Hi Gemma,
I am not sure that I have the whole answer for you. I too have had
trouble at times getting feff8 to run with hydrogen atoms in the
cluster. I am CCing my response to the mailing lists for Feff and
Ifeffit in hopes that someone else might have some more wisdom for
you. The feff.inp
Hello Hao:
I took a look at your fits _very_ briefly. Just a couple of things to
note.
The range of chi(k) which you use in the fit is probably a bit large.
You are starting at 2.1 and the data at that point is really not usable.
I would start at 3 or so. On the high end, it seems OK.
The
