[Ifeffit] FEff

Matt Newville newville at cars.uchicago.edu
Mon Sep 29 11:31:25 CDT 2014


A Feff.inp file has exactly 1 absorbing element.  From this absorber,
scattering paths to its neighboring atoms are found and the XAFS
contribution calculated for each of these paths.

So you need to make 24 (or more?) separate Feff.inp files.  The list of
atomic coordinates can be the same, but you can change which Ti atom is the
absorber.  Be aware that each Feff calculation really needs to take place
in its own directory (as Feff will overwrite output files), so you really
want approximately 24 different directories, each with its own Feff.inp

Then you can add up all the contributions from all of the resulting
feffNNNN.dat files.

We know this is slightly painful and that it really should be easier.
Bruce and I have started working on modifications to the Feff input /
output mechanism that should eventually make this sort of thing easier.
We need help doing this!


On Mon, Sep 29, 2014 at 10:44 AM, Carlos Triana Estupinan <
ctrianae at unal.edu.co> wrote:

> Dear
> Feff group
> I am Carlos Triana, and I want ask you the following.
> I am trying to calculate the feff.inp file for a theoretical amorphous
> structure composed by a supercell with 24 Ti atoms surrounding by 48 oxygen
> atoms with different coordination. In amorphous materials or materials with
> distortions from regular crystals, the absorbing atoms may have different
> surroundings.
> My question is how can I build the feff.inp file in this case, shall I
> define the 24 Ti atoms like absorbing atoms, because in this case the feff
> does not works.
> What can I do in this case, how can I build the feff.inp file with
> different environments
> I will be very grateful for your help
> --
> *Carlos Augusto Triana Estupiñan (C.A. Triana-E) Physicist M.Sc. In
> Physical Sciences-Research PhD Student-Research Ångströmlaboratoriet,
> Lägerhyddsv. 1 Solid State physics Uppsala University, Box 534 751 21
> Uppsala, Sweden Tel: +46 018 471 3144 <%2B46%20018%20471%203144>
> e-mail:carlos.triana at angstrom.uu.se <e-mail%3Acarlos.triana at angstrom.uu.se>
> web:http://www.uu.se/ <http://www.uu.se/>*
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--Matt Newville <newville at cars.uchicago.edu> 630-252-0431
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