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
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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 Hi Riti, On Mon, May 23, 2016 at 1:50 PM, Ritimukta Sarangi 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