Hi Riti,

On Mon, May 23, 2016 at 1:50 PM, Ritimukta Sarangi <ritimukta@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