% 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 % Massachusettes Ave, Cambridge, MA 02139, USA. % % Permission is granted to make and distribute verbatim copies of this % manual provided the copyright notice and this permission notice are % preserved on all copies. % % Permission is granted to copy and distribute modified versions of this % manual under the conditions for verbatim copying, provided that the % entire resulting derived work is distributed under the terms of a % permission notice identical to this one. % % Permission is granted to copy and distribute translations of this % manual into another language, under the above conditions for modified % versions, except that this permission notice may be stated in a % translation approved by the author. %% One thing to try is seeing how the fit changes when you constrain %% all the e0 parameters for a data set to be the same. DO NOT edit %% the path include files to change the e0 math expressions. Instead, %% do something like this: %% guess e0o_ti 0.0 %% set e0eu_ti e0o_ti %% set e0ti_ti e0o_ti %% In general it is a good idea to write your input files with lots of %% flexibility in terms of the parameters. By switching guesses and %% sets in this manner, you can quickly and easily try all sort of %% different fitting models and constraints between parameters. %% %% See the Commentary for a discussion of how the value for amp_ti was %% determined. It is a good trick, when the data supports it. %%% titanium parameters set amp_ti 0.95 ! from s02 vs. dwf game ! 1.03(3) from four temperatures guess e0o_ti 0.0 guess e0eu_ti 0.0 guess e0ti_ti 0.0 guess sigo_ti 0.01 guess sigti_ti 0.01 guess sigeu_ti 0.01 set sigofar_ti 0.03 guess eta_ti 0.0 set sigmm_ti 0.00093 %%% europium parameters guess amp_eu 0.9 set eta_eu eta_ti guess e0o_eu 0.0 guess e0ti_eu 0.0 guess e0eu_eu 0.0 guess sigo_eu 0.004 set sigti_eu sigeu_ti guess sigeu_eu 0.004 set sigofar_eu 0.03 set sigmm_eu 0.00068 !!&& Local Variables: !!&& input-out-path: "fits/" !!&& input-feff-path: "feff/" !!&& input-data-path: "data/" !!&& input-program-name: "feffit" !!&& End: %# Input-mode Time-stamp: <2000/04/24 11:56:48 bruce>