Re: [Ifeffit] FEFF10 simulation of Pt alloy

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 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 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 ZjQcmQRYFpfptBannerStart This Message Is From an Untrusted Sender You have not previously corresponded with this sender. See https://itconnect.uw.edu/guides-by-topic/email-calendaring/protecting-your-e... for additional information.

Contact the UW-IT Service Center, help@uw.edu 206.221.5000, for assistance.

ZjQcmQRYFpfptBannerEnd 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 _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov

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