Hi Josh, thanks for your hint. I will test it. Maybe this solves my problem with the strange energy-shift (about 10eV) of the k-edge peak, too (attachment). Only the Ca?-peak at about 2487 eV agrees with the experiment... cheers, Eckhard
Hi Eckhard, Add the following card to your feff.inp file.
FOLP 2 0.8
Our default overlap is not so good for hydrogen, and 0.8 is the recommended value given in the documentation. There is some instability in the calculation of the densities near the nucleus, which in hydrogen, turns out to be comparable to the total density, and gives negative densities. I don't know why folp 0.8 helps, but it does. Cheers, Josh
--------------------------------- Eckhard Bosman e.bosman@stud.uni-goettingen.de +49 (0)551-39-14441 Raum: E0.104 Institut für Röntgenphysik Friedrich-Hund-Platz 1 37077 Göttingen Germany