[Ifeffit] spinel XANES calculation by Feff

[jjr at u.washington.edu]

Hi Enyuan,

  Please send us your feff.inp and a ascii copy of the expt data so we can try to reproduce
your results and see more precisely what the problem is. We also need to know what version of
FEFF you are using.

  Sincerely
  John
  PI FEFF Project

On Sat, 10 Nov 2012, Enyuan Hu wrote:

> Dear all,
> I was wondering if anyone had experience in calculating XANES spectra using Feff for the spinel system. The material I was trying to investigate was ZnFe2O4.
> There were reports in literature that gave satisfying simulation results by Feff so I tried to follow. The feature peaks' positions from my simulation is
> generally right, but the intensity is definitely wrong. So I guess either someone can give me some suggestion about the getting the intensity right or share
> with me about his or her spinel XANES calculation experience. My background is mainly in chemistry and material science with general ideas about electronic
> structure. Any comment or suggestion will be greatly appreciated. Thanks!
> 
> Enyuan
> 
>