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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