On May 24, 2016, at 10:25 AM, Joshua Kas <joshua.j.kas@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 useFOLP 1 0.8to reduce the muffin tin radius of hydrogen.FOLP 1 1.0will have touching muffin tin potentials.JoshOn Tue, May 24, 2016 at 10:00 AM, <ifeffit-request@millenia.cars.aps.anl.gov> wrote:Send Ifeffit mailing list submissions to
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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 <newville@cars.uchicago.edu>
To: Ritimukta Sarangi <ritimukta@gmail.com>, XAFS Analysis using
Ifeffit <ifeffit@millenia.cars.aps.anl.gov>
Subject: Re: [Ifeffit] Question about H scattering
Message-ID:
<CA+7ESbofFBk26OR=8My-tbqkE1qhsj9nagcx5gT0Ho=XPMmK9A@mail.gmail.com>
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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
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