Hi Julian,
On Tue, Apr 10, 2018 at 1:30 PM, Julian Ehwald <jehw...@gmail.com> wrote: > Dear all, > > > > I have a very general question about the phase shift. I tried to fit a > rather noisy sample of Li2IrO3, where I get a first main peak around 1 > angstroem, according to FEFF calculation there should be something at 1.9 > and not any closer. This phase shift seems a bit too big to be true, is > there something like an upper bound for a reasonable phase shift? > > > > Best, Julian > It's a little hard for me to tell what you mean. Are you saying that Feff predicts the peak of |chi(R)| to be at 1.9 Ang, or that the first shell distance should be 1.9 Ang? Phase-shifts for single-scattering peaks typically cause the peak of |chi(R)| to be ~0.5 Ang below the near-neighbor distance. That can vary some, but I would be surprised for it to be as big as 1 Ang. It might be useful to post the data. --Matt
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