Hello 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@jilau1.colorado.edu Date: Wed, 2 Mar 2011 15:31:35 -0700 To: ifeffit@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,
Zin _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit