%       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,
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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
% 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.
% 
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% 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 defines all the initial values of crystallographic
%% parameters -- the cell axis lengths, and the titanium and oxygen z
%% direction distortions.  (Although all thre z axis distortions are
%% guessed below, I found that the planar oxygen distortion was not so
%% well defined in this data set and so ended up fixing it to its
%% initial guess value.)
%%
%% The "buckling angle" is the initial value for the Ti-Opl-Ti
%% scattering angle.  See `local.inp' and `paths.inp' for how this is
%% used. 

%%% Nominal axis lengths
set	a0		3.905
set	c0		4.156

%%% Nominal buckling angle
set	angle0		9.41475
set	epsilon		0.0

%%% Crystallographic parameters, initial guesses from atoms.inp & feff run
guess	del_a		0.0
% guess	del_c		0.0
guess	dti		0.0390
guess	doax		0.1138
guess	dopl		0.1169

%%% values of crystal parameters which make the structure cubic
% guess	del_a		0.0819355 
% guess	dti		0.0
% guess	do1		0.0
% set	do2		0.0


!!&& 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 21:11:21 bruce>