[Ifeffit] FOLP card

[Joshua Kas]

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


On Sat, Nov 24, 2012 at 10:00 AM, <ifeffit-request at millenia.cars.aps.anl.gov
> wrote:

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> Message: 1
> Date: Sat, 24 Nov 2012 08:55:58 -0500
> From: Enyuan Hu <bearcharge at gmail.com>
> To: ifeffit <ifeffit at millenia.cars.aps.anl.gov>
> Subject: [Ifeffit] FOLP card
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> 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
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