Matt,
Feff6L does not calculate chi.dat because, as far as I can tell, chi.dat has no use. With Ifeffit, the sum over paths is "trivial" (in the physicists sense of "not impossible"). With Artemis, it's actually easy.
yes, that is what I was forced to figure out myself by the absence of any chi.dat file after the feff6 run, but unfortunately the other problem with Artemis popped up...
It's better to do this step with Ifeffit/Artemis because you can use any number of paths you want (as for a spline() standard), add paths from different runs of Feff, put in sigma2 terms, etc, and get the outputs in any format, not the strange format of chi.dat.
I agree fully. I also think that, for the background standard, I could use only the first main path, right?
Did you need it for something? If so, I'd rather link feff6l with libifeffit and use Ifeffit's sum of path to reduce code with repeated functionality.
well... mmm.. not sure I have the tools to follow you on these lines. But will wait for Bruce to produce a fixed tarball (as promised in one of his later messages) for Artemis and generate a .dat spectrum with that. Stefano -- ____________________________________________ Stefano Ciurli Professor of Chemistry Department of Agro-Environmental Science and Technology University of Bologna Viale Giuseppe Fanin, 40 I-40127 Bologna Italy Phone: +39-051-209-6204 Fax: +39-051-209-6203 "Fatti non foste a viver come bruti, ma per seguir virtute e canoscenza" Dante Alighieri - Inferno - Canto XXVI