[Ifeffit] feff6L and path finder limit

Stefano Ciurli stefano.ciurli at unibo.it
Wed Aug 10 15:47:15 CDT 2005


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.

<atp -- Atoms Template File>
<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
<meta :precision 9.5 :file "feff6 input file" :output "feff.inp" :feff 6>
<meta :occupancy 0>
<meta :list "cluster">

<id :prefix " * ">

<corrections :prefix " * " :units "microns">

  * -----------------------------------------------------------------
  * The following crystallographic data were used:
  <titles :prefix " * title      ">
  * 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>
  * -----------------------------------------------------------------

<titles :prefix " TITLE ">

  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
  *    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
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"
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