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