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@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
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-email/email-tags/ 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
https://urldefense.com/v3/__http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit__;!!K-Hz7m0Vt54!hduU5Acoan0lXNpdQqlAuJGWhsM__CPIw80vfDY3tOq4K5CosZnNvO52MHJRMzp7Fr_0Q9yQBz7ppg$
Unsubscribe: https://urldefense.com/v3/__http://millenia.cars.aps.anl.gov/mailman/options/ifeffit__;!!K-Hz7m0Vt54!hduU5Acoan0lXNpdQqlAuJGWhsM__CPIw80vfDY3tOq4K5CosZnNvO52MHJRMzp7Fr_0Q9zK_5SLtg$