[Ifeffit] Fiiting Result
abhijeetgaur9 at gmail.com
Fri Jan 22 22:35:54 CST 2010
Sorry, I guess Cu2O is coordinated by 2 oxygen atoms and 12 cu atoms.
If the cluster of atoms that you give to FEFF doesn't match the
structure of the sample then the fit will not work. But I think that
your structure isn't obviously wrong.
Thanks for youe response. Actually, I had tried the fitting by taking the
data of Cu2O from the database, but still there are same problem like low
SO2, negative SS2, high energy shift delE. If you can please suggest me a
paper in which the fitting results of Cu2O and CuO are published, I can
compare my results with the published results. I just want to make it clear
that where I am going wrong.
Also, I am sorry to all members of mailing list for asking the same problem
again and again.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the Ifeffit