Carlos Triana Estupinan
ctrianae at unal.edu.co
Mon Sep 29 10:44:00 CDT 2014
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
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
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 e-mail:carlos.triana at angstrom.uu.se
<e-mail%3Acarlos.triana at angstrom.uu.se> web:http://www.uu.se/
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the Ifeffit