Re: [Ifeffit] Emission spectra of Cobalt
Hi Timna,
The energy arguments for the XES in FEFF84 are energies of the valence
electron relative to vacuum, so emin should be a negative number.
Try
XES -20 0 0.3
This should capture at least some of the XES. You can play with emin to get
the range right. Note that the number of energy points in FEFF84 is fixed,
and if you specify a small energy step (the third parameter) you will not
achieve the full range that you specify.
Cheers,
Josh Kas
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than "Re: Contents of Ifeffit digest..." Today's Topics: 1. Emission spectra of Cobalt (Timna-Josua Kuehn) ---------------------------------------------------------------------- Message: 1
Date: Mon, 12 Apr 2010 12:47:11 +0200
From: "Timna-Josua Kuehn" Dear all, I am trying to simulate Cobalt Kbeta emission spectra. Actually I just
exchanged the XANES card with XES, as is explained and set emin = 7700 eV
and
emax = 7800 eV with estep = 100 to calculate the whole Co Kbeta line at
7649.43 eV.
But I do not find a file that contains the emission data. I thankful for
each
helpful advice. Best regards Timna Timna-Josua Kuehn (PhD student)
Synchrotron Radiation Group
Institute of Physics
University of Bonn
Germany ------------------------------ _______________________________________________
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Hi Timna, Hi Joshua,
thanks for this explanation of the XES command. I was not aware of it. However, I can not find the data file of the XES simulation yet, although no error is reportet!
The xes data should be in the xmu.dat file, with the same format as XAS, so the columns are ... (photon-energy) (photoelectron-energy) (EXAFS k) (XES) (Atomic background) (XES - background, i.e. chi) . . . If you don't see the xmu.dat file, please send your feff.inp file since there may be something wrong in the input file or a bug in the code. Cheers, Josh There is some file called "xsect.dat", where something
about "em" is written, but there are no XES spectra in it. Does one have to process this file's data or even some more files?
Regards
Timna-Josua Kuehn
Date: Mon, 12 Apr 2010 11:19:17 -0700 From: Joshua Kas
Hi Timna, The energy arguments for the XES in FEFF84 are energies of the valence electron relative to vacuum, so emin should be a negative number. Try XES -20 0 0.3 This should capture at least some of the XES. You can play with emin to get the range right. Note that the number of energy points in FEFF84 is fixed, and if you specify a small energy step (the third parameter) you will not achieve the full range that you specify. Cheers, Josh Kas
Date: Mon, 12 Apr 2010 12:47:11 +0200 From: "Timna-Josua Kuehn"
Dear all,
I am trying to simulate Cobalt Kbeta emission spectra. Actually I just exchanged the XANES card with XES, as is explained and set emin = 7700 eV and emax = 7800 eV with estep = 100 to calculate the whole Co Kbeta line at 7649.43 eV. But I do not find a file that contains the emission data. I am thankful for each helpful advice.
Best regards
Timna
Timna-Josua Kuehn (PhD student) Synchrotron Radiation Group Institute of Physics University of Bonn Germany
participants (1)
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Joshua Kas