11 Aug
2006
11 Aug
'06
11:33 p.m.
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