% 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. %% Fictitious paths used for interpolation are indented one space. %==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+== %%% Oxygen SS -- first shell path 1 feff/feff0001.dat id 1 short axial O SS r_eff=1.7628 delr 1 rtio1_sh - reff sigma2 1 sigo_1 + sigmm e0 1 e0o_1 third 1 thdo_1 ei 1 eio s02 1 amp path 2 feff/feff0002.dat id 2 planar O SS r_eff=1.9703 delr 2 rtio2 - reff sigma2 2 sigo_p + sigmm e0 2 e0o_p third 2 thdo_p ei 2 eio s02 2 amp path 3 feff/feff0003.dat id 3 long axial O SS r_eff=2.3762 delr 3 rtio1_lo - reff sigma2 3 sigo_3 + sigmm e0 3 e0o_3 third 3 thdo_3 ei 3 eio s02 3 amp %==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+== %%% lead SS path 4 feff/feff0006.dat id 4 short Pb SS r_eff=3.3478 % delr 4 drpb_sh delr 4 rtipb_sh - reff sigma2 4 sigpb_sh + sigmm e0 4 e0pb ei 4 eipb third 4 thdpb s02 4 amp path 5 feff/feff0008.dat id 5 long Pb SS r_eff=3.5355 % delr 5 drpb_lo delr 5 rtipb_lo - reff sigma2 5 sigpb_lo + sigmm e0 5 e0pb ei 5 eipb third 5 thdpb s02 5 amp %==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+== %%% Titanium SS path 6 feff/feff0009.dat id 6 planar Ti SS r_eff=3.8850 delr 6 a - reff sigma2 6 sigti_p + sigmm e0 6 e0ti third 6 thdti_p ei 6 eiti s02 6 amp path 7 feff/feff0017.dat id 7 axial Ti SS r_eff=4.1390 delr 7 c - reff sigma2 7 sigti_a + sigmm e0 7 e0ti third 7 thdti_a ei 7 eiti s02 7 amp %==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+== %%% Titanium-Oxygen MS %%% planar Ti-O MS paths path 8 feff/feff0011.dat id 8 ~ --> planar O --> planar O --> ~ delr 8 a/2 + rtio2 - reff sigma2 8 4*sigo_p + sigang + sigmm e0 8 e0o_p s02 8 w_full * amp third 8 2*thdo_p ei 8 eio s02 8 amp path 9 feff/twoth/feff0111.dat id 9 2/3 angle delr 9 a/2 + rtio2 - reff sigma2 9 2*sigo_p + sigang + sigmm e0 9 e0o_p s02 9 w_twoth * amp third 9 2*thdo_p ei 9 eio s02 9 amp path 10 feff/zero/feff0111.dat id 10 zero angle delr 10 a/2 + rtio2 - reff sigma2 10 2*sigo_p + sigang + sigmm e0 10 e0o_p s02 10 w_zero * amp third 10 2*thdo_p ei 10 eio s02 10 amp path 11 feff/feff0012.dat id 11 ~ --> planar Ti --> planar O --> ~ one shadow thru oxygen delr 11 a/2 + rtio2 - reff sigma2 11 sigti_p + sigang + sigmm e0 11 (e0o_p + e0ti) / 2 s02 11 w_full * amp third 11 thdti_p ei 11 (eio + eiti) / 2 s02 11 amp path 12 feff/twoth/feff0112.dat id 12 2/3 angle delr 12 a/2 + rtio2 - reff sigma2 12 sigti_p + sigang + sigmm e0 12 (e0o_p + e0ti) / 2 s02 12 w_twoth * amp third 12 thdti_p ei 12 (eio + eiti) / 2 s02 12 amp path 13 feff/zero/feff0112.dat id 13 zero angle delr 13 a/2 + rtio2 - reff sigma2 13 sigti_p + sigang + sigmm e0 13 (e0o_p + e0ti) / 2 s02 13 w_zero * amp third 13 thdti_p ei 13 (eio + eiti) / 2 s02 13 amp path 14 feff/feff0013.dat id 14 ~ --> planar O --> ~ --> planar O --> ~ one sh. thru center delr 14 2*rtio2 - reff sigma2 14 4*sigo_p + sigang + sigmm e0 14 e0o_p s02 14 w_full * amp third 14 8*thdo_p ei 14 eio s02 14 amp path 15 feff/twoth/feff0113.dat id 15 2/3 angle delr 15 2*rtio2 - reff sigma2 15 4*sigo_p + sigang + sigmm e0 15 e0o_p s02 15 w_twoth * amp third 15 8*thdo_p ei 15 eio s02 15 amp path 16 feff/zero/feff0113.dat id 16 zero angle delr 16 2*rtio2 - reff sigma2 16 4*sigo_p + sigang + sigmm e0 16 e0o_p s02 16 w_zero * amp third 16 8*thdo_p ei 16 eio s02 16 amp path 17 feff/feff0014.dat id 17 ~ --> planar O --> ~ --> planar O --> ~ zero shadow delr 17 2*rtio2 - reff sigma2 17 4*sigo_p + sigang + sigmm e0 17 e0o_p s02 17 amp third 17 8*thdo_p ei 17 eio s02 17 amp path 18 feff/feff0015.dat id 18 ~ --> planar O --> planar Ti --> planar O --> ~ two shadow delr 18 2*rtio2 - reff sigma2 18 sigti_p + sigang + sigmm e0 18 ( 2*e0o_p + e0ti ) / 3 s02 18 w_full * amp third 18 thdti_p ei 18 ( 2*eio + eiti ) / 3 s02 18 amp path 19 feff/twoth/feff0115.dat id 19 2/3 angle delr 19 2*rtio2 - reff sigma2 19 sigti_p + sigang + sigmm e0 19 ( 2*e0o_p + e0ti ) / 3 s02 19 w_twoth * amp third 19 thdti_p ei 19 ( 2*eio + eiti ) / 3 s02 19 amp path 20 feff/zero/feff0115.dat id 20 zero angle delr 20 2*rtio2 - reff sigma2 20 sigti_p + sigang + sigmm e0 20 ( 2*e0o_p + e0ti ) / 3 s02 20 w_zero * amp third 20 thdti_p ei 20 ( 2*eio + eiti ) / 3 s02 20 amp %%% axial Ti-O MS paths path 21 feff/feff0007.dat id 21 ~ --> axial short --> ~ --> axial short --> ~ delr 21 2*rtio1_sh - reff sigma2 21 4*sigo_1 + sigmm e0 21 e0o_1 third 21 thdo_1 + thdo_3 ei 21 eio s02 21 amp path 22 feff/feff0018.dat id 22 ~ --> long axial --> short axial --> ~ no shadow delr 22 rtio1_sh + rtio1_lo - reff sigma2 22 2*sigo_1 + 2*sigo_3 + sigmm e0 22 (e0o_1 + e0o_3)/2 third 22 thdo_1 + thdo_3 ei 22 eio s02 22 amp path 23 feff/feff0019.dat id 23 ~ --> axial Ti --> short axial --> ~ one shadow delr 23 c/2 + rtio1_sh/2 + rtio1_lo/2 - reff sigma2 23 sigti_a + sigmm e0 23 (e0o_1 + e0ti) / 2 third 23 thdti_a ei 23 (eio + eiti)/2 s02 23 amp path 24 feff/feff0020.dat id 24 ~ --> axial Ti --> long axial --> ~ one shadow delr 24 c/2 + rtio1_sh/2 + rtio1_lo/2 - reff sigma2 24 sigti_a + sigmm e0 24 (e0o_3 + e0ti) / 2 third 24 thdti_a ei 24 (eio + eiti) / 2 s02 24 amp path 25 feff/feff0021.dat id 25 ~ --> short axial --> ~ --> long axial --> ~ one shadow delr 25 rtio1_sh + rtio1_lo - reff sigma2 25 2*sigo_1 + 2*sigo_3 + sigmm e0 25 (e0o_1 + e0o_3)/2 third 25 thdo_1 + thdo_3 ei 25 eio s02 25 amp path 26 feff/feff0022.dat id 26 ~ -> short axial -> axial Ti -> short axial -> ~ two shadow delr 26 rtio1_lo + rtio1_sh - reff sigma2 26 sigti_a + sigmm e0 26 ( 2*e0o_1 + e0ti ) / 3 third 26 thdti_a ei 26 ( 2*eio + eiti ) / 3 s02 26 amp path 27 feff/feff0023.dat id 27 ~ -> long axial -> axial Ti -> long axial -> ~ two shadow delr 27 rtio1_lo + rtio1_sh - reff sigma2 27 sigti_a + sigmm e0 27 ( 2*e0o_3 + e0ti ) / 3 third 27 thdti_a ei 27 ( 2*eio + eiti ) / 3 s02 27 amp !!&& 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 21:11:50 bruce>