I'm trying to simulate EXAFS on a nanoparticle of hydrogen-terminated TiO2, whose atomic coordinates were given to me by a theorist. For that, I need to average over all Ti atoms, which seems to me is what the CFAVERAGE card is for. I tried using that per the attached feff.inp file with Jfeff and it doesn't work in the following ways: 1. If I define Ti as ipot 0, then FEFF complains that there is more than one absorbing atom. Isn't that the point of CFAVERAGE? 2. If I don't do that, and I enter the edit window of jfeff, I find that jfeff takes it upon itself to change my ipot statements so that Ti is 0, without changing the listing in the ATOMS cards. This is clearly wrong, so I change it back and hit File->Save. 3. Once I get past all that it runs, but I don't get any xmu.dat or other file usable by the plot tool. 4. It runs so quickly that it's obvious it's just computing the EXAFS from one atom, and I don't even know which atom it is, or whether it's even a Ti atom. It's true that the manual states that CFAVERAGE is "unreliable". I suppose that's correct in the sense that "not working at all" counts as "unreliable". Am I doing something stupid? Is there a way to do what I want to do without having to write a scripting program to do it manually? Does CFAVERAGE work better (at all) under earlier versions of FEFF? I was hoping not to have to develop software to perform a task which others have already done. mam