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 <j...@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 <hzhang...@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, h...@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$ >> >
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