Thank you Josh.

On May 24, 2016, at 10:25 AM, Joshua Kas wrote:

Hi Riti, You can change the muffin-tin radius using the FOLP card, which is available in FEFF6 as well as later versions. For example, if the H atoms have the potential index 1, then use

FOLP 1 0.8

to reduce the muffin tin radius of hydrogen.

FOLP 1 1.0

will have touching muffin tin potentials.

Josh

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Today's Topics:

1. Re: Question about H scattering (Matt Newville)

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Message: 1 Date: Mon, 23 May 2016 15:44:20 -0500 From: Matt Newville mailto:newville@cars.uchicago.edu> To: Ritimukta Sarangi mailto:ritimukta@gmail.com>, XAFS Analysis using Ifeffit mailto:ifeffit@millenia.cars.aps.anl.gov> Subject: Re: [Ifeffit] Question about H scattering Message-ID: mailto:XPMmK9A@mail.gmail.com> Content-Type: text/plain; charset="utf-8"

Hi Riti,

On Mon, May 23, 2016 at 1:50 PM, Ritimukta Sarangi mailto: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