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