OK, I used the default settings. I'm trying FDMNES now and it seems to do
better with default settings, but it's very slow,
even in 'Green' (multiple-scattering) mode. That's with a 6A cluster for
comparison.
I think there are more serious disagreements than just the amplitudes of two
peaks:
1. The pre-edge features are missing in FEFF (and FDMNES).
2. The big second feature that's split in experimental data isn't in
simulation.
mam
----- Original Message -----
From: "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
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