Thank you Josh. > On May 24, 2016, at 10:25 AM, Joshua Kas <joshua.j....@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-requ...@millenia.cars.aps.anl.gov > <mailto:ifeffit-requ...@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-requ...@millenia.cars.aps.anl.gov > <mailto:ifeffit-requ...@millenia.cars.aps.anl.gov> > > You can reach the person managing the list at > ifeffit-ow...@millenia.cars.aps.anl.gov > <mailto:ifeffit-ow...@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 <newvi...@cars.uchicago.edu > <mailto:newvi...@cars.uchicago.edu>> > To: Ritimukta Sarangi <ritimu...@gmail.com <mailto:ritimu...@gmail.com>>, > XAFS Analysis using > Ifeffit <ifeffit@millenia.cars.aps.anl.gov > <mailto:ifeffit@millenia.cars.aps.anl.gov>> > Subject: Re: [Ifeffit] Question about H scattering > Message-ID: > <CA+7ESbofFBk26OR=8My-tbqkE1qhsj9nagcx5gT0Ho=xpmm...@mail.gmail.com > <mailto:xpmm...@mail.gmail.com>> > Content-Type: text/plain; charset="utf-8" > > Hi Riti, > > > On Mon, May 23, 2016 at 1:50 PM, Ritimukta Sarangi <ritimu...@gmail.com > <mailto:ritimu...@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 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20160523/b20d862b/attachment-0001.html > > <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20160523/b20d862b/attachment-0001.html>> > > ------------------------------ > > Subject: Digest Footer > > _______________________________________________ > Ifeffit mailing list > Ifeffit@millenia.cars.aps.anl.gov <mailto:Ifeffit@millenia.cars.aps.anl.gov> > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > <http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit> > Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit > <http://millenia.cars.aps.anl.gov/mailman/options/ifeffit> > > > ------------------------------ > > End of Ifeffit Digest, Vol 159, Issue 12 > **************************************** > > _______________________________________________ > Ifeffit mailing list > Ifeffit@millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit
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