[Ifeffit] FEFF10 simulation of Pt alloy

[Joshua Kas]

You also want to use COREHOLE None.
If the white line is still a bit low, you can shift the fermi level back by
about an eV or so:
CORRECTIONS 1.0 0.0
Cheers,
Josh

On Mon, Jan 16, 2023 at 10:38 AM John J Rehr <jjr at uw.edu> wrote:

> 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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