[Ifeffit] Correction to radial distance

[Bruce Ravel]

Francisco,

The feffNNNN.dat file tells you the interatomic distance used in the
file in the header right below the line of dashes.

Feff explains the contents of the feffNNNN.dat files here:

   http://leonardo.phys.washington.edu/feff/wiki/index.php?title=FEFF_Variables

and here:

   http://leonardo.phys.washington.edu/feff/wiki/index.php?title=FEFF_Output_files#Main_output_data


Ifeffit explains its Fourier transforms here:

   http://cars.uchicago.edu/~ifeffit/refman/node77.html

Chapter 6 of this document explains how Ifeffit constructs the chi(k)
function from the feffNNNN.dat file, following the explanation in the
Feff document:

   http://cars.uchicago.edu/~newville/feffit/feffit.pdf


Artemis' plotting of phase corrected plots is explained here:

   http://bruceravel.github.io/demeter/artug/path/plot.html#phasecorrectedplots

In truth, you're question was readily answered with Google and some
patience.  We're happy to answer questions here on the mailing list,
but it is quite clear that you didn't try very hard to solve your own
problem.

B




On Thursday, May 23, 2013 06:15:09 PM Francisco Garcia wrote:
> Dear all,
> 
> Can an experienced user kindly explain how to obtain the phase shift
> correction to the radial distance corresponding to FFT(chi(k)). From my
> chi(k) computation, I have several feff*.dat files (feff0001.dat,
> feff0002.dat,...............,feff00128.dat) because I have 128 paths. How
> do I use this information and IFEFFIT to compute the shifted spectrum?
> 
> Thank you.


-- 

 Bruce Ravel  ------------------------------------ bravel at bnl.gov

 National Institute of Standards and Technology
 Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2
 Building 535A
 Upton NY, 11973

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