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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>
Content-Type: text/plain; charset="utf-8"

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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End of Ifeffit Digest, Vol 159, Issue 12
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