patridge at buffalo.edu
Mon Sep 29 11:27:47 CDT 2014
you can only have one absorbing atom in a feff calculation. You must run each atom separately if you want an average structure for the the amorphous material. 24 feff calculations with each Ti as the absorber. Then average the spectra. Anyone else have a better method?
Dr. Christopher Patridge
Assistant Professor of Chemistry
Dept of Math and Natural Science
320 Porter Ave., Buffalo, NY 14201
Email: patridgc at dyc.edu
On Sep 29, 2014, at 11:44 AM, Carlos Triana Estupinan <ctrianae at unal.edu.co> wrote:
> 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)
> 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
> e-mail:carlos.triana at angstrom.uu.se
> Ifeffit mailing list
> Ifeffit at millenia.cars.aps.anl.gov
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