Dear fellows, I am working with feff 8.2 trying to simulate Au L3 XANES and in every intent I get an xmu with a strong discontinuity near the infection point. Looking for the origin of this feature I find that is present in xmu0 and in the chi signal. Depending of the value of the Fermi level correction in the EXCHANGE card the discontinuity changes but I never get it disappears. Does anyone have a solution to this problem? I send one of the feff.inp files that I used. Thank you very much. Lisandro TITLE Au Bulk L3 HOLE 4 0 * Au L3 edge (11919.0 eV), second number is S0^2 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 1 1 1 1 3 EXCHANGE 0 1.0 0.0 NOHOLE *** Radius of small cluster for *** self-consistency calculation *** A sphere including 2 shells is *** a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 5.8 0 *AFOLP 1 *** Upper limit of XANES calculation. *** This *must* be uncommented to *** make Feff calculate full multiple *** scattering rather than a path expansion UNFREEZEF * kmax [ delta_k delta_e ] XANES 5.0 0.05 0.05 *** Radius of cluster for Full Multiple *** Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 6.5 0 RPATH 6.5 NLEG 3 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -20 20 0.5 *** for EXAFS: uncomment the EXAFS card POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 79 Au 3 3 0.01 1 79 Au_2 3 3 1 2 79 Au_3 3 3 1 3 79 Au_4 3 3 1 ATOMS * this list contains 887 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 Au1 0.00000 2.04000 2.04000 0.00000 1 Au1_1 2.88500 -2.04000 2.04000 0.00000 1 Au1_1 2.88500 2.04000 -2.04000 0.00000 1 Au1_1 2.88500 -2.04000 -2.04000 0.00000 1 Au1_1 2.88500 2.04000 0.00000 2.04000 1 Au1_1 2.88500 -2.04000 0.00000 2.04000 1 Au1_1 2.88500 0.00000 2.04000 2.04000 1 Au1_1 2.88500 0.00000 -2.04000 2.04000 1 Au1_1 2.88500 2.04000 0.00000 -2.04000 1 Au1_1 2.88500 -2.04000 0.00000 -2.04000 1 Au1_1 2.88500 0.00000 2.04000 -2.04000 1 Au1_1 2.88500 0.00000 -2.04000 -2.04000 1 Au1_1 2.88500 4.08000 0.00000 0.00000 2 Au1_2 4.08000 -4.08000 0.00000 0.00000 2 Au1_2 4.08000 0.00000 4.08000 0.00000 2 Au1_2 4.08000 0.00000 -4.08000 0.00000 2 Au1_2 4.08000 0.00000 0.00000 4.08000 2 Au1_2 4.08000 0.00000 0.00000 -4.08000 2 Au1_2 4.08000 4.08000 2.04000 2.04000 3 Au1_3 4.99696 -4.08000 2.04000 2.04000 3 Au1_3 4.99696 2.04000 4.08000 2.04000 3 Au1_3 4.99696 -2.04000 4.08000 2.04000 3 Au1_3 4.99696 4.08000 -2.04000 2.04000 3 Au1_3 4.99696 -4.08000 -2.04000 2.04000 3 Au1_3 4.99696 2.04000 -4.08000 2.04000 3 Au1_3 4.99696 -2.04000 -4.08000 2.04000 3 Au1_3 4.99696 2.04000 2.04000 4.08000 3 Au1_3 4.99696 -2.04000 2.04000 4.08000 3 Au1_3 4.99696 2.04000 -2.04000 4.08000 3 Au1_3 4.99696 -2.04000 -2.04000 4.08000 3 Au1_3 4.99696 4.08000 2.04000 -2.04000 3 Au1_3 4.99696 -4.08000 2.04000 -2.04000 3 Au1_3 4.99696 2.04000 4.08000 -2.04000 3 Au1_3 4.99696 -- Lisandro Giovanetti