[Ifeffit] [HOWTO] Ifeffit f1f2() function

[Bruce Ravel]

On Monday 09 January 2006 09:42, Mauro Rovezzi wrote:
> Hi to all,
>
> Is it correct to use as energy convolution width (in the f1f2 Ifeffit
> function) the natural widths of atomic levels tabulated by Krause & Oliver
> (J. Phys. Chem. Ref. Data, Vol. 8, No. 2, 1979)?

That's what hephaestus does if you do not specify some other width.  It
doesn't seem to be documented correctly in the ifeffit reference manual, but
if the width argument to f1f2() is given as a negative number smaller than
-0.1, the tabulated natual width is used.  That is, 

   f1f2(energy=my.energy, z=29, width=-1)

will give you f1 and f2 over some energy range for copper using the natural
line width.

HTH,
B

-- 
 Bruce Ravel  ---------------------------------------------- bravel at anl.gov

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