[Ifeffit] FEFF6L input keyword question
YOON Zin Seok
ziyo3998 at jilau1.colorado.edu
Wed Mar 2 16:31:35 CST 2011
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...
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