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<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
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