[Ifeffit] Ifeffit Digest, Vol 117, Issue 21
Enyuan Hu
bearcharge at gmail.com
Sun Nov 25 13:14:57 CST 2012
Hi Joshua,
Thank you for your answer. So you're saying that we can simultaneously
define FOLP for each potential type in the way you showed, right? Then is
there any rule of thumb on what appropriate numbers should be used, like
what are for anions and what are for cations, what are for ionic bond and
what are for covalent bond? thanks.
best,
Enyuan
On Sun, Nov 25, 2012 at 1:00 PM,
<ifeffit-request at millenia.cars.aps.anl.gov>wrote:
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> Today's Topics:
>
> 1. error function in Athena's peak analysis module (Linda Lim)
> 2. Re: error function in Athena's peak analysis module
> (Chris Patridge)
> 3. Re: FOLP card (Joshua Kas)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Sat, 24 Nov 2012 12:24:08 -0800
> From: Linda Lim <ywllim at stanford.edu>
> To: Ifeffit at millenia.cars.aps.anl.gov
> Subject: [Ifeffit] error function in Athena's peak analysis module
> Message-ID:
> <CALPaxYDOUGa7_NMkLmDS31gnk6MFR9RRp4wda+Ji3=
> xRdHW5hQ at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Hi every one
>
> I am trying to do peak fitting on Athena. Whenever I choose the error
> function and click "fit" the software crashes, but it works fine when I
> choose arctangent.
>
> Just wondering if anyone encounter the same issue too, and whether I'm
> missing something during the fitting process. Thanks!
>
> Regards
> Linda
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> Message: 2
> Date: Sat, 24 Nov 2012 15:28:18 -0500
> From: Chris Patridge <patridge at buffalo.edu>
> To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
> Subject: Re: [Ifeffit] error function in Athena's peak analysis module
> Message-ID: <A3E12845-325B-4DC7-A818-F646C2D018DC at buffalo.edu>
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>
> Linda,
>
> I don't know if Athena's strongest feature is peak fitting. It has been
> discussed before and it might be better to export the processed data and
> use a more robust fitting program.
>
> buena salud,
>
> Chris Patridge
>
> On Nov 24, 2012, at 3:24 PM, Linda Lim <ywllim at stanford.edu> wrote:
>
> > Hi every one
> >
> > I am trying to do peak fitting on Athena. Whenever I choose the error
> function and click "fit" the software crashes, but it works fine when I
> choose arctangent.
> >
> > Just wondering if anyone encounter the same issue too, and whether I'm
> missing something during the fitting process. Thanks!
> >
> > Regards
> > Linda
> >
> >
> >
> > _______________________________________________
> > Ifeffit mailing list
> > Ifeffit at millenia.cars.aps.anl.gov
> > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
>
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> ------------------------------
>
> Message: 3
> Date: Sat, 24 Nov 2012 19:08:37 -0800
> From: Joshua Kas <joshua.j.kas at gmail.com>
> To: ifeffit at millenia.cars.aps.anl.gov
> Subject: Re: [Ifeffit] FOLP card
> Message-ID:
> <
> CAHuhYRkQ4E1RJk8z44jHpWszskzZjAkTaCfSvU6NHei1k7GrXQ at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> 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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> > or, via email, send a message with subject or body 'help' to
> > ifeffit-request at millenia.cars.aps.anl.gov
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> > than "Re: Contents of Ifeffit digest..."
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> >
> > Today's Topics:
> >
> > 1. FOLP card (Enyuan Hu)
> >
> >
> > ----------------------------------------------------------------------
> >
> > 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
> > Message-ID:
> > <
> > CAJud35MQx-zvbvpPH1zbPitFXaUj9qm8TgoqEWsH9yCnwawRNA at mail.gmail.com>
> > Content-Type: text/plain; charset="iso-8859-1"
> >
> > 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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