[Ifeffit] Question about H scattering
Matt Newville
newville at cars.uchicago.edu
Mon May 23 15:44:20 CDT 2016
Hi Riti,
On Mon, May 23, 2016 at 1:50 PM, Ritimukta Sarangi <ritimukta at gmail.com>
wrote:
> Hi Matt,
> I have a question about FEFF and I hope you can shed some light on it.
> Several references point to the high muffin tin radius of H (0.77) in FEFF
> and say that it should be closer to 0.2. Is there a way of changing the MT
> radius of H in FEFF?
> Thank you,
> -Riti
I'm CCing this to the Ifeffit mailing list, because there are probably many
people with more experience with this than me.
I believe there is not a simple way to set the muffin tin radius for H or
other atoms. But, I think you can tweak this with the "FOLP" setting
(usually a number between 1 and 1.25 or so, representing the amount of
overlap between atoms).
My understanding is that Feff 9 handles hydrogen better than earlier
versions, but I don't run very many calculations with H in the structures.
Hopefully someone who does will share some insight.
--Matt
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