%       Copyright (c) 2000 Bruce Ravel
%       Permission is granted to copy, distribute and/or modify this
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%       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
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% your option) any later version.
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%% This file defines e0, sigma^2, and s02 parameters for the PbTiO3
%% fit.  Lots of parameters for subshells are defined with the
%% possibility of varying them independently or constraining them to
%% be the same.  For example, there are sigma^s parameters for each of
%% the three kinds of first shell oxygens.  These can be checked to
%% see if they are independently measurable -- however, I found that
%% they were not and so constrained them to be equal.
%%
%% I allow the possiblity of third cumulants and "imaginary energy" or
%% line broadening corrections.  However, I found these to be
%% consistent with zero.  Rather than removing them from the paths
%% paragraphs, I simply set them explicitly to 0.


set	amp		0.95	% value used for EuTiO3 fits
				% 1.03 +/- (0.026 SD) (0.039 AE)

%%% Oxygen parameters
guess	e0o_p		8.226	% ave. of 8 temps, std. dev. = 1.478 (0.926)
set	e0o_1		e0o_p	% initial value = average of 6 temps
set	e0o_3		e0o_p	% initial value = average of 6 temps
% guess	theta_o 	620	% 480
% set	sigo_p		eins(temp, theta_o)
guess	sigo_p		0.004
set	sigo_1		sigo_p
set	sigo_3		sigo_p
set	thdo_1		0.0	% consistent with zero
set	thdo_p		0.0
set	thdo_3		0.0
set	eio		0

%%% Lead parameters
guess	e0pb		-10.4	% -8.0
set	theta_pb_sh 	227	% from noam's results on Pb edge
set	sigpb_sh	eins(temp, theta_pb_sh)
set	theta_pb_lo 	204	% from noam's results on Pb edge
set	sigpb_lo	eins(temp, theta_pb_lo)
% guess	sigpb		0.003
% set 	sigpb_sh	sigpb
% set 	sigpb_lo	sigpb
set	eipb		0.0
set	thdpb		0.0
% guess 	drpb_sh		0.0
% guess 	drpb_lo		0.0

%%% Titanium parameters
set	e0ti		7.30	% +/- 4.13
% set	theta_ti 	300
% set	sigti_p		eins(temp, theta_ti)
guess	sigti_p		0.007357	% theta_e = 322
set	sigti_a		sigti_p
set	thdti_p		0.0
set	thdti_a		0.0
set	eiti		0.0


%%% Fourth shell oxygen parameters
% guess	theta_o4 	523.7	
% set	sigo4		eins(temp, theta_ti)
% guess	sigo4	0.01

set	sigmm		0.00093


!!&& Local Variables:
!!&& input-out-path: "fits/"
!!&& input-feff-path: "feff/"
!!&& input-data-path: "data/"
!!&& input-program-name: "feffit"
!!&& End:
%# Input-mode Time-stamp: <2000/03/11 21:11:45 bruce>