[Ifeffit] Re :Fitting result

Shelly Kelly dr.sdkelly at gmail.com
Thu Jan 21 13:02:05 CST 2010

Hi Abhijeet,

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.


On Thu, Jan 21, 2010 at 12:36 PM, Abhijeet Gaur <abhijeetgaur9 at gmail.com> wrote:
>> Hi Abhijeet,
>> I think that there is a problem with you structure for Cu2O.  Each Cu
>> atoms must be coordinated by more than just two O atoms in the first
>> shell.
>> Shelly
>> Hi Madam,
> Is there any problem with the theoretical structure that I generated in
> Artemis or my experimental data???, I am not getting it.
> Abhijeet
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