values of amplitude (up 
> to 390.24)  that we got working with Artemis and we know are wrong. 
> Hope somebody could help us and take a look into these files, we will 
> appreciate it.
>
> Thank you in advance!
>
>
>
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I am not familiar with Feff8 INP files but it seems there are too many O 
paths in the Feff calculations.  It calculated scattering paths using 
the Cu-O 2nd nearest neighbor as Ru-O 2nd paths which doesn't exist.  
You can see this if you have crystallographic software that allows 
measuring atomic distance between atoms such as Balls&Sticks which is 
free software and quite useful.  All of the other distances correlate to 
the distances from the structure.

buena salud,

-- 
Chris Patridge
PhD. Candidate
Dept. of Chemistry
SUNY University at Buffalo
Buffalo, NY 14260
Contact: 315-529-0501

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