%       Copyright (c) 2000 Bruce Ravel
%       Permission is granted to copy, distribute and/or modify this
%       document under the terms of the GNU Free Documentation License,
%       Version 1.0 or any later version published by the Free Software
%       Foundation; with the Invariant Sections being "EXAFS Analysis
%       Using FEFF and FEFFIT, Part 1: Presentation", "EXAFS Analysis
%       Using FEFF and FEFFIT, Part 2: Commentary", and all related
%       analysis examples, with no Front-Cover Texts, and with no
%       Back-Cover Texts.  A copy of the license is included in the
%       section entitled "GNU Free Documentation License".
% 
% 
% This file (and all files associated with `EXAFS Analysis Using FEFF
% and FEFFIT') are free documentation; you can redistribute it and/or
% modify it under the terms of the GNU Free Documentation License as
% published by the Free Software Foundation; either version 1, or (at
% your option) any later version.
% 
% You should have received a copy of the GNU Free Documentation License
% along with `EXAFS Analysis Using FEFF and FEFFIT'; see the file
% COPYING.  If not, write to the Free Software Foundation, 675
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%% This file sets the path paragraphs for the Ti K edge data set.  At
%% the third shell, the Ti-Ti distance, there are significant MS
%% contributions that must be considered.  delr and sigma^2 parameters
%% are chosen from simple geometrical modeling.  The e0 parameters are
%% chosen using the "one e0 shift per elemental species" heuristic and
%% then averaging these values over the hops in a MS path.  This is
%% just a heuristic and so it ios most certainly wrong.  However, in
%% most cases it seems to account sufficiently well for small errors
%% in Feff's phases that bond lengths can be accurately measured.  You
%% can try different e0 parameterizations.  You should definately see
%% how the fit changes if you consider only one over-all e0 shift -- I
%% think you will find that the fit is significantly worse and less
%% accurate. 
%%
%% Note that all path paragraphs are defined in such a way that this
%% file is temperature non-specific.  By cleverly setting parameters
%% in `params.inp', you can reuse this file for each temperature.
%% Reuse is another advantage of include files.
%%
%% check the feffNNNN.dat filename against YOUR feff run to be sure
%% that the correct paths are chosen!

%%%--- oxygen single scattering

path	1	feff/ti/feff0001.dat
id	1	deg= 6 nlegs= 2 reff= 1.962
sigma2	1	sigo_ti + sigmm_ti
delr	1	eta_ti*reff
e0	1	e0o_ti
s02	1	amp_ti

%%%--- europium single scattering

path	2	feff/ti/feff0003.dat
id	2	deg= 8 nlegs= 2 reff= 3.397
sigma2	2	sigeu_ti + sigmm_ti
delr	2	eta_ti*reff 
e0	2	e0eu_ti
s02	2	amp_ti

%%%--- titanium single scattering

path	3	feff/ti/feff0004.dat
id	3	deg= 6 nlegs= 2 reff= 3.923
sigma2	3	sigti_ti + sigmm_ti
delr	3	eta_ti*reff
e0	3	e0ti_ti
s02	3	amp_ti

%%%--- 4th shell oxygen single scattering

path	4	feff/ti/feff0012.dat
id	4	deg=24 nlegs= 2 reff= 4.386
sigma2	4	sigofar_ti + sigmm_ti
delr	4	eta_ti*reff
e0	4	e0o_ti
s02	4	amp_ti

%%%--- titanium oxygen multiple scattering

path	5	feff/ti/feff0005.dat
id	5	deg= 6 nlegs= 3 reff= 3.923, #-O-O-#, no focusing
sigma2	5	sigo_ti * 2  + sigmm_ti 
delr	5	eta_ti*reff
e0	5	e0o_ti
s02	5	amp_ti

path	6	feff/ti/feff0006.dat
id	6	deg= 12 nlegs= 3 reff= 3.923, #-Ti-O-#, 1 oxy focusing
sigma2	6	sigti_ti + sigmm_ti 
delr	6	eta_ti*reff
e0	6	e0o_ti/2 + e0ti_ti/2
s02	6	amp_ti

path	7	feff/ti/feff0007.dat
id	7	deg= 6 nlegs= 4 reff= 3.923, #-O-#-O-#, focus thru core
sigma2	7	sigo_ti*4 + sigmm_ti 
delr	7	eta_ti*reff
e0	7	e0o_ti
s02	7	amp_ti

path	8	feff/ti/feff0008.dat
id	8	deg= 6 nlegs= 4 reff= 3.923, #-O-#-O-#, back and forth
sigma2	8	sigo_ti*4 + sigmm_ti 
delr	8	eta_ti*reff
e0	8	e0o_ti
s02	8	amp_ti

path	9	feff/ti/feff0009.dat
id	9	deg= 6 nlegs= 4 reff= 3.923, #-O-Ti-O-#, 2 focusings
sigma2	9	sigti_ti + sigmm_ti 
delr	9	eta_ti*reff
e0	9	2*e0o_ti/3 + e0ti_ti/3
s02	9	amp_ti

% # triangle paths
% 
% path	10	feff/ti/feff0002.dat
% id	10	deg= 24 1st shell 0-O triangles
% sigma2	10	2*sigo_ti + sigmm_ti 
% delr	10	eta_ti*reff
% e0	10	e0o_ti
% s02	10	amp_ti
% 
% path	11	feff/ti/feff0011.dat
% id	11	deg= 48 Eu-O triangles
% sigma2	11	sigeu_ti + sigo_ti + sigmm_ti 
% delr	11	eta_ti*reff
% e0	11	e0o_ti/2 + e0eu_ti/2
% s02	11	amp_ti
% 
% path	12	feff/ti/feff0013.dat
% id	12	deg= 24 close O triangle
% sigma2	12	sigo_ti*2 + sigmm_ti 
% delr	12	eta_ti*reff
% e0	12	e0o_ti
% s02	12	amp_ti


!!&& Local Variables:
!!&& input-out-path: "fits/"
!!&& input-feff-path: "feff/"
!!&& input-data-path: "data/"
!!&& input-program-name: "feffit"
!!&& End:
%# Input-mode Time-stamp: <2000/04/23 19:03:37 bruce>