Hi Pawel,
On Fri, Jul 29, 2011 at 7:13 AM, Pawel Zajdel
Matt,
Thanks for the explanation. In this case, next two questions.
1. Is there a way to say it was rejected other than re-running feff with CRITERIA 0 0? I expected it to show in Feff.run file with "neglected" flag. My "default" Feff.run file says " Curved wave chi amplitude ratio 4.00% Discard feff.dat for paths with cw ratio < 2.67%" and the "neglected" flag is present for those with <2.67%.
Well, you don't need to run all the Feff modules, but it would probably take more time to edit the input file than to run the program to select the modules.
2. Also there is still one path left (all paths No# 10 Se-Zn-Se) with cw ratio 2.83, which passes the <2.67 criterion but is weaker than the two paths that are rejected before it with amps 3.952 and 3.999.
In other words - when using "default" generated feff.inp, which paths in Feff.run are reported as neglected and which are not reported at all?
As you've probably read in the Feff documentation, Feff has a couple of filters that it uses: one fast and less accurate to eliminate really unimportant scattering paths to make the path-finding mechanism more efficient, and one slightly more accurate one to decide later which paths to calculate the EXAFS for. At this point, both of these optimizations seems less-than-critical, and just turning them off completely (CRITERIA 0 0) is not so bad, especially for moderately ordered systems like your crystal structure. --Matt