Bruce,
my feff.atp file now is the following. Is it OK??? I am puzzled by
the stars in front of NLEG 8 and then the line I have added stating
NLEG 4 without a star, but I simply followed instruction,
monkey-wise, so I am not sure.
Stefano
<com> This file is part of the Atoms distribution.
<com> Atoms is copyright (c) Bruce Ravel 1998-2005.
<com> This is the atoms template file for a feff6 input file
<com> Homepage: http://feff.phys.washington.edu/~ravel/software/exafs
<com>
* -----------------------------------------------------------------
* The following crystallographic data were used:
*
* space = <space>
* a = <a> b = <b> c = <c>
* alpha = <alpha> beta = <beta> gamma = <gamma>
* core = <ctag> edge = <edge>
* atoms
* ! elem x y z tag occ
<list :style atoms>
* <elem> <x> <y> <z> <tag> <occ>
* -----------------------------------------------------------------
HOLE <iedge> 1.0 * <central> <edge> edge (<eedge> eV), second
number is S0^2
* mphase,mpath,mfeff,mchi
CONTROL 1 1 1 1
PRINT 1 0 0 0
RMAX <rmax>
*CRITERIA curved plane
*DEBYE temp debye-temp
*NLEG 8
NLEG 4
POTENTIALS
* ipot Z element
"feff.atp" 55L, 1645C written
--
____________________________________________
Stefano Ciurli
Professor of Chemistry
Laboratory of Bioinorganic Chemistry
Department of Agro-Environmental Science and Technology
University of Bologna
Viale Giuseppe Fanin, 40
I-40127 Bologna
Italy
Phone: +39-051-209-6204
Fax: +39-051-209-6203
"Fatti non foste a viver come bruti,
ma per seguir virtute e canoscenza"
Dante Alighieri - Inferno - Canto XXVI
"Ihr seid bestimmt, nicht Tieren gleich zu leben,
Nein, Tugend zu erringen und Erkenntnis"
"Ye were not form'd to live the life of brutes,
But virtue to pursue and knowledge high"
