Hi, I am performing some XANES simulation with feff. I want to know somethings about an extra shoulder so I am using NLEG card. I have no problem with NLEG = 1 - 3, but NLEG > 3, I found a error: Eliminating path degeneracies... Plane wave chi amplitude filter 2.50% WARNING!! Two non-degenerate paths, hashed to the same hash key!! 0.12036490409027290344E+09 0.12042092980933572352E+09 3 3 npat0, npat iat, ipot0, ipot, ipat0, ipat 1 1 1 2 2 2 0 0 0 0 3 1 1 2 1 ileg, rx0,ry0,rz0, rx1,ry1,rz1 1 0.0000000000E+00 -1.3877787808E-16 1 0.0000000000E+00 0.0000000000E+00 1 1.9402260780E+00 1.9402260780E+00 2 0.0000000000E+00 0.0000000000E+00 2 0.0000000000E+00 0.0000000000E+00 2 0.0000000000E+00 0.0000000000E+00 3 0.0000000000E+00 1.7760854959E+00 3 0.0000000000E+00 0.0000000000E+00 3 1.9402260780E+00 -7.8094518185E-01 hash error that is what I found in output file and the simulation crashed. Is there somehow to solve this and continue the job? Thanks in advanced, euG
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Eugenio Otal