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
On Tue, May 24, 2016 at 10:00 AM,
mailto:ifeffit-request@millenia.cars.aps.anl.gov> wrote: Send Ifeffit mailing list submissions to ifeffit@millenia.cars.aps.anl.gov mailto:ifeffit@millenia.cars.aps.anl.gov To subscribe or unsubscribe via the World Wide Web, visit http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit or, via email, send a message with subject or body 'help' to ifeffit-request@millenia.cars.aps.anl.gov mailto:ifeffit-request@millenia.cars.aps.anl.gov
You can reach the person managing the list at ifeffit-owner@millenia.cars.aps.anl.gov mailto:ifeffit-owner@millenia.cars.aps.anl.gov
When replying, please edit your Subject line so it is more specific than "Re: Contents of Ifeffit digest..."
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
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