[Ifeffit] Question about H scattering

[Matt Newville]

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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