On Friday 28 May 2004 12:12 pm, Matt Newville wrote: MN> Feff6L does not calculate chi.dat because, as far as I can MN> tell, chi.dat has no use. With Ifeffit, the sum over paths MN> is "trivial" (in the physicists sense of "not impossible"). MN> With Artemis, it's actually easy. It's better to do this MN> step with Ifeffit/Artemis because you can use any number of MN> paths you want (as for a spline() standard), add paths from MN> different runs of Feff, put in sigma2 terms, etc, and get the MN> outputs in any format, not the strange format of chi.dat. MN> MN> Did you need it for something? If so, I'd rather link feff6l MN> with libifeffit and use Ifeffit's sum of path to reduce code MN> with repeated functionality. That's sensible. My immediate concern was that Stefano had read the feff document and figured that chi.dat would be written because it said so in the doc. It did occur to me to advise him to use Artemis to sum up the paths but I got curious about the thing in feff. I too would also advise people to use Artemis for this purpose, as Matt explains. Now I just need to figure out the solution to the Mac-only bug that Stefano first pointed. Man! That Stefano is a trouble-maker! ;-) B -- Bruce Ravel ----------------------------------- ravel@phys.washington.edu Code 6134, Building 3, Room 405 Naval Research Laboratory phone: (1) 202 767 2268 Washington DC 20375, USA fax: (1) 202 767 4642 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/