[Ifeffit] Question about H scattering

[Ritimukta Sarangi]

Thank you Josh.

> On May 24, 2016, at 10:25 AM, Joshua Kas <joshua.j.kas at gmail.com> 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  
> 
> 
> On Tue, May 24, 2016 at 10:00 AM, <ifeffit-request at millenia.cars.aps.anl.gov <mailto:ifeffit-request at millenia.cars.aps.anl.gov>> wrote:
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> Today's Topics:
> 
>    1. Re: Question about H scattering (Matt Newville)
> 
> 
> ----------------------------------------------------------------------
> 
> Message: 1
> Date: Mon, 23 May 2016 15:44:20 -0500
> From: Matt Newville <newville at cars.uchicago.edu <mailto:newville at cars.uchicago.edu>>
> To: Ritimukta Sarangi <ritimukta at gmail.com <mailto:ritimukta at gmail.com>>, XAFS Analysis using
>         Ifeffit <ifeffit at millenia.cars.aps.anl.gov <mailto: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 <mailto: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 <mailto: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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