[Ifeffit] FEFF6L input keyword question
eunsuk1986 at hotmail.com
Thu Mar 3 15:25:29 CST 2011
I think that you want to calculate XANES. Feff6 donsn't offer XANES calculation.
Bruce Ravel's talking is right and you have to change Feff6 to Feff8 or 9.
Debye Temperature can be calculated by sigma^2 obtained from EXAFS. But you have to make fitting program code using Debye Temperature equation
and measure your data in temperature dependence.
> From: ziyo3998 at jilau1.colorado.edu
> Date: Wed, 2 Mar 2011 15:31:35 -0700
> To: ifeffit at millenia.cars.aps.anl.gov
> Subject: [Ifeffit] FEFF6L input keyword question
> Dear FEFF users,
> Hi, I am a beginner of FEFF6L. Usually depending on the manual provided by
> web site, I am managing to calculate spectrum, and there are too many
> difficulties...I would like to be advised from you, senior members.
> I have three questions.
> (1) I would like to control the temperature. In the manual, I see
> DEBYE 190 315 (Calculate Debye-Waller factors for Cu at 190 K??).
> Can I change the temperature simply by modifying the number "190"? Can I
> find a reference paper for this?
> (2) Where can I find Debye-Waller factors in the output files?
> (3) How can I change the ionic state? I would like to compare the output
> file, chi dat., between SF6 and SF6+ molecules.
> I hope I could have answers for my questions...
> Best wishes,
> Ifeffit mailing list
> Ifeffit at millenia.cars.aps.anl.gov
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