Hi, Here's a feff6 curiosity. Take this atoms.inp file: title = TiN space = 225 a = 4.24173 b = 4.24173 c = 4.24173 core = Ti edge = K rmax = 7.0 atoms ! elem x y z Ti 0.00000 0.00000 0.00000 N 0.50000 0.50000 0.50000 Run atoms, then run feff6l (the one that comes with Ifeffit, it's the only version I've tried this with). Feff ends with this error message: Eliminating path degeneracies... Plane wave chi amplitude filter 2.50% np, np1x= 12001 12000 Fatal Error: at PATHSD: np > np1x This message comes from pathsd.f, but I don't understand either the message or the part of the code it comes from. Does anyone else have a hint as to the problem? One more datum. If you reduce rmax to 6.7 in the atoms.inp file, the problme persists. If you make rmax 6.6, feff6l is happy. Thanks, B -- Bruce Ravel ----------------------------------- bravel@anl.gov -or- ravel@phys.washington.edu Environmental Research Division, Building 203, Room E-165 Argonne National Laboratory phone: (1) 630 252 5033 Argonne IL 60439, USA fax: (1) 630 252 9793 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/