[Ifeffit] FOLP - Card

[s440697 at stud.uni-goettingen.de]

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 at stud.uni-goettingen.de
+49 (0)551-39-14441
Raum: E0.104
Institut für Röntgenphysik
Friedrich-Hund-Platz 1
37077 Göttingen
Germany
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