This file is part of the Atoms distribution. Atoms is copyright (c) 1998 Bruce Ravel This is the atoms template file for a feff8 input file Atoms homepage: http://feff.phys.washington.edu/~ravel/atoms/ This file is distributed under the terms of the Artistic License * * FROBNICATE keywords: * * parameters [operational parameters for frobnicate] * * (:molecule :id :email :feff) * * SCF [calculate potentials] (:r :k) * * DOS [calculate density of states functions] * * (:r :k :emin :emax :eimag) * * XANES [calculate xanes] (:r :k :polarization :ellipticity) * * EXAFS [calculate exafs] (:r :k :polarization :ellipticity) * * All calculations are made in the order presented in this file. * * It is usual to perform DOS, XANES, and/or EXAFS more than once. * * Polarization can be things like 'z' or 'xy', or '1 1 1' etc. * * * * Comment characters: * * Comments starting with " *%%" are interpreted by frobnicate * * The insertion region is denoted by " *%% ---" * * Comments starting with " * *" are ignored by frobnicate * * All other comments are passed to the output file * * *%% begin FROBNICATE keywords *%% params :molecule 0 :id '' :email '' :feff '' *%% SCF :r *%% DOS :r :emin -30 :emax 20 :eimag 0.1 *%% XANES :r :polarization '' *%% EXAFS :r *%% and so on *%% end FROBNICATE keywords * edge energy = eV EDGE S02 1.0 * pot xsph fms paths genfmt ff2chi PRINT 1 0 0 0 0 3 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *%% --- FROBNICATE: inserted cards start here ------------ *%% --- end of cards inserted by FROBNICATE -------------- the stoichiometry counts the number of each potential in the unit cell, but does NOT divide out the greatest common denominator POTENTIALS * ipot Z element l_scmt l_fms stoichiometry styles are species, tags, and sites ATOMS * this list contains atoms * x y z ipot tag distance END