[Ifeffit] phase shifts

Stefano Ciurli stefano.ciurli at unibo.it
Wed Dec 14 10:38:07 CST 2005


yet another one... sorry today is my day...

With Athena it appears that I can simply (maybe too simply) click on 
a button and plot the phase shifted spectrum in R-space. How can I 
try to do the same using IFEFFIT from the command line? In practice, 
using IFEFFIT we can plot the fitted spectrum and the FT'ed 
experimental spectrum, but the plot does not consider the phase 
shift. We need to extract the phase shift in oder to translate the 
plot to show the phase shifted spectrum. How can we do that? What is 
the parameter in IFEFFIT that allows one - as in Athena - to add a 
constant number and shift the plot?


PS: needless to say that we are learning...

Stefano Ciurli
Professor of Chemistry
Laboratory of Bioinorganic Chemistry
Department of Agro-Environmental Science and Technology
University of Bologna
Viale Giuseppe Fanin, 40
I-40127 Bologna
Phone:	+39-051-209-6204
Fax:	+39-051-209-6203

"Fatti non foste a viver come bruti,
ma per seguir virtute e canoscenza"
Dante Alighieri - Inferno - Canto XXVI

"Ihr seid bestimmt, nicht Tieren gleich zu leben,
Nein, Tugend zu erringen und Erkenntnis"
"Ye were not form'd to live the life of brutes,
But virtue to pursue and knowledge high"

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