[Ifeffit] xanes pyrite

[s440697 at stud.uni-goettingen.de]

Hello,

i have problems with feff-xanes calculations related to pyrite. I try to
get the k-edge of sulfur (as absorber) in FeS2. I get the edge at ~2472 eV
and i think this is wrong because i get the same energy with gypsum and i
think there should be an energyshift related to 2472 eV. My proceeding is
as follows:

calculate the atomic positions with the asymetric unit from the
http://rruff.geo.arizona.edu/AMS/amcsd.php database (Pyrite spacegroup
Pa3)
respectively http://rruff.geo.arizona.edu/AMS/xtal_data/CIFfiles/00596.cif
with "powdercell 2.4"

feffrun with the feff.inp-file like in the attachment
(thanks to Josh Kas for his feff-hints)

I started the feff-run on the one hand with 12 atoms (unitcell) and on the
other hand with 22 atoms (14x Fe and 8x S in the cube)

After this i plotted from xmu.dat the absorbtion mu (column 4) as a
function of the energy (column 1). The result is in the attachment too.

I don't know why i get everytime the Sulfur-k-edge at the same position
(for pyrite or gypsum) respectively without energyshift related to 2472
eV.

many thanks for your help :-)
Ciao,
Eckhard
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