[Ifeffit] Question about using a proper model
pshejwalkar2004 at gmail.com
Mon Oct 27 20:57:51 CDT 2014
Dear Matt thank you very much for the comments. I will try to change the E0
value in athena accordingly. It appeared to me from the lecture notes that
we need to do some saving file in artemis and then opening it in athena or
something like that. but may be I read it all wrong.
On Tue, Oct 28, 2014 at 10:29 AM, Matt Newville <newville at cars.uchicago.edu>
> On Mon, Oct 27, 2014 at 7:57 PM, pushkar shejwalkar
> <pshejwalkar2004 at gmail.com> wrote:
> > Dear Matt,
> > Thank you very much for your reply. Yes it generates list of
> > cordinates. I am wondering if its ok to use such information. The reason
> > that while converting the XYZ file into .inp file, the format is
> > and hence I am simply typing the coordinates into it, however I am not
> > as to should I change nleg values, Rmax values and other mphase mfeff
> > and all. Is it same for all the program? just changing the coordinates is
> > enough?
> Please understand that we only know as much about what you are trying
> to as you actually tell us.
> While we can give you advice, we cannot actually solve your problems for
> I think that what you are trying to do is create a feff.inp file from
> atomic coordinates generated by some other program called Spartan
> (coincidentally, Greek-themed!). A feff.inp has several parts to it,
> one being a list of X, Y, Z, IPOT, where X, Y, Z are atomic
> coordinated (to be clear -- in Angstroms) and IPOT is an integer index
> of one of the Potentials listed elsewhere in the file. There must be
> between 2 and 7 IPOTs, number sequentially starting with 0. There is
> exactly 1 IPOT '0' -- this is the absorbing atom. Each scattering
> element must have its own IPOT (including any other elements that are
> the same Z as the absorber).
> Starting with an existing feff.inp file and modifying the list of
> atomic coordinates and, if necessary, the list of potentials, is
> highly recommended. It's not that hard.
> > About lower E0 value, I read in Shelly's paper that mostly ppl do not
> report E0 value
> People do report E0.
> > and if they and if it is >10 then there may be problem with
> > modelling or so.
> An E0 shift > 10 (or < -10) is a warning that something may not be
> right. It's not necessarily wrong, but should cause you to pause and
> try to understand such a large discrepancy between what Feff thought
> E0 should be and what the maximum of the first derivative is.
> > one of the method to reduce such chances of high E0 is by
> > properly aligning spectra in athena. She mention in this a method to use
> > first artemis for getting first shell fitting using E0=0 and then coming
> > back to the athena and using this file as reference. But I am not sure
> > to open artemis file in athena because if I open .fpj file in athena it
> > doesnt recognise and says that the format is not readable if you continue
> > then athena shutdown. In artemis I cannot save file as .prj. is there a
> > around? OR IT IS JUST THAT I AM DOING IT ALL WRONG?
> Just change E0 in Athena, perhaps copying a Group first, and use that
> chi(k) with the updated E0 as the data to fit. Usually Feff wants
> E0 further up the edge than the maximum of the first derivative, but
> not always.
> Ifeffit mailing list
> Ifeffit at millenia.cars.aps.anl.gov
Post-doctoral -Researcher,JSPS Fellow
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