Hi Enyuan,
You can define the folp options separately for each unique potential, i.e.,
FOLP 0 1.0
FOLP 1 0.8
FOLP 2 1.2
Will give you touching muffin tins for the 0 potential (absorber),
and an overlap of 0.8 and 1.2 for the atoms with potential types 1 and 2
respectively. Note that the 0 potential will have not necessarily have
"touching" muffin tin, since the 2 potential is larger than touching and
could overlap the 0 potential. The third number gives the ratio of the
muffin tin size to the touching muffin tin size that the cod would use if
all FOLP radii were set to 1.0.
Cheers,
Josh Kas
Cheers,
Josh Kas
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than "Re: Contents of Ifeffit digest..." Today's Topics: 1. FOLP card (Enyuan Hu) ---------------------------------------------------------------------- Message: 1
Date: Sat, 24 Nov 2012 08:55:58 -0500
From: Enyuan Hu Dear all, I'm trying to see the impact of using FOLP card on my simulation results in
Feff9. As far as I understand it, FOLP is defining the overlapping of
muffin-tin radii. The first parameter defines the the position where this
card will be used (expressed as potential type), right? so should I do the
simulation for all potentials, that is going from 0 to the last number in
my potential list, or I just do it for some specific positions (potential
types)? thanks. Enyuan
participants (1)
-
Joshua Kas