[Ifeffit] amplitude values too high (>>100%)
cpatridge8407 at gmail.com
Wed Aug 11 13:10:48 CDT 2010
On 8/11/2010 5:41 AM, Edgar Macias wrote:
> 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!
> Ifeffit mailing list
> Ifeffit at millenia.cars.aps.anl.gov
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.
Dept. of Chemistry
SUNY University at Buffalo
Buffalo, NY 14260
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