<atp -- Atoms Template File>
<com> This file is part of the Atoms distribution.
<com> Atoms is copyright (c) 1998-2006 Bruce Ravel
<com> This is the atoms template file for a feff8 input file
<com> Homepage: http://cars9.uchicago.edu/~ravel/software/
<com>
<meta :precision 9.5 :file "feff8 input file" :output "feff.inp">
<meta :feff 8 :list "cluster" :sphere 2.2 :occupancy 0>

<id :prefix " * ">

<titles :prefix " TITLE ">

 *  <central> <edge> edge energy = <eedge> eV
 EDGE      <edge>
 S02       1.0

 *         pot    xsph  fms   paths genfmt ff2chi
 CONTROL   1      1     1     1     1      1
 PRINT     1      0     0     0     0      0

                          *** ixc=0 means to use Hedin-Lundqvist
 *         ixc  [ Vr  Vi ]
 EXCHANGE  0

                          *** Radius of small cluster for
                          *** self-consistency calculation
                          *** A sphere including 2 shells is
                          *** a good choice
                          *** l_scf = 0 for a solid, 1 for a molecule
 *         r_scf  [ l_scf   n_scf   ca ]
 SCF       4.0

                          *** Upper limit of XANES calculation.
                          *** This *must* be uncommented to
                          *** make Feff calculate full multiple
                          *** scattering rather than a path expansion
 *         kmax   [ delta_k  delta_e ]
 XANES     4.0

                          *** Radius of cluster for Full Multiple
                          *** Scattering calculation
                          *** l_fms = 0 for a solid, 1 for a molecule
 *         r_fms     l_fms
 FMS      <rss>  0

                          *** Energy grid over which to calculate
                          *** DOS functions
 *         emin  emax   eimag
 LDOS      -30   20     0.1

                          *** for EXAFS:  RMAX <rmax> and uncomment
                          *** the EXAFS card
 RPATH     0.1
 *EXAFS     20

<com> the stoichiometry counts the number of each potential in the
<com> unit cell, but does NOT divide out the greatest common denominator
 POTENTIALS
 *    ipot   Z  element            l_scmt  l_fms   stoichiometry
<com> styles are species, tags, and sites
<potentials :ipots species :gcd 0>
        <ipot>   <znum>   <elem>         <l>       <l>       <stoi>

 ATOMS                          * this list contains <nclus> atoms
 *   x          y          z      ipot  tag           distance
<list :style cluster>
  <x>  <y>  <z>  <ipot>    <tag>  <r>  <inc>
 END
