[Ifeffit] Question about H scattering

[Joshua Kas]

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


On Tue, May 24, 2016 at 10:00 AM, <ifeffit-request at millenia.cars.aps.anl.gov
> wrote:

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>    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 <newville at cars.uchicago.edu>
> To: Ritimukta Sarangi <ritimukta at gmail.com>, XAFS Analysis using
>         Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
> Subject: Re: [Ifeffit] Question about H scattering
> Message-ID:
>         <CA+7ESbofFBk26OR=8My-tbqkE1qhsj9nagcx5gT0Ho=
> XPMmK9A at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> 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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