[Ifeffit] Attempted XANES calc using FEFF8.1 - what's wrong?

[John J. Rehr]

Hi Marcus,

   In general I would use slightly larger  basis set than you do,
i.e.. use lmax =2 for O and C, also increase the cluster size.
If you look at the pDOS, you will see pretty good agreement between
the *shape* of K-shell expt (xmu.dat cols 2 and 4) which probes l=1.
The main problems, as I see it, is that the *amplitudes* of the 1st two
peaks are inverted with FEFF8 (the 1st peak should be higher,2nd peak
should be lower) and also that there is too much loss.

  Cheers,
  John


On Fri, 11 Aug 2006, Matthew Marcus wrote:

> I tried the XANES calculation on FEFF8.10 with calcite at the Ca K-edge as 
> the object.  I had just taken some data on this
> compound, and I wanted to see how it compares.  The attached shows that it 
> doesn't compare all that well.  I've also attached the
> feff.inp file I used, which was made by ATOMS using coordinates from the 
> atoms.inp database.  I used default parameters
> and read the result from the xmu.dat file.  The energy cal on the 
> experimental data was done using the Sb L3-edge assumed at 4132.2eV,
> since 3um foils of Ca metal are a little hard to handle :-).   Next stop, I 
> suppose, is FDMNES, which I recently downloaded.
>   mam