February 2006 - Ifeffit - millenia.cars.aps.anl.gov

Re: How to change the spline knots in Athena
by Bruce Ravel 21 Feb '06

21 Feb '06

On Tuesday 21 February 2006 03:08, you wrote: > I am using Athena (0.8.048) software for XAFS analysis. > It is greatly helpful to me for XAFS characterization. > > I have a question on the background estimation. > Spline knots is displayed by "About current group" menu. > Could you tell me how to change the spline knots, if possible. > Changing the knots is useful to suppress the long-range variation. This is the kind of question that is better sent to the mailing list, so I am CCing my answer there. The number of knots is determined by the values of the k-range of the spline fit and by the value of Rbkg. The number of knots is delta_k * Rbkg * 2 / pi and the knots are evenly spaced in k. Ifeffit (and so Athena) does not allow you to move the knots to different locations nor does it allow you add or remove knots. The AUTOBK algorithm works by making a distinction between data and background in terms of Fourier components. Consequently it *cannot* allow you to move the knots or use more knots, since doing so would change the Fourier components included in the background spline. B -- Bruce Ravel ---------------------------------------------- bravel(a)anl.gov Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007 Argonne National Laboratory phone and voice mail: (1) 630 252 5033 Argonne IL 60439, USA fax: (1) 630 252 9793 My homepage: http://cars9.uchicago.edu/~ravel EXAFS software: http://cars9.uchicago.edu/~ravel/software/

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pgplot+Kubuntu+/XWINDOW /XSERVE
by Denis Testemale 21 Feb '06

21 Feb '06

Hello. I've been using Ifeffit+horae (VERY GOOD) stuff for a while on my previous Mandrake linux distro. I've changed to Kubuntu now. I have difficulties to install everything on this new laptop. [Please be aware that I use Linux for quite some time now but still consider myself as an "everyday beginner"] I'm stuck at the installation of PGPLOT. I've tried then to install from Mat's PGPLOT_install script but ran into the same kind of error. Here it is: -if I try to install without any driver but the /NULL one, this what it tells: g77 -fno-backslash -o pgdemo1 /usr/local/src/pgplot/examples/pgdemo1.f -L`pwd` -lpgplot -L/usr/X11R6/lib -lX11 /usr/bin/ld: ne peut trouver -lX11 collect2: ld a retourné 1 code d'état d'exécution - if I try with the /XWINDOW and /XSERVE: gcc -c -Wall -fPIC -DPG_PPU -O -I. -I/usr/X11R6/include /usr/local/src/pgplot/drivers/xwdriv.c /usr/local/src/pgplot/drivers/xwdriv.c:127:21: erreur: X11/Xos.h : Aucun fichier ou répertoire de ce type /usr/local/src/pgplot/drivers/xwdriv.c:128:22: erreur: X11/Xlib.h : Aucun fichier ou répertoire de ce type /usr/local/src/pgplot/drivers/xwdriv.c:129:23: erreur: X11/Xutil.h : Aucun fichier ou répertoire de ce type /usr/local/src/pgplot/drivers/xwdriv.c:130:24: erreur: X11/keysym.h : Aucun fichier ou répertoire de ce type /usr/local/src/pgplot/drivers/xwdriv.c:131:23: erreur: X11/Xatom.h : Aucun fichier ou répertoire de ce type ... make: *** [xwdriv.o] Erreur 1 Let me add that my examples here are taken from an installation from the PGPLOT source, but I would have the same kind of error messages with Mat's script. In my long struggle I remember I had PGPLOT installed and working correctly (i.e. the demo would work) but without /XWINDOW neither /XSERVE. If I remember well, at that time my desperate attempt had been to delete "|X11" from a LIBS line in the make file. But of course, following up to the installation of horae, I could not have the plotting interface in athena/artemis. I read somewhere that Bruce had some Kubuntus running some where. Maybe somebody else? Did you face this kind of difficulties. Thanks for any kind of advice and please feel free to ask any additional information needed. Cheers denis ps: I'm not a 64 bit linux.

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Errors from Webatoms?
by Feng Wang 20 Feb '06

20 Feb '06

Hi everyone: I used WEBATOMS(version 1.8), to calculated the feff.inp for Si-K of alpha-SiO2 (quartz phase), using the crystal structure (as listed below) from Wyckoff's Crsytal Structures(P312-313), however, I could not get correct atomic configuration, such as, I did not get the tetrahedron (of 4 nearest neighboring oxygen atoms), I got two n.n. oxygen atoms only, please refer to the results on the bottom. As suggested by Dr. Ravel, I tried the atoms in Artemis, but still I could not get correct feff.inp.Would you please help me to check and suggest, thank you so much. Best regards, Feng alpha-SiO2 crystal structure (from Wyckoff's book): hexagonal, a=4.91304, c=5.40463, space group: p3121 (#152). Si (3a): (-u,- u,1/3), (u,u,0) (0,u,2/3); O: (6c): (x,y,z), (y-x, -x, z+1/3), (-y, x-y, z+2/3), (x-y, -y,-z), (y,x,2/3-z), (-x,y-x,1/3-z). In which, u(si)=0.465, x=0.415, y=0.272, z=0.120. According to it, I used the input for WEBATOMS: Space group: p3121 OUTPUT type: feff8.inp Edge: K shift: 0 0 0 A=4.91304, c=5.40463 Crystallographic Sites: Si (-0.465 -0.465, 1/3) O (0.415, 0.272, 0.12). And I got the atomic configuration in feff.inp as below: ATOMS * this list contains 449 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 Si 0.00000 0 -0.51058 -0.99735 -1.15297 2 O 1.60771 1 0.21274 1.45917 -0.64854 2 O 1.61091 2 0.00000 0.00000 1.80158 1 Si 1.80158 3 -2.27633 0.97033 0.00004 1 Si 2.47451 4 1.97849 -1.48619 0.00004 1 Si 2.47451 5 0.82118 -2.40002 0.64857 2 O 2.61822 6 -1.11902 0.05650 -2.45008 2 O 2.69412 7 0.82118 2.51302 0.64857 2 O 2.72218 8 -1.66789 1.91117 1.15301 2 O 2.78637 9 1.37005 -0.54535 2.45012 2 O 2.85964 10 2.58693 -0.54535 1.15301 2 O 2.88428 11 -2.27633 0.97033 -1.80153 1 Si 3.06084 12 -0.29784 2.45652 -1.80153 1 Si 3.06083 13 1.97849 -1.48619 -1.80153 1 Si 3.06083 14 -0.29784 -2.45652 -1.80153 1 Si 3.06083 15 -0.29784 2.45652 1.80154 1 Si 3.06084 16 -0.29784 -2.45652 1.80154 1 Si 3.06084 17 -1.11902 0.05650 2.95455 2 O 3.15987 18 1.37005 -0.54535 -2.95451 2 O 3.30206 19 -3.43364 0.05650 0.64857 2 O 3.49481 20 0.21274 -3.45387 -0.64854 2 O 3.52066 21 0.00000 0.00000 -3.60305 1 Si 3.60305 22 -1.66789 -3.00187 1.15301 2 O 3.62250 23 1.97849 3.42685 0.00004 1 Si 3.95698 24 -0.51058 3.91569 -1.15297 2 O 4.11372 25 3.74424 1.45917 -1.15297 2 O 4.18065 26 -4.04208 -0.99735 -0.64854 2 O 4.21352 27 -2.88477 1.91117 2.45012 2 O 4.23999 28 3.95698 0.00000 -1.80153 1 Si 4.34778 29 1.97849 3.42685 -1.80153 1 Si 4.34778 30 3.95698 0.00000 1.80154 1 Si 4.34779 31 -0.29784 2.45652 -3.60309 1 Si 4.37098 32 -0.29784 -2.45652 -3.60309 1 Si 4.37098 33 -2.27633 0.97033 3.60310 1 Si 4.37099 34 -0.29784 2.45652 3.60310 1 Si 4.37099 35 1.97849 -1.48619 3.60310 1 Si 4.37099 36 -0.29784 -2.45652 3.60310 1 Si 4.37099 37 -0.51058 -0.99735 4.25166 2 O 4.39682 38 -2.88477 1.91117 -2.95451 2 O 4.55012 39 -2.27633 -3.94271 0.00004 1 Si 4.55265 40 4.46756 -0.99735 -0.64854 2 O 4.62325 41 ================================== Feng Wang fwang(a)phys.ualberta.ca Electron Microscopy Group Department of Physics University of Alberta =========================================================

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RE: [Ifeffit] Errors from Webatoms?
by Barton, David (DG) 18 Feb '06

18 Feb '06

Feng, Attached is a CIF file for alpha-SiO2 with the same space group (P3121) that you are attempting to use. The major difference that I see in this file compared with your input file is the Si location (0.465 0 1/3) vs. (-.465 .465 1/3). I am no crystallographer so I cannot tell you if a shift vector would make these equal, but this CIF file imports directly into Artemis and does give a 4-coordinate Si-O. Dave > -----Original Message----- > From: ifeffit-bounces(a)millenia.cars.aps.anl.gov > [mailto:ifeffit-bounces@millenia.cars.aps.anl.gov] On Behalf > Of Feng Wang > Sent: Saturday, February 18, 2006 2:28 AM > To: ifeffit(a)millenia.cars.aps.anl.gov > Subject: [Ifeffit] Errors from Webatoms? > > > Hi everyone: > > I used WEBATOMS(version 1.8), to calculated the feff.inp for Si-K of > alpha-SiO2 (quartz phase), using the crystal structure (as > listed below) > from Wyckoff's Crsytal Structures(P312-313), however, I could not get > correct atomic configuration, such as, I did not get the > tetrahedron (of 4 > nearest neighboring oxygen atoms), I got two n.n. oxygen > atoms only, please > refer to the results on the bottom. > As suggested by Dr. Ravel, I tried the atoms in Artemis, but > still I could > not get correct feff.inp.Would you please help me to check > and suggest, > thank you so much. > > Best regards, > > Feng > > alpha-SiO2 crystal structure (from Wyckoff's book): > > hexagonal, a=4.91304, c=5.40463, space group: p3121 (#152). > Si (3a): (-u,- u,1/3), (u,u,0) (0,u,2/3); O: (6c): (x,y,z), > (y-x, -x, z+1/3), (-y, x-y, > z+2/3), (x-y, -y,-z), (y,x,2/3-z), (-x,y-x,1/3-z). In which, > z+u(si)=0.465, > x=0.415, y=0.272, z=0.120. > > According to it, I used the input for WEBATOMS: > Space group: p3121 > OUTPUT type: feff8.inp > Edge: K > shift: 0 0 0 > A=4.91304, c=5.40463 > Crystallographic Sites: Si (-0.465 -0.465, 1/3) O (0.415, > 0.272, 0.12). > > And I got the atomic configuration in feff.inp as below: > > ATOMS * this list contains 449 atoms > * x y z ipot tag distance > 0.00000 0.00000 0.00000 0 Si 0.00000 0 > -0.51058 -0.99735 -1.15297 2 O 1.60771 1 > 0.21274 1.45917 -0.64854 2 O 1.61091 2 > 0.00000 0.00000 1.80158 1 Si 1.80158 3 > -2.27633 0.97033 0.00004 1 Si 2.47451 4 > 1.97849 -1.48619 0.00004 1 Si 2.47451 5 > 0.82118 -2.40002 0.64857 2 O 2.61822 6 > -1.11902 0.05650 -2.45008 2 O 2.69412 7 > 0.82118 2.51302 0.64857 2 O 2.72218 8 > -1.66789 1.91117 1.15301 2 O 2.78637 9 > 1.37005 -0.54535 2.45012 2 O 2.85964 10 > 2.58693 -0.54535 1.15301 2 O 2.88428 11 > -2.27633 0.97033 -1.80153 1 Si 3.06084 12 > -0.29784 2.45652 -1.80153 1 Si 3.06083 13 > 1.97849 -1.48619 -1.80153 1 Si 3.06083 14 > -0.29784 -2.45652 -1.80153 1 Si 3.06083 15 > -0.29784 2.45652 1.80154 1 Si 3.06084 16 > -0.29784 -2.45652 1.80154 1 Si 3.06084 17 > -1.11902 0.05650 2.95455 2 O 3.15987 18 > 1.37005 -0.54535 -2.95451 2 O 3.30206 19 > -3.43364 0.05650 0.64857 2 O 3.49481 20 > 0.21274 -3.45387 -0.64854 2 O 3.52066 21 > 0.00000 0.00000 -3.60305 1 Si 3.60305 22 > -1.66789 -3.00187 1.15301 2 O 3.62250 23 > 1.97849 3.42685 0.00004 1 Si 3.95698 24 > -0.51058 3.91569 -1.15297 2 O 4.11372 25 > 3.74424 1.45917 -1.15297 2 O 4.18065 26 > -4.04208 -0.99735 -0.64854 2 O 4.21352 27 > -2.88477 1.91117 2.45012 2 O 4.23999 28 > 3.95698 0.00000 -1.80153 1 Si 4.34778 29 > 1.97849 3.42685 -1.80153 1 Si 4.34778 30 > 3.95698 0.00000 1.80154 1 Si 4.34779 31 > -0.29784 2.45652 -3.60309 1 Si 4.37098 32 > -0.29784 -2.45652 -3.60309 1 Si 4.37098 33 > -2.27633 0.97033 3.60310 1 Si 4.37099 34 > -0.29784 2.45652 3.60310 1 Si 4.37099 35 > 1.97849 -1.48619 3.60310 1 Si 4.37099 36 > -0.29784 -2.45652 3.60310 1 Si 4.37099 37 > -0.51058 -0.99735 4.25166 2 O 4.39682 38 > -2.88477 1.91117 -2.95451 2 O 4.55012 39 > -2.27633 -3.94271 0.00004 1 Si 4.55265 40 > 4.46756 -0.99735 -0.64854 2 O 4.62325 41 > > > > > ================================== > Feng Wang > fwang(a)phys.ualberta.ca > Electron Microscopy Group > Department of Physics > University of Alberta > ========================================================= > _______________________________________________ > Ifeffit mailing list > Ifeffit(a)millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit >

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R-space
by Marcos Eleoterio 12 Feb '06

12 Feb '06

Good morning, I have a question about the R-range in Artemis, i want to fit the first shell region only, but what are the criteria to select the R-range? if i select the first peak just a,little bit different to one fit from the other, the fit get very different. reagards Marcos Eleotério

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Athena 0.8.048, Artemis 0.8.005, Hephaestus 0.13
by Bruce Ravel 11 Feb '06

11 Feb '06

Hi, Today I have released version 060 of the source code tarball, which includes Athena 0.8.048, Artemis 0.8.005, Hephaestus 0.13. This is mostly a bug fix release, although both Athena and Hephaestus have minor new features. The problem with displaying documentation should be solved. Please read the release notes at http://cars9.uchicago.edu/iffwiki/HoraeVersion060 New versions of the tarball are at SourceForge and at my website. I built new Windows executables -- a new updater is available and should install the next time you fire up one of the programs. As always, let me know if you run into any problems or have any great new suggestions. B -- Bruce Ravel ---------------------------------------------- bravel(a)anl.gov Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007 Argonne National Laboratory phone and voice mail: (1) 630 252 5033 Argonne IL 60439, USA fax: (1) 630 252 9793 My homepage: http://cars9.uchicago.edu/~ravel EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/

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sample holders
by Silvio Levy 09 Feb '06

09 Feb '06

I beg the indulgence of the list owner to post a question not directly related to Ifeffit. Where can on purchase sample holders to be used in the SSRL beam (both for liquid samples and solid ones)? I've asked some researchers at SSRL and at UCB but they use ones milled at their respective institutions, and I don't have this option. Silvio Levy Cal State University East Bay Mathematical Sciences Research Institute

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Mac OS X installation
by Bradley Roberts 09 Feb '06

09 Feb '06

Bottom line - I was able to install - hopefully my comments below help someone in the future. > >I'm not sure I understand the full sequence of events, but I'd >definitely recommend re-installing from the binary installer. >Building from source is possible, of course, but once you run into a >problem it's a lot harder to guess what's wrong. I'm trying to avoid building from source, and was trying to re-install from binary. > > I am able to load ifeffit and execute commands, however when I >try to load any of >> the ancillary programs there are failures (see printout below). > >It looks like the core ifeffit is installed fine, but not the perl >libraries needed by athena, artemis, etc. Do you have any ideas why >that might be the case? What, if anything, is in /Library/Perl? /Library/Perl had (and has) a full installation of 5.8.6 although since starting this, there is now a 5.8.1 folder with the dir darwin-thread-multi-2level which I think I'll just leave alone for now. > > As per previous posts, I've installed and updated g77 via fink, >as well as tk and tk::pod via >> cpan. I also had to install LWP via cpan before I could get >>ifeffit to run. > >OK.... but none of this should be needed for athena to run. It did appear that LWP was necessary to get ifeffit to run. It also didn't start to work until g77 was installed, somewhat confirmed with this page: http://cars9.uchicago.edu/cgi-bin/ifeffit/faqwiz?req=show&file=faq02.010.htp tk, tk::pod did not appear to be necessary > > From the install notes I see that ifeffit's intall program >trashes the LWP directory in perl, > >Hmmm, where do you see this? (and I'd hope it doesn't trash >anything!!) The installer does write a bunch of perl modules to >/Library/Perl. "trash" was probably the wrong word. I can't find where I was concerned about LWP specifically, but this note is the closest: If you are using Perl on Mac OS X for other purposes, you may want to consult with Matt and/or Bruce before installing this package. > > so I'm curious if I've caused this problem myself (and if so, how >do I fix it?). Secifically, the >> ifeffit.pm and Tk/Pod.pm files cannot be found anywhere in the >>@INC directories. Also, >>running the locate command I cannot find the files on the drive >>anywhere else. > >They should be in /Library/Perl. still not seen by the locate command, however as I note below, the programs run. > > Additionally, I tried to download and re-install ifeffit from the > > disk image and it cannot install - the error says "you cannot >> continue. there is nothing to install." > >You probably need to delete the "installation receipt" by removing >the /Library/Receipt/Ifeffit-1.2.*****.pkg folder(s). Then you should >be able to do a full re-install. >After that happens, check the contents of /Library/Perl. I re-downloaded the 1.2.8 binary package from sourceforge and removed the previous receipt. Upon re-installation, athena/artemis/etc appear as applications (with icons, etc) and are properly launched either via double click or command line. I can't say what, specifically, caused it to install correctly this time, or what steps I went through that were unnecessary, but hopefully these notes will help someone else next time. Thanks for your help - now I've got to learn how to use the program. >Hope that helps. Let us know how it works out. > >Cheers, > >--Matt > -- Bradley Roberts (br2(a)u.washington.edu) Graduate Student, Department of Materials Science & Engineering Roberts Hall 302 Box 352120 University of Washington Seattle, WA 98195 206-616-7485 lab 206-543-3100 fax

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Athena
by lkh＠ensm-douai.fr 09 Feb '06

09 Feb '06

Hi, I'm working with Athena (00.8.046 version). I have two questions about xanes treatment : 1- When I open a file as xanes(E) the self absorption correction is not accessible. I must open it as mu(E). Why? 2- About Peak fit, It's possible to introduce new functions? Thank you very much. L. Khouchaf Analyse Physique Centre de Recherche de l'Ecole des Mines de Douai. Douai France. khouchaf(a)ensm-douai.fr

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Re: using FEFF8 to calculate the xanes spectra of solid solutions
by Bruce Ravel 09 Feb '06

09 Feb '06

On Thursday 09 February 2006 09:24, Valmor Mastelaro wrote: > >Hello Bruce, > > could you please help me with the following question: > > I truing to calculate the xanes spectra of Pb1-xLaxTiO3 solid solutions. I > calculated the PbTiO3 xanes spectra and is quite similar to published one. > When I substitute some Pb atoms by La atoms, even for x=15%, I only > observed few changes on the calculated spectra compared with the undoped > one. > > Please, could you verify if I´m using a correct feff imput file (in > attach)... > > thanks for your help > > Regards Hi Valmor, I hope you don't mind that I am CCing my response to the Ifeffit mailing list. Your question is one that I see often, so I think that others would benefit by seeing this discussion. In a solid solution, one expects the dopant to substitute stochastically into the lattice. That is, in the absence of some kind of structural phase transition that leads to a different crystal symmetry, we expect the dopant to enter randomly into the crystal. In your case, each Pb site in the crystal has a 15% chance of being replaced by a La atom. If we ignore La-La correlations, the probability of a Pb site being replaced by La is unaffected by the occupancy of the adjacent Pb sites. Here are the first several lines of the feff.inp file you sent me, with several lines not related to this discussion deleted: TITLE PLT10 Com lantânio,a=3.885,c=4.139 HOLE 1 1.0 POTENTIALS * ipot z label 0 22 Ti 2 3 0.01 1 8 O 2 3 3.00 2 82 Pb 3 3 0.90 3 22 Ti 2 3 0.99 4 57 La 3 3 0.10 ATOMS .00000 .00000 .00000 0 Ti .00000 .00000 .00000 -1.87041 1 axial 1.87041 -1.95921 .00000 .33980 1 Planar 1.98846 .00000 -1.95921 .33980 1 Planar 1.98846 1.95921 .00000 .33980 1 Planar 1.98846 .00000 1.95921 .33980 1 Planar 1.98846 .00000 .00000 2.15145 1 axial 2.15145 1.95921 -1.95921 1.91754 4 La 3.36956 1.95921 1.95921 1.91754 2 Pb 3.36956 -1.95921 -1.95921 1.91754 2 Pb 3.36956 -1.95921 1.95921 1.91754 2 Pb 3.36956 1.95921 -1.95921 -2.10432 2 Pb 3.47925 -1.95921 -1.95921 -2.10432 2 Pb 3.47925 1.95921 1.95921 -2.10432 2 Pb 3.47925 -1.95921 1.95921 -2.10432 2 Pb 3.47925 .00000 -3.91842 .00000 3 Ti 3.91842 .00000 3.91842 .00000 3 Ti 3.91842 3.91842 .00000 .00000 3 Ti 3.91842 -3.91842 .00000 .00000 3 Ti 3.91842 .00000 .00000 4.02186 3 Ti 4.02186 .00000 .00000 -4.02186 3 Ti 4.02186 This feff.inp file does NOT adequately represent a solid solution. The Pb sites here are NOT occupied by La 15% of the time. In this example, there is one Pb site that is occupied by La 100% of the time and all the rest are never occupied by La. That's NOT a solid solution -- that's a different crystal. Thus, this feff.inp file might be some kind of approximation of a solid solution, but probably not a very good one. Unfortunately, Feff does not allow you to put 15% of an atom at a site. Each site is either all or nothing. That doesn't mean that Feff is not helpful in the case of a solid solution -- it just means that you have to do more work. One way of better approximating a solid solution is to use a random number generator and to run Feff many times. Each time you run feff, pre-process the feff.inp file, using a random number generator to decide for *every* lead site whether it should be replaced with a La atom. If you run enough feff calculations with Pb randomly substituted in this way, the ensemble will be a good representation of a solid solution. You can add up the subsequent calculations until the sum of spectra converges. There is at least one person out there in Ifeffit-land who has done some work on approximating solid solutions in this way. He might be inspired to comment further on this topic. There is an additional issue that you are not considering in the feff.inp file that you sent me. It is quite unlikely that the La atoms rests exactly on the Pb site. Much more likely is that the La atom introduces some kind of local disorder, moving off-site, pushing surrounding atoms away or drawing them closer. Those distortions might be large enough to be significantly effect the local environment about the Ti atom. If so, ignoring them in the feff.inp file is obviously incorrect. One last thing: take a look at the PDF file of a talk I have been giving recently on multiple scattering theory: http://cars9.uchicago.edu/~ravel/talks/pimst.pdf. In section 3, I show a simple sequence of calculations on PbTiO3. One rule of thumb that I try to get across in that part of the talk is that light atoms tend to effect the XANES more than heavy atoms. I don't want to overstate this issue, but it is quite possible that the difference between Pb and La in the XANES of an oxide is pretty subtle. That is, the XANES is probably more sensitive to where the oxygen atoms are than to whether a Pb site is occupied by Pb or La. If that is the case, then, of the two issues I discuss above, the more serious is the possibility that La introduces distortions to the oxygen octahedra. Although your feff.inp file certainly does not do a complete job at modelling a solid solution, the more serious issue is probably that it does not introduce new distortions. And that is my best guess for why your feff.inp file does not seem to replicate the changes you see in your Ti-edge spectra. Hope that helps, B -- Bruce Ravel ---------------------------------------------- bravel(a)anl.gov Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007 Argonne National Laboratory phone and voice mail: (1) 630 252 5033 Argonne IL 60439, USA fax: (1) 630 252 9793 My homepage: http://cars9.uchicago.edu/~ravel EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/

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