[Ifeffit] FEFF10 simulation of Pt alloy

[John J Rehr]

Hi Harry,

  If you're calculating HERFD with FEFF, you have  to suppress the
core-hole broadening, which will reduce the white line intensity.
This can be done by using  a negative value of  vi0 in the EXCHANGE card.
You can find the default value of the width in the header
files to xmu.dat.

  If you have problems doing that, please send us your feff.inp and a
comparison  with the expt data and we can troubleshoot.

  With best wishes,
   John

On Mon, Jan 16, 2023 at 3:45 AM Andy Zhang <hzhangcat at gmail.com> wrote:

> Dear all, I tried to use FEFF10 to simulate the XANES of Pt alloy (Pt L3
> edge), and the simulation results fit the XANES collected using TFY mode.
> However, the white line intensity of the simulated XANES is much lower than
> the experiential spectra
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> Dear all,
>
> I tried to use FEFF10 to simulate the XANES of Pt alloy (Pt L3 edge), and
> the simulation results fit the XANES collected using TFY mode. However, the
> white line intensity of the simulated XANES is much lower than the
> experiential spectra collected using HERFD mode.
>
> I wonder if there is way to fit the HERFD XANES results through simulation
> (in other words, to increase the white line intensity of the simulated
> XANES).
>
> Thanks a lot in advance!
>
> Best,
> Harry
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