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Re: [Ifeffit] calculation using FEFF stop after 4 SCF interactions
by Bruce Ravel 11 Jun '08

11 Jun '08

On Wednesday 11 June 2008 08:06:06 you wrote: > I observed another interesting fact concerning my calculation with FEFF. > the feff.inp file that I obatined from ATOMS gives a strange stoichiometry > for my sample Pb1Zr0.65Ti0.35O3, it gives 8 for Pb atoms and not 1 as > expected. Valmor, Michel's observation about the value of FMS is certainly a good one. Is question #3 at http://cars9.uchicago.edu/iffwiki/FAQ/RunningFeff relevant? I also want to mention to you and to everyone else on the list that it is prudent to think hard about how to provide enough information so your question can be answered. This isn't just about me being fussy -- when you ask a question of the mailing list, presumably you need an answer. The person answering needs sufficient information to form that answer. The person asking needs an answer. No one benefits by a hasty question. So, please.... think hard about how to ask questions effectively. In this case showing us the feff.inp file was certainly a good start, but it would also be very useful to see what was written to the screen while feff was running. The original crystallographic data might also be helpful -- particularly in light of the observation about the odd stoichiometry. B -- Bruce Ravel ------------------------------------ bravel(a)bnl.gov National Institute of Standards and Technology Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 My homepage: http://xafs.org/BruceRavel EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/

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Re: [Ifeffit] Ifeffit Digest, Vol 64, Issue 6
by Michel Jaouen 11 Jun '08

11 Jun '08

>Send Ifeffit mailing list submissions to > ifeffit(a)millenia.cars.aps.anl.gov > >To subscribe or unsubscribe via the World Wide Web, visit > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit >or, via email, send a message with subject or body 'help' to > ifeffit-request(a)millenia.cars.aps.anl.gov > >You can reach the person managing the list at > ifeffit-owner(a)millenia.cars.aps.anl.gov > >When replying, please edit your Subject line so it is more specific >than "Re: Contents of Ifeffit digest..." > > >Today's Topics: > > 1. calculation using FEFF stop after 4 SCF interactions (valmor) > Not too much surprising looking at your FMS card: you ask for a cluster which radius is 0! >---------------------------------------------------------------------- > >Message: 1 >Date: Tue, 10 Jun 2008 16:41:10 -0300 >From: valmor <valmor(a)ifsc.usp.br> >Subject: [Ifeffit] calculation using FEFF stop after 4 SCF > interactions >To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> >Message-ID: <6.1.1.1.1.20080610164051.08a31c48(a)if.sc.usp.br> >Content-Type: text/plain; charset="iso-8859-1" > >Dear FEFF users, > > I?m trying to calculate the XANES spectra of PbZr0.65Ti0.35O3 >cubic phase. I obtained the FEFF.inp file from atoms using the >crystallographic data that I founded on the literature. > > After starting the FEFF program (FEFF version 8.2), the >calculation stopped after 4 SFC interactions and I could not identify where >is the problem. > >>Could anyone help me please to solve this problem? I?m sending my FEFF.inp >>file in attach > > >>Thank you in advance, > > >Regards > >Valmor > >

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Re: [Ifeffit] Titanium Oxide reference spectra
by Benjamin Marchetti 10 Jun '08

10 Jun '08

Sure ..... I used them for prepeak analysis, so the data should be fine. benjamin -- Benjamin Marchetti Universität Stuttgart Institut für Physikalische Chemie Arbeitskreis Prof. Dr. H. Bertagnolli Pfaffenwaldring 55 70569 Stuttgart (Vaihingen) Telefon: (+49) 0711-685-64472 Fax: (+49) 0711-685-64443 E-Mail: b.marchetti(a)ipc.uni-stuttgart.de #F is_rutil_ref #E 1114092519 #D Tue Apr 26 10:53:43 2005 #C optics User = xasuser #O0 Slit1Lft Slit1Rgt Slit1Top Slit1Btm Slit1HGap Slit1HOff Slit1VGap Slit1VOff #O1 Slit2Top Slit2Btm Slit2VGap Slit2VOff Slit3Lft Slit3Rgt Slit3Top Slit3Btm #O2 Slit3HGap Slit3HOff Slit3VGap Slit3VOff DCM_Bragg DCM_perp DCM_para PicoPitch #O3 PicoRoll Energy MirrUp MirrDnRgt MirrDnLft MirrHeight MirrPitch MirrRoll #O4 M3Down M3UpRgt M3UpLft M3Height M3Pitch M3Roll X_Fluo y_Sample #O5 GI_axis1 GI_axis2 GI_axis3 GI_axis4 GI_axis5 GI_axis6 PicoPitch_NF PicoRoll_NF #S 1 akscan E 4.966 1.5 #D Tue Apr 26 10:56:34 2005 #T 1.5 (Seconds) #G0 0 #G1 0 #G3 0 #G4 0 #H1 7 9 9 #H2 1016.8 1167.8 1742.6 #H3 611 669 611 669 611 669 611 669 611 669 #Q #P0 5.25 4.75 1.91875 -0.71875 10 -0.25 1.2 -1.31875 #P1 0.23375 0.76625 1 0.26625 5.36125 1.63875 8.992188 -7.992188 #P2 7 -1.86125 1 -8.4922 24.238791 16.450247 36.537341 70.236 #P3 -77.056 4.81598 12.6155 12.4064 12.3626 12.5 0.35 -0.219 #P4 0.250125 0.583325 -0.083075 0.25 0 -0.87 240 33 #P5 7.085 0 0.25 0 1.448 1.478 38.5 -32.3 #N 36 #L Energy Epoch Ioni1 Ioni2 Ioni3 FluoW_1 FluoW_2 FluoW_3 FluoW_4 FluoW_5 ICR_1 ICR_2 ICR_3 ICR_4 ICR_5 OCR_1 OCR_2 OCR_3 OCR_4 OCR_5 DEAD_1 DEAD_2 DEAD_3 DEAD_4 DEAD_5 FLUO Absorption Reference e-Current Time mono_angle BPM1_5 BPM1_6 Ref_abl Monitor Seconds 4.816 413276 325492 92178 19051 0 0 0 0 0 1.3528625 2.7052661 1.3526953 2.0292295 3.378561 2.0292938 2.0289496 2.0290429 1.3528197 1.3514244 0.045677653 0.028693469 0.03337221 0.042567468 0.02434557 0 1.2616164 1.5766019 136.87377 73.266035 24.238691 -1.223314 0.40330791 -2.9281587 2 1.5 4.82101 413279 325625 93873 19432 0 0 0 0 0 8.7926286 1.3526202 6.7632531 3.3831495 9.4616713 3.3817802 0.67631012 2.7053012 1.3532598 2.7033347 0.022475854 0.015659721 0.017877676 0.062831778 0.024755247 0 1.2438036 1.5750216 136.86477 1.2564321 24.211891 -1.2240249 0.40282703 -0.31542585 2 1.5 4.82604 413281 325575 95517 19797 0 0 0 0 0 3.3819861 5.4106961 6.7643126 6.0866495 6.0827793 2.0291917 2.029011 2.705725 2.0288832 2.7034574 0.030400406 0.021501724 0.035512385 0.015145531 0.03205156 0 1.2262886 1.5737738 136.85757 1.141247 24.185041 -1.223199 0.402857 -0.24806803 2 1.5 4.83103 413284 325718 97286 20190 0 0 0 0 0 7.4402667 8.1171883 10.147732 4.0578223 6.0830013 4.7347152 2.0292971 3.3825773 3.3815186 1.3517781 0.025370467 0.031970329 0.044385597 0.013036267 0.032430984 0 1.2083769 1.5724677 136.85097 1.168855 24.158441 -1.2230242 0.40320838 -0.2617574 2 1.5 4.83602 413287 325352 98897 20585 0 0 0 0 0 4.7360799 2.0287476 4.7346627 1.3526561 7.4339231 4.059497 2.7049968 1.3527608 0.67632805 1.3516224 0.059340507 0.010033363 0.029426244 0.021609605 0.030509154 0 1.1908288 1.5695162 136.84196 1.1436861 24.131941 -1.2240686 0.40346444 -0.5914654 2 1.5 4.84102 413289 325406 100651 20970 0 0 0 0 0 3.3818607 2.0289891 4.0584009 2.0297705 7.4350004 2.7054886 2.7053188 1.3528003 1.3531803 2.0277274 0.019961352 0.013794054 0.024154009 0.052096183 0.030162315 0 1.1734145 1.5685662 136.83476 1.1366351 24.105441 -1.2235326 0.40301932 -0.19000135 2 1.5 4.84603 413292 325486 102449 21415 0 0 0 0 0 5.4143888 1.353558 0.67676324 4.7379455 8.7914013 3.383993 0.676779 1.3535265 2.0305481 2.0287849 0.028362182 0.025439249 0.023111721 0.035967202 0.023905727 0 1.1559543 1.5652735 136.82456 1.1703441 24.078941 -1.2225756 0.40331565 -0.6572335 2 1.5 4.85102 413295 325459 104319 21848 0 0 0 0 0 6.0869343 7.4403573 8.7943678 3.3823073 10.813467 2.0289781 3.3819806 4.058939 3.3823073 3.3792085 0.01982478 0.03023812 0.044113559 0.039894136 0.028781402 0 1.137783 1.5633441 136.81856 1.1800511 24.052591 -1.2228654 0.40332907 -0.38664822 2 1.5 4.85603 413297 323541 105401 22130 0 0 0 0 0 4.0833637 10.208898 10.888905 3.4032561 5.4394667 3.4028031 0.68059323 2.7222262 2.0419537 0.67993334 0.023649524 0.028575579 0.023050773 0.037121377 0.018734284 0 1.1215537 1.560838 136.80896 1.1627879 24.026191 -1.2236638 0.4038145 -0.50023122 2 1.5 4.86102 413300 325414 107914 22694 0 0 0 0 0 4.056941 1.3523535 9.4663186 2.7057316 7.4318639 2.0284705 0.67617677 2.7046625 3.3821645 2.026872 0.026767475 0.029741761 0.028011286 0.067542357 0.027934834 0 1.1037636 1.559234 136.80416 1.1373429 23.999991 -1.2234888 0.4040572 -0.32142854 2 1.5 4.86602 413303 325412 109780 23166 0 0 0 0 0 6.7634177 6.087575 5.4110284 2.0288826 8.7856928 4.0580506 2.0291917 2.7055142 2.7051768 1.351645 0.021799337 0.029967773 0.027100737 0.014604653 0.025295227 0 1.0866137 1.5557927 136.79576 1.13134 23.973791 -1.2237787 0.40357178 -0.68827293 2 1.5 4.87103 413305 325421 111645 23591 0 0 0 0 0 3.3816119 2.0289907 7.4403352 4.0575742 5.4068433 2.7052895 1.3526605 2.7055764 4.7338366 1.3517108 0.019608335 0.020933633 0.03023803 0.01076377 0.03126764 0 1.0697955 1.5544589 136.79036 1.1688809 23.947591 -1.222663 0.4038145 -0.26622066 2 1.5 4.87603 413308 325500 113616 24083 0 0 0 0 0 2.0291005 7.4406331 9.469515 4.7341452 6.0821626 1.3527337 2.7056848 2.0291818 4.0578388 2.0273875 0.024991103 0.032970255 0.028858993 0.016038248 0.024132434 0 1.0525381 1.5513181 136.78196 1.1328709 23.921491 -1.2224605 0.4038145 -0.62815341 2 1.5 4.88103 413311 325328 115552 24560 0 0 0 0 0 4.7352943 4.0590708 8.1179 4.734459 4.731401 2.0294118 2.0295354 4.7354416 0.67635129 1.3518289 0.028510701 0.034543118 0.031513409 0.010846329 0.024596065 0 1.0351133 1.5486015 136.77356 1.137496 23.895441 -1.2237787 0.4040572 -0.54332045 2 1.5 4.88603 413313 325267 117532 25040 0 0 0 0 0 5.4096058 10.818372 9.466357 2.7048541 6.7564992 2.7048029 0.67614824 2.0285051 0.67621353 1.3512998 0.0365544 0.028740392 0.031714589 0.038365986 0.036524634 0 1.0179357 1.5462361 136.76516 1.130219 23.869491 -1.2238225 0.40380107 -0.47309022 2 1.5 4.89103 413316 325142 119453 25520 0 0 0 0 0 3.3817006 12.173194 8.7938729 4.0586974 7.4344939 2.7053605 3.3814427 4.7351623 2.0293487 2.7034523 0.021853368 0.014252962 0.038379498 0.038054925 0.031781327 0 1.001339 1.5434605 136.75796 1.1300302 23.843591 -1.2236638 0.40354494 -0.55511212 2 1.5 4.89603 413319 325243 121488 26012 0 0 0 0 0 6.7645213 1.3528585 8.7943012 2.7056518 6.7580663 2.0293564 0.67642925 4.0589082 3.3820648 2.7032265 0.032376873 0.029076832 0.037218692 0.026669444 0.018728683 0 0.9847571 1.5412575 136.74896 1.1727662 23.817691 -1.2237512 0.40355836 -0.44060153 2 1.5 4.90103 413321 325238 123466 26527 0 0 0 0 0 4.0585173 1.3526506 2.7057192 2.705616 7.4350004 2.7056782 2.0289759 3.382149 0.67640399 1.3518183 0.033024252 0.019013483 0.034430778 0.030644067 0.038159612 0 0.96859141 1.5378027 136.74296 1.137449 23.791891 -1.2250697 0.4038145 -0.69095803 2 1.5 4.90604 413324 325123 125533 27032 0 0 0 0 0 6.0867433 6.7637599 6.7647665 1.3530273 6.7582216 3.3815241 2.029128 3.3823833 2.0295409 1.3516443 0.014361483 0.024721025 0.039705769 0.04516953 0.023430852 0 0.9516349 1.5355473 136.73276 1.1300809 23.766141 -1.2244734 0.40359863 -0.45018154 2 1.5 4.91102 413326 325237 127655 27583 0 0 0 0 0 4.0568949 12.845448 2.7043596 3.3805263 4.7289641 1.3522983 2.7043048 3.3804495 4.0566316 1.3511326 0.031767747 0.021087961 0.023061699 0.02546799 0.0270682 0 0.93522283 1.5321317 136.72556 1.131227 23.740541 -1.2252721 0.4028436 -0.68587374 2 1.5 4.91602 413329 325131 129744 28116 0 0 0 0 0 6.0873032 0.67642485 8.116771 2.7051849 6.0832332 2.0291011 1.3528497 2.7055903 1.3525924 2.0277444 0.020772511 0.02923889 0.025235619 0.010277477 0.036971215 0 0.9186649 1.5292245 136.71956 1.132514 23.714891 -1.2239537 0.40261425 -0.58144054 2 1.5 4.91802 413332 323505 129954 28183 0 0 0 0 0 2.0426694 4.0855214 5.4483575 4.0871132 3.4022344 1.3617796 3.4046011 4.7673128 1.3623711 1.3608938 0.013887055 0.018189711 0.036707282 0.057267345 0.029766324 0 0.91203403 1.5284616 136.71056 1.00734 23.704691 -1.2231714 0.40238487 -0.38144325 2 1.5 4.92001 413334 325411 131657 28574 0 0 0 0 0 4.0585777 5.4113857 4.0588731 3.3827183 6.7584152 2.7057185 0.67642321 3.3823942 0.67654366 0.67584152 0.030672268 0.029698516 0.037948418 0.04755076 0.024242147 0 0.90488894 1.5277028 136.70396 1.0102539 23.694491 -1.2235925 0.40319361 -0.38127639 2 1.5 4.92201 413337 325299 132416 28788 0 0 0 0 0 7.4422803 10.825117 6.0896065 3.3829417 8.7892354 4.7359965 0.67656984 2.7064918 2.7063533 1.3521901 0.025323233 0.025133848 0.032871897 0.0279206 0.035710935 0 0.89879628 1.5259898 136.69736 1.0193899 23.684291 -1.2239099 0.4027348 -0.85649695 2 1.5 4.92402 413339 325333 133317 29026 0 0 0 0 0 5.4110709 0.6763974 6.7648745 2.7058912 7.4354708 2.7055354 1.3527948 3.3824373 3.382364 1.3519038 0.024450892 0.026425457 0.039652326 0.037677695 0.040755633 0 0.89211952 1.5245378 136.68956 1.0239279 23.674041 -1.2239537 0.40246519 -0.72242666 2 1.5 4.92603 413342 325273 134169 29218 0 0 0 0 0 2.7055501 5.4111412 8.7945344 2.705624 6.0826017 1.352775 0.67639264 2.7060106 2.029218 0.67584463 0.02858832 0.029156379 0.045439153 0.031211988 0.028484325 0 0.88556463 1.5243152 136.68236 1.0168529 23.663791 -1.2239811 0.40303126 -0.11071107 2 1.5 4.92801 413344 324985 134879 29414 0 0 0 0 0 5.4113461 1 10.145857 5.4104224 7.4333103 2.7056731 0.6763125 3.3819522 3.381514 2.0272664 0.035592816 0.019986633 0.031481657 0.018661306 0.018267922 0 0.87940095 1.5229073 136.67636 1.009778 23.653691 -1.2246922 0.40311174 -0.71106711 2 1.5 4.93001 413347 325268 135933 29670 0 0 0 0 0 3.3817994 0.67635897 2.02943 3.3819715 4.054922 2.0290797 1.3527179 2.7059066 3.3819715 0.67582033 0.024774518 0.024720403 0.042193164 0.030021722 0.025565335 0 0.87248734 1.5220257 136.67036 1.0108659 23.643491 -1.2235763 0.40259913 -0.44082288 2 1.5 4.93201 413349 324966 136642 29877 0 0 0 0 0 2.0312118 1.3541291 8.8024306 4.7403288 6.7654732 2.0312118 2.0311937 2.0313301 2.0315695 1.3530946 0.02507124 0.024177731 0.030946723 0.042562404 0.027621392 0 0.86635619 1.5202754 136.66016 1.0618598 23.633341 -1.222794 0.40313857 -0.87513483 2 1.5 4.93402 413352 324985 137596 30104 0 0 0 0 0 4.0580034 0.67642394 1.3527761 3.3832704 5.4071415 2.7053356 1.3528479 2.0291642 2.7066163 1.3517854 0.017418158 0.03064497 0.025343432 0.06456405 0.033133627 0 0.85945717 1.5196638 136.65296 1.017221 23.623141 -1.2232864 0.40292248 -0.30428423 2 1.5 4.93603 413354 325338 138570 30380 0 0 0 0 0 4.0579321 0.67633262 4.058581 4.0575336 4.731465 2.028966 1.3526652 1.3528603 1.3525112 0.67592357 0.01890522 0.020473991 0.034863412 0.0089786996 0.040483776 0 0.85348903 1.5175911 136.64816 1.051033 23.612941 -1.2233301 0.40292248 -1.0311871 2 1.5 4.93801 413357 325315 139473 30600 0 0 0 0 0 2.7065394 0.67659419 4.7365747 2.02991 4.7325065 1.3532697 1.3531884 2.0299606 1.3532733 2.0282171 0.035090329 0.029002776 0.03779594 0.035360888 0.032899207 0 0.84692291 1.516871 136.63916 1.0495172 23.602891 -1.2235326 0.40292248 -0.3636822 2 1.5 4.94001 413359 325004 140195 30795 0 0 0 0 0 4.7351008 6.7656544 3.3823311 2.0294245 6.0829486 1.3528859 2.0296963 2.0293987 1.3529496 2.0276495 0.023263057 0.041279339 0.026725632 0.027942961 0.021676464 0 0.84080318 1.515682 136.63076 1.052633 23.592741 -1.2233738 0.40317883 -0.59452685 2 1.5 4.94202 413362 325039 141075 31013 0 0 0 0 0 4.7346537 1.3526561 8.1171927 6.7626347 6.083271 3.3818955 2.0289842 2.7057309 2.0287904 0.675919 0.027398204 0.019878924 0.035377272 0.010358115 0.039835141 0 0.83465351 1.5148852 136.62536 1.0577941 23.582541 -1.2236638 0.40270635 -0.39640749 2 1.5 4.94402 413365 325012 141929 31256 0 0 0 0 0 2.7057031 2.7056745 6.7639283 0.67627701 3.3792862 3.3821288 3.3820932 4.058357 1.352554 0.67585724 0.03045577 0.029454948 0.025586987 0.0085191958 0.027296011 0 0.82853517 1.5131156 136.61636 1.0616789 23.572441 -1.2239099 0.40323252 -0.88480881 2 1.5 4.94602 413367 325143 142869 31471 0 0 0 0 0 4.7346781 0.67643913 1.3528471 2.7051695 6.0831871 3.3819129 1.3528783 2.0292707 2.0288771 1.3518194 0.027100899 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-0.45792712 1.6349748 129.81041 0.9586416 19.759041 -1.2275791 0.39960754 -0.88413575 2 5.8522362 5.85195 415847 1208177 1922802 376033 0 0 0 0 0 4.1756748 6.6121067 7.3081846 3.3058474 7.1325593 2.2618238 1.2180197 2.0880527 2.0879036 1.5656838 0.022911076 0.032283327 0.033215674 0.026056038 0.032554452 0 -0.46467089 1.6318619 129.79181 0.96491374 19.746691 -1.2277808 0.40091476 -0.88686873 2 5.8580004 5.85541 415854 1209031 1936764 379951 0 0 0 1 0 4.8635905 5.9061089 6.7748944 2.9527961 7.120468 3.8213925 1.9107999 2.6057286 2.2580206 1.2156897 0.02684559 0.032221904 0.035764427 0.0235184 0.03079145 1.0816036e-06 -0.47119933 1.6287315 129.77441 0.97338213 19.734541 -1.228114 0.3997139 -0.90472532 2 5.8637589 5.85892 415861 1209924 1951277 383903 0 1 0 0 0 5.2108305 6.6000033 4.6896272 4.1691032 6.7728844 3.1264983 2.0842116 2.0842788 1.910839 1.736637 0.029420944 0.023642095 0.026837138 0.03995761 0.034289124 2.6172443e-06 -0.47792648 1.6258494 129.75761 0.96246821 19.722241 -1.2281046 0.39997006 -0.82111924 2 5.8695118 5.86241 415868 1210913 1965470 387949 0 0 0 0 0 3.8148726 7.6291701 6.0689834 4.5084752 6.0676118 2.0808396 2.254073 2.0807943 2.0808347 1.2135224 0.034417941 0.026922552 0.032268471 0.034209919 0.032573027 0 -0.48435678 1.6226128 129.73781 0.97896495 19.709991 -1.2282799 0.40023954 -0.92739219 2 5.875259 5.86592 415875 1211723 1980181 392027 0 0 0 0 1 5.7221113 7.2823245 5.722072 4.3360299 7.2813564 2.9477543 1.9072755 3.1211302 2.601618 2.0803875 0.029183484 0.024246559 0.028497031 0.054485166 0.032151282 2.8884489e-06 -0.49114494 1.6196128 129.71921 0.96373641 19.697741 -1.2280342 0.40022623 -0.85469376 2 5.8810006 5.86945 415882 1212964 1995245 396105 0 0 0 0 0 4.5002443 6.0585879 5.8855612 3.6353652 6.230012 2.7693811 1.7310251 2.9427806 2.0773515 1.2113912 0.023789078 0.033147358 0.034400216 0.038982442 0.027403373 0 -0.4976999 1.6168428 129.70181 0.96357533 19.685391 -1.2284114 0.40075193 -0.78470751 2 5.8867367 5.87296 415888 1213958 2010151 400320 0 1 0 0 0 5.1842101 5.5292684 6.7390246 3.1105781 7.9464324 3.1105261 1.5551067 2.5919325 2.2465286 2.4184794 0.034983463 0.024964156 0.028363806 0.036690186 0.023445674 2.928895e-06 -0.50432375 1.6137009 129.68741 0.97123496 19.673141 -1.2287886 0.40009615 -0.89512987 2 5.8924671 5.87649 415895 1214613 2024208 404298 0 0 0 0 0 5.5296434 4.8382894 5.0113016 3.1108127 8.6380473 3.1104244 2.2463487 1.9008386 1.3825834 2.7641751 0.030499334 0.02742441 0.031722401 0.042985603 0.028496265 0 -0.51075301 1.6107816 129.66881 0.96937104 19.660841 -1.2303067 0.39951935 -0.82700658 2 5.898192 5.88002 415902 1216001 2039775 408653 0 1 0 0 0 5.5202603 5.8658206 6.3833089 4.1402552 8.7967931 2.9326383 1.2076689 2.7603498 2.2426383 2.0698337 0.025309718 0.034588304 0.033277572 0.026765316 0.034029112 3.9943576e-06 -0.5172719 1.6077284 129.65021 0.96707779 19.648541 -1.2309916 0.39903535 -0.86491803 2 5.9039113 5.88356 415909 1216822 2054858 412867 1 0 0 0 1 6.3823624 5.3471762 6.382834 4.484696 6.2085608 3.7949182 1.7248956 2.4151264 2.7598129 1.8970602 0.027604414 0.023672592 0.034971428 0.022934515 0.029046457 4.0717093e-06 -0.5239642 1.6048365 129.63161 0.93391988 19.636241 -1.2299647 0.39880656 -0.81691635 2 5.9096251 5.88712 415916 1218423 2071294 417529 0 0 0 0 0 5.6827793 3.6161784 6.888233 2.7549619 5.8534437 3.6163141 1.7219897 2.927499 1.7218512 1.3772809 0.031530034 0.027756487 0.031743506 0.019761777 0.026800419 0 -0.53061613 1.6015748 129.61361 0.97326677 19.623891 -1.2304918 0.39819927 -0.91621034 2 5.9153333 5.89066 415923 1219492 2086289 421766 0 0 0 0 0 5.6829101 4.1329939 8.4376757 3.4445301 6.3707458 2.7553503 0.8610404 2.582962 2.7556241 1.5496409 0.03309341 0.032335938 0.026159113 0.043002512 0.03864915 0 -0.53695251 1.5986915 129.59621 0.96648373 19.611591 -1.2313293 0.39850746 -0.81449096 2 5.9210361 5.89424 415930 1219861 2100745 426064 0 0 1 0 0 5.1571362 6.8756691 6.1885187 4.9848645 7.5623213 1.8909499 2.2345924 2.9223561 2.4064863 2.5780641 0.028629928 0.021164536 0.027901264 0.021281392 0.030877939 1.7359741e-06 -0.54355513 1.5954578 129.57701 0.96727168 19.599191 -1.2306212 0.39803635 -0.9032843 2 5.9267334 5.89781 415937 1221243 2116787 430717 0 0 0 1 0 5.6630742 8.2370117 4.4620007 4.6340345 6.8623676 3.2605579 2.2308573 2.059385 1.88794 0.85779595 0.028367932 0.026089622 0.03251281 0.041543706 0.020087808 2.0098747e-06 -0.55003018 1.5922034 129.55901 0.97499188 19.586841 -1.2314788 0.398142 -0.91158624 2 5.9324252 5.90137 415944 1222383 2132383 435026 0 1 0 3 0 4.1184917 5.3196947 5.4918214 3.4318816 5.8335353 2.2308497 1.3728244 2.7459107 1.7159408 0.85787283 0.025911157 0.025478824 0.034996941 0.020242834 0.030207416 8.0784828e-06 -0.5564379 1.5895896 129.54041 0.96254255 19.574541 -1.2306378 0.39815521 -0.73420697 2 5.9381115 5.90495 415950 1223413 2148549 439645 0 2 0 2 0 3.7688086 6.6811252 7.1954913 5.1397297 6.3376175 2.2270233 2.0557308 3.5977457 2.5698648 1.3702957 0.02703786 0.027880471 0.033881539 0.035710622 0.036305333 8.5825473e-06 -0.56314824 1.5865804 129.52241 0.96866956 19.562191 -1.2305679 0.39873229 -0.84055497 2 5.9437924 5.90857 415957 1224604 2164569 444274 0 0 0 0 0 5.8251323 4.7969285 5.8254449 3.0841641 6.5088474 2.9125662 2.3984642 3.2553957 2.0561094 0.85642729 0.029095466 0.024114712 0.034446182 0.037864878 0.02657527 0 -0.56960374 1.5835351 129.50681 0.97025511 19.549741 -1.2309884 0.39851645 -0.84126279 2 5.9494679 5.91214 415964 1225244 2178098 448789 0 0 0 0 0 5.6436203 4.9593697 6.4987107 3.0783472 7.3526554 3.5913947 2.2231657 2.7362992 2.2232507 1.3679359 0.028024377 0.024447676 0.027949155 0.028297934 0.033912137 0 -0.57531201 1.5796545 129.48761 0.97515199 19.537441 -1.2308309 0.39886465 -1.0870032 2 5.955138 5.91576 415971 1225782 2195508 453259 0 0 0 1 1 5.3017963 3.5911559 8.0383558 5.1302498 6.839076 2.736411 1.3680594 4.2757212 1.8810916 1.3678152 0.030739798 0.020091587 0.032586307 0.020625021 0.023471869 6.3039535e-06 -0.58283445 1.577705 129.46661 0.96944129 19.524991 -1.2311379 0.39919977 -0.53851547 2 5.9608027 5.91938 415978 1227432 2213470 458471 0 0 0 0 1 5.2925412 4.6097929 5.1220554 5.9752086 6.9987898 2.3901799 1.5365976 2.9024981 2.7315239 2.2191285 0.026304377 0.029765816 0.031008381 0.022269449 0.032817503 2.5694671e-06 -0.58963724 1.5744197 129.4522 0.97155992 19.512591 -1.2307788 0.39848575 -0.90756046 2 5.966462 5.92299 415985 1228277 2229095 463182 0 3 0 0 0 5.9755057 7.8536719 5.8052927 3.0733334 6.4869388 3.5853034 2.219516 2.7319025 1.5366667 1.5363802 0.027198763 0.029110404 0.036040121 0.034217224 0.036851543 8.6425005e-06 -0.5959833 1.5712309 129.4354 0.95906313 19.500191 -1.2298851 0.39906337 -0.8833163 2 5.9721159 5.9266 415992 1229263 2245776 468073 1 1 0 1 1 5.7949403 8.180974 7.8401765 5.1137171 6.6455684 3.238349 3.0678652 3.0678951 2.2159441 2.5559879 0.029762329 0.028303805 0.029305683 0.040237815 0.028202166 7.6174363e-06 -0.60263632 1.5681821 129.4168 0.96471748 19.487841 -1.2307966 0.39882089 -0.84453083 2 5.9777645 5.93026 415999 1230164 2261785 472851 0 0 0 1 0 6.1357547 7.3285474 7.8396527 3.9197066 7.8382116 3.5791903 2.045176 2.7268357 2.2154864 2.2151468 0.030586437 0.02691292 0.024513891 0.021460583 0.027499982 1.4382072e-06 -0.60900683 1.5651293 129.3976 0.96400615 19.475341 -1.2311038 0.39887389 -0.83411354 2 5.9834078 5.93389 416006 1230829 2277182 477470 0 0 3 0 1 4.4243857 6.8063668 6.9764087 3.0626833 7.1450074 2.5525302 1.5314325 2.5523446 1.5313416 2.0414307 0.031694611 0.026108043 0.02447493 0.020228866 0.023544592 9.5057884e-06 -0.61525079 1.5621927 129.3802 0.96449318 19.462941 -1.230499 0.39945178 -0.8089844 2 5.9890457 5.93754 416013 1232499 2295712 482747 0 0 0 1 0 4.585747 8.3230314 8.1531963 3.7367329 7.302176 2.8873222 2.378009 3.2273069 2.0382179 2.0378166 0.024776106 0.03378232 0.034087951 0.030087461 0.03251181 1.4874928e-06 -0.62199922 1.5593056 129.3604 0.97493663 19.450491 -1.2306746 0.39927555 -0.7909739 2 5.9946784 5.9412 416020 1233390 2311780 487589 1 1 0 2 0 4.7561708 5.7750442 5.2655677 3.7372361 5.2643859 2.8876751 1.1889797 2.3779983 2.5481155 1.1887323 0.030768581 0.02548406 0.027141409 0.037316492 0.027176053 7.6517039e-06 -0.62825131 1.5563002 129.3442 0.97336335 19.438041 -1.2303151 0.39934191 -0.82114084 2 6.0003057 #F is_anatas_ref #E 1114092519 #D Tue Apr 26 08:53:02 2005 #C optics User = xasuser #O0 Slit1Lft Slit1Rgt Slit1Top Slit1Btm Slit1HGap Slit1HOff Slit1VGap Slit1VOff #O1 Slit2Top Slit2Btm Slit2VGap Slit2VOff Slit3Lft Slit3Rgt Slit3Top Slit3Btm #O2 Slit3HGap Slit3HOff Slit3VGap Slit3VOff DCM_Bragg DCM_perp DCM_para PicoPitch #O3 PicoRoll Energy MirrUp MirrDnRgt MirrDnLft MirrHeight MirrPitch MirrRoll #O4 M3Down M3UpRgt M3UpLft M3Height M3Pitch M3Roll X_Fluo y_Sample #O5 GI_axis1 GI_axis2 GI_axis3 GI_axis4 GI_axis5 GI_axis6 PicoPitch_NF PicoRoll_NF #S 1 akscan E 4.966 2.0 #D Tue Apr 26 08:56:23 2005 #T 2 (Seconds) #G0 0 #G1 0 #G3 0 #G4 0 #H1 7 9 9 #H2 1015 1175.7 1740.6 #H3 611 669 611 669 611 669 611 669 611 669 #Q #P0 5.25 4.75 1.91875 -0.71875 10 -0.25 1.2 -1.31875 #P1 0.23375 0.76625 1 0.26625 5.36125 1.63875 8.992188 -7.992188 #P2 7 -1.86125 1 -8.4922 24.238791 16.450247 36.537341 70.236 #P3 -77.056 4.81598 12.6155 12.4064 12.3626 12.5 0.35 -0.219 #P4 0.250125 0.583325 -0.083075 0.25 0 -0.87 240 33 #P5 7.085 0 0.25 0 1.448 1.478 38.5 -32.3 #N 36 #L Energy Epoch Ioni1 Ioni2 Ioni3 FluoW_1 FluoW_2 FluoW_3 FluoW_4 FluoW_5 ICR_1 ICR_2 ICR_3 ICR_4 ICR_5 OCR_1 OCR_2 OCR_3 OCR_4 OCR_5 DEAD_1 DEAD_2 DEAD_3 DEAD_4 DEAD_5 FLUO Absorption Reference e-Current Time mono_angle BPM1_5 BPM1_6 Ref_abl Monitor Seconds 4.81599 406066 512370 190603 37270 0 0 0 0 0 3.0482136 2.5401191 7.1123523 1.5242889 6.092808 2.0321424 1.5240715 2.5401258 1.0161926 1.015468 0.02600349 0.023606205 0.02395156 0.03794938 0.027510444 0 0.98885429 1.632004 162.00651 73.203595 24.238741 -1.199903 0.41088386 -2.9984895 2 2 4.82102 406069 512786 194042 38051 0 0 0 0 0 6.6041594 2.0322535 4.5719887 1.5241672 4.5697981 4.5721104 1.5241901 2.5399937 2.5402786 0.50775535 0.0236666 0.033783789 0.020984935 0.03228043 0.0338445 0 0.97178397 1.6291473 161.99511 1.2102761 24.211841 -1.1982801 0.41044033 -0.56794276 2 2 4.82604 406072 512536 197293 38802 0 0 0 0 0 5.5867748 2.0316663 7.6181235 3.0475713 4.5681077 2.5394431 1.5237498 3.0472494 2.0317142 1.015135 0.029589822 0.035093706 0.026990174 0.037490216 0.027034718 0 0.95468102 1.6262181 161.97891 1.1317179 24.185041 -1.1997199 0.41022533 -0.58349075 2 2 4.83104 406075 512279 200656 39577 0 0 0 0 0 2.5401212 3.0484744 5.0798893 2.0319611 7.6159775 2.0320969 1.0161581 1.5239668 2.0319611 2.0309273 0.023260929 0.03417071 0.016373713 0.01653626 0.026596904 0 0.9372774 1.6233439 161.96151 1.1301711 24.158391 -1.2010341 0.4112626 -0.57485682 2 2 4.83603 406078 512302 204065 40369 0 0 0 0 0 5.5905058 9.1476261 8.6392912 4.5736327 8.126809 1.5246834 2.5410073 3.0491616 1.0163628 3.0475534 0.03127555 0.025971343 0.024487765 0.022170952 0.032434593 0 0.92047572 1.6203764 161.94891 1.13062 24.131891 -1.2020231 0.41077805 -0.59467952 2 2 4.84103 406082 512457 207621 41196 0 0 0 0 0 4.5723417 5.0803724 3.5560035 1.523951 6.0925878 2.5401898 1.5241117 2.032002 1.0159673 1.5231469 0.029273568 0.02905012 0.021858394 0.018526643 0.026535162 0 0.9035025 1.6173731 161.93511 1.1300828 24.105391 -1.2031079 0.41032072 -0.60065377 2 2 4.84603 406085 512435 211208 42033 0 0 0 0 0 5.0805542 8.1287248 4.5732395 4.0636035 6.6008852 3.5563879 2.0321812 3.556964 1.0159009 1.5232812 0.029538607 0.027506996 0.045710322 0.0088160736 0.032322563 0 0.88633044 1.6143884 161.92491 1.12958 24.078941 -1.2017468 0.41084628 -0.59694643 2 2 4.85102 406088 512781 215006 42936 0 0 0 0 0 5.0805769 8.1283448 10.161625 3.5562867 6.0926212 2.0322307 1.0160431 4.0646498 1.0160819 1.0154369 0.026959263 0.019807748 0.031469638 0.023607001 0.020892156 0 0.86918292 1.6109553 161.91411 1.1293309 24.052591 -1.2015741 0.4113719 -0.6879972 2 2 4.85603 406091 512358 218406 43750 0 0 0 0 0 1.0161263 1.5241266 8.1285084 4.5729272 6.0926583 1.0161263 1.0160844 3.5562224 1.016206 1.5231646 0.033743158 0.029720625 0.027709365 0.041666235 0.0272256 0 0.85266788 1.6078641 161.90031 1.129806 24.026191 -1.2037552 0.41090088 -0.61700531 2 2 4.86103 406094 512673 222118 44647 0 0 0 0 0 3.5564038 5.5879044 7.1126428 4.0643764 4.5695643 2.0322307 0.50799131 2.0321837 1.5241412 1.0154587 0.032686736 0.019603452 0.030289513 0.030533295 0.028748355 0 0.83642944 1.6044217 161.88291 1.129678 23.999941 -1.2017152 0.41017377 -0.68848937 2 2 4.86603 406097 512533 225753 45558 0 0 0 0 0 5.5883972 4.064383 8.6372387 9.1444288 7.1082876 2.0321444 2.0321915 3.5565101 5.0802382 2.0309393 0.023484904 0.025821316 0.030697329 0.02114847 0.025094942 0 0.81992362 1.6004552 161.86911 1.131134 23.973741 -1.2006357 0.41148127 -0.79328292 2 2 4.87102 406100 512445 229627 46456 0 0 0 0 0 3.5564103 9.1452856 6.60415 3.5568079 8.6336628 1.5241759 1.5242143 1.5240346 2.5405771 2.0314501 0.027771762 0.030291033 0.018446407 0.038885021 0.049967837 0 0.80273713 1.5979506 161.85591 1.132086 23.947641 -1.1992454 0.4107677 -0.50192716 2 2 4.87603 406104 512501 233373 47428 0 0 0 0 0 8.6364471 3.0481906 6.0959118 4.5727812 5.0767678 5.080263 2.5401589 2.0319706 4.0646944 2.0307071 0.024357838 0.025414281 0.017755101 0.036324001 0.016302751 0 0.78666463 1.5934253 161.84211 1.12905 23.921491 -1.1977084 0.4110511 -0.90326646 2 2 4.88102 406107 512067 237176 48343 0 0 0 0 0 5.5869076 4.0629068 6.602984 1.5243527 5.5834524 3.0474042 1.52359 3.0475311 2.0324703 2.5379329 0.023438033 0.016004122 0.027581537 0.066091705 0.022368244 0 0.76965299 1.590481 161.82891 1.1301389 23.895491 -1.2023065 0.41159069 -0.59002255 2 2 4.88602 406110 511954 241002 49284 0 0 0 0 0 4.0641766 3.5566026 8.63756 2.0327508 7.1085604 2.5401103 0.50808608 3.0485506 1.5245631 0.50775432 0.022773354 0.035328814 0.036466517 0.055320017 0.030881065 0 0.75342955 1.5872057 161.81871 1.1284261 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0.031590173 0.027839229 0 -0.77997082 1.6916574 150.18385 0.93701937 19.929541 -1.2149878 0.41313718 -0.99471752 2 7.6945774 5.8038 409182 1834915 4029560 744578 0 0 0 0 0 5.0284459 3.8374748 6.3519749 3.8371827 7.1447718 2.5142229 2.3818809 1.8526594 2.6463329 2.7785224 0.02535694 0.024753678 0.029346927 0.017133547 0.030061342 0 -0.78665903 1.6885949 150.15325 0.92954987 19.917441 -1.2170506 0.41308218 -0.9060785 2 7.7023712 5.80719 409191 1837281 4061296 752783 0 0 0 0 0 5.683226 3.7003532 5.2866581 2.3788253 7.5318931 4.0972094 1.9823321 3.1719949 1.4537265 1.4535232 0.034091848 0.024584276 0.032897452 0.025715247 0.028020191 0 -0.79321537 1.6854804 150.12025 0.93767486 19.905291 -1.2170649 0.41256926 -0.91871536 2 7.7101571 5.81058 409200 1838746 4091122 760620 0 0 0 0 0 3.9592263 5.8073312 6.3352416 4.0912162 7.5223381 2.2435615 2.639696 2.7716682 1.9796208 1.5836501 0.021242166 0.029253941 0.028800046 0.021606342 0.034927229 0 -0.79973544 1.6824406 150.09085 0.93084002 19.893191 -1.2155997 0.4123677 -0.89668406 2 7.7179351 5.814 409208 1839184 4118416 768056 0 0 0 0 0 5.4112471 6.20296 5.543608 3.5636789 6.7297382 2.7716143 2.9035132 3.0357853 2.6397622 1.9793348 0.02716383 0.024319077 0.033982795 0.032045831 0.024146162 0 -0.80614663 1.6793613 150.05845 0.92472255 19.880991 -1.2183211 0.4123677 -0.90040749 2 7.7257053 5.81742 409217 1839486 4147365 776041 0 0 0 1 0 6.194556 5.6672979 7.776631 4.4815103 6.9848636 3.2949766 1.7133691 3.5587972 2.8998008 1.9768482 0.020876716 0.019785647 0.027133228 0.028503655 0.03059108 8.4015564e-07 -0.81298701 1.6760231 150.02425 0.92839544 19.868841 -1.2184661 0.41225794 -0.97606353 2 7.7334676 5.82083 409226 1841717 4179169 784568 0 0 1 0 0 5.1339429 5.5284864 7.8981446 4.4755392 6.4490488 3.1593495 1.9744594 4.7388868 3.4224711 1.4477457 0.031582349 0.024812944 0.028687191 0.026997471 0.028256105 9.0495264e-07 -0.81941413 1.6727345 149.99065 0.92918481 19.856691 -1.2201792 0.41325614 -0.96441756 2 7.7412222 5.82425 409234 1844239 4212208 793087 0 0 0 1 0 5.7843761 7.0988539 6.8356678 4.2068597 8.5437127 3.5495035 2.1033641 3.8121993 2.4978229 2.7602764 0.029038481 0.026883113 0.02301396 0.030021535 0.029475151 9.1322791e-07 -0.82592025 1.6698093 149.96245 0.92980885 19.844541 -1.2167304 0.41345754 -0.85529969 2 7.7489691 5.82769 409243 1845782 4243923 801494 0 0 0 0 0 3.9436508 8.6768283 5.7842155 3.5492596 7.2291156 2.4976455 3.0237432 2.36627 2.6290812 1.8401385 0.023754997 0.032938891 0.02711419 0.023013768 0.028418264 0 -0.83258504 1.6667659 149.92945 0.92632886 19.832341 -1.2193703 0.41333866 -0.88472643 2 7.7567082 5.83112 409252 1846981 4268166 808802 1 0 0 0 1 4.3326923 6.8268952 7.4836041 4.8576819 6.6948473 2.8884615 3.4134476 3.4135738 3.4135062 1.7065297 0.031320948 0.02579259 0.029488662 0.027525119 0.031331399 2.9361845e-06 -0.83763181 1.6633854 149.90065 0.92570258 19.820191 -1.2195652 0.41331115 -0.98556997 2 7.7644396 5.83457 409261 1848177 4328955 824482 0 0 0 0 0 4.5894337 4.8515247 7.4738442 3.2778179 7.6039358 2.7536602 2.4913235 4.1958424 2.2289162 2.0976374 0.032816933 0.029466437 0.027778079 0.022167699 0.030379122 0 -0.85112643 1.6583261 149.86345 0.92831481 19.807991 -1.2180987 0.41354009 -1.4664415 2 7.7721633 5.83803 409269 1849036 4336374 826254 0 0 0 0 0 4.0594532 8.6420214 8.3807148 3.9286245 6.5462597 2.7499522 2.2259752 3.1427681 1.7024039 1.5711023 0.03032815 0.022389747 0.029218035 0.033412401 0.027663526 0 -0.85237409 1.6578916 149.83225 0.92813472 19.795741 -1.2165851 0.41292191 -0.12560125 2 7.7798793 5.8415 409278 1851654 4369064 835150 0 1 0 0 1 5.4925188 6.7999434 6.0160715 3.5309916 7.3224836 3.2693564 2.6153628 2.7464674 2.2232169 2.2228968 0.027950553 0.023270144 0.035522881 0.030387509 0.032604631 3.1831636e-06 -0.8584695 1.6546927 149.80165 0.97288128 19.783491 -1.2164518 0.41386541 -0.92185407 2 7.7875877 5.84496 409287 1852653 4402612 844091 0 1 0 0 0 4.9699038 4.9697564 6.8004008 4.3149239 7.5834721 3.2696735 3.4003596 3.9233082 3.399637 2.0919923 0.037546738 0.034576376 0.029885506 0.013328862 0.02546758 7.8888948e-07 -0.86557934 1.651693 149.76684 0.92695058 19.771291 -1.2168648 0.4134625 -0.86698168 2 7.7952884 5.84843 409295 1855502 4438842 853683 0 0 0 0 1 5.0935858 4.4404741 4.701899 4.8326906 7.0515142 2.7427001 1.436624 3.2652077 2.8734917 1.4364196 0.029068224 0.027109716 0.03177357 0.035575672 0.029418494 2.6456942e-06 -0.87223825 1.6485889 149.73444 0.92814638 19.759091 -1.2164962 0.41378794 -0.89455082 2 7.8029816 5.85192 409304 1855751 4469363 862373 0 0 0 1 0 5.7390647 4.4347593 5.2173402 4.4344019 7.1727359 3.3912655 2.3478138 2.7391036 2.6084717 0.78248028 0.028206202 0.028821675 0.028393967 0.020763171 0.029489639 9.1607118e-07 -0.87895643 1.6453133 149.70144 0.92978987 19.746791 -1.2164981 0.41367775 -0.93856731 2 7.8106672 5.8554 409313 1857127 4501290 871404 0 0 0 0 0 4.9499249 5.4711379 6.7743524 3.6476056 6.9029201 2.865746 2.7355689 2.4752441 2.3448893 1.8234129 0.026216138 0.029279081 0.037571943 0.034212085 0.029935516 0 -0.88533335 1.6420136 149.66964 0.93192778 19.734591 -1.216172 0.41374661 -0.94818472 2 7.8183452 5.8589 409322 1858131 4532863 880016 0 1 0 0 0 3.6474203 7.8157809 6.7737096 3.7777404 6.5120538 2.3447702 2.4749973 2.214482 2.6053382 1.4326518 0.029539418 0.027992331 0.028476774 0.03098754 0.027909517 1.6995006e-06 -0.8917826 1.6391689 149.63964 0.93496633 19.722291 -1.2171191 0.41321075 -0.81275966 2 7.8260157 5.8624 409330 1859714 4567253 889483 0 0 1 0 0 3.9028884 3.6423632 6.375081 3.9031506 6.5039601 2.4718293 2.3415192 4.0332145 3.2526255 1.4308712 0.028382985 0.019278825 0.034089986 0.035130454 0.031301696 8.4993992e-07 -0.89848922 1.6360268 149.60784 0.93393925 19.710041 -1.2155963 0.41358641 -0.89774987 2 7.8336787 5.8659 409339 1861567 4602426 899244 0 0 0 0 0 4.4173559 4.5475929 8.5748615 4.1573377 6.2359988 2.9882113 2.3387621 3.5078979 2.5983361 1.818833 0.024802628 0.031712779 0.024740279 0.020604587 0.036528436 0 -0.90516495 1.6327844 149.57184 0.93088094 19.697791 -1.2191141 0.41380689 -0.92639702 2 7.8413342 5.86944 409348 1862686 4634603 908336 0 0 1 0 0 4.8073829 8.1854231 6.1063433 3.2482135 6.3657021 2.8584439 2.4686197 3.1181328 2.4686422 1.0392983 0.031239657 0.029758927 0.025805113 0.03066815 0.034647421 1.0513491e-06 -0.91153101 1.6296915 149.53944 0.92121374 19.685441 -1.2186877 0.41396832 -0.87371665 2 7.8489822 5.87293 409357 1863516 4667858 917547 1 0 0 1 0 5.9688536 6.4877211 7.1369406 5.1903611 7.1351093 3.7629729 2.2058252 3.3738265 2.9844576 2.0756681 0.0289368 0.026415042 0.032688307 0.029958998 0.023458755 1.7844426e-06 -0.91823527 1.6267518 149.50944 0.92204131 19.673241 -1.2152404 0.41382587 -0.84232069 2 7.8566228 5.87649 409366 1864378 4699319 926789 0 0 0 0 0 5.9611409 8.9421363 9.2012667 4.1469831 6.9965844 3.3693405 3.1103083 3.1102873 3.6286102 2.2026284 0.028832071 0.033573701 0.032900027 0.031283213 0.027013896 0 -0.92449012 1.623447 149.47704 0.92653602 19.660841 -1.2182134 0.41342615 -0.92831697 2 7.864256 5.88001 409374 1867040 4735859 936960 1 0 0 0 0 4.7886214 4.1414568 7.6355279 3.1061445 6.9872748 2.9767106 1.8118873 4.0118876 1.682495 1.5527277 0.029301783 0.027987244 0.024281678 0.029679585 0.02386891 8.6162892e-07 -0.93080884 1.6202778 149.44284 0.9303472 19.648591 -1.217994 0.41366398 -0.90032603 2 7.8718817 5.88354 409383 1868444 4771280 946946 0 2 0 0 1 5.5651834 5.3059797 7.7650104 5.1774645 8.1523084 2.7178803 2.3294545 3.8825052 2.2004224 2.5880344 0.030114227 0.023391435 0.025482277 0.040734055 0.030574871 4.1240495e-06 -0.93750861 1.6171278 149.40804 0.92334895 19.636291 -1.2167513 0.41363357 -0.89234843 2 7.8795001 5.88709 409392 1870378 4807615 957135 0 1 1 0 0 6.8505059 4.6531007 8.1431914 4.5240376 6.7200792 4.2654093 2.0680447 4.1362242 2.1973897 1.5507875 0.029263899 0.027713289 0.030974724 0.031879252 0.028829995 2.2555601e-06 -0.94406057 1.614012 149.37564 0.93149907 19.623991 -1.2174187 0.41466645 -0.87771029 2 7.8871111 5.89068 409401 1870231 4837158 966155 0 0 0 1 0 4.9053509 6.9709422 7.1001199 4.2604109 8.0027661 2.7108518 2.5818304 3.4855134 2.5820672 3.2269218 0.02848822 0.031079571 0.032256532 0.040226743 0.035704231 8.8224396e-07 -0.95026541 1.6107584 149.34684 0.92304328 19.611541 -1.2173977 0.41375195 -0.90629261 2 7.8947148 5.89424 409410 1872156 4874092 976560 0 2 0 0 2 5.8014714 9.0242565 6.5749989 3.7384469 8.5085264 3.8676476 3.9964565 2.836274 3.222799 2.5783413 0.02792576 0.025121206 0.027920598 0.02047617 0.040426344 5.9376083e-06 -0.95684312 1.6076529 149.31204 0.93083373 19.599191 -1.2159219 0.41357635 -0.87231546 2 7.9023112 5.89781 409418 1873419 4908713 986590 2 0 0 1 0 5.5433878 8.3793665 7.4774081 3.6097015 7.4761971 3.7385639 3.2228333 3.3519416 2.1916045 2.3201991 0.024852814 0.02275459 0.028600759 0.026311787 0.028745567 2.4621166e-06 -0.96324669 1.6045125 149.28263 0.9177968 19.586841 -1.2191626 0.41316887 -0.87966441 2 7.9099002 5.90137 409427 1875225 4945163 996987 1 0 0 0 0 5.665216 5.5364138 7.3389773 3.9913344 7.3382332 3.6051375 2.060061 4.1201276 2.4463017 2.3173368 0.028234534 0.027395285 0.027524006 0.026571481 0.033686706 8.3799468e-07 -0.96968127 1.6014275 149.24723 0.92466006 19.574541 -1.2191045 0.41293086 -0.86658428 2 7.917482 5.90495 409436 1876930 4982587 1007728 1 1 1 0 0 5.7867036 5.0146012 6.6865823 5.1435534 7.1998375 3.3434287 1.2857952 3.4718793 2.314599 2.185665 0.033447646 0.022659693 0.029349455 0.029909933 0.030434593 4.0260932e-06 -0.97631177 1.5982509 149.21423 0.92357241 19.562191 -1.2169488 0.41337799 -0.88729979 2 7.9250566 5.90855 409445 1878332 5017966 1017953 1 0 1 0 1 4.3666928 3.9810303 6.8062304 3.0819412 7.4477194 2.8255071 1.2842033 3.8525833 2.0546275 2.3113612 0.034535147 0.025357984 0.024680092 0.020581962 0.03273753 3.4788011e-06 -0.98264052 1.5952309 149.18603 0.92928812 19.549791 -1.2141121 0.41315514 -0.83889386 2 7.9326239 5.91216 409454 1878893 5041907 1026679 0 0 0 0 0 6.2846369 6.669282 6.2846495 5.0026662 8.0790977 3.9759948 2.8216193 3.0781957 2.6937434 2.3083136 0.026982141 0.025084428 0.027187297 0.039163343 0.029439115 0 -0.98710161 1.5914551 149.15243 0.94360793 19.537391 -1.2148561 0.4139015 -1.0459451 2 7.940184 5.91576 409463 1880218 5088205 1038812 0 0 0 2 0 6.2845196 6.5412427 7.0542241 4.3607853 7.1817517 3.591154 2.8217125 4.1042759 2.949943 2.1801746 0.024858827 0.028090065 0.027284819 0.027100179 0.034177415 1.5724356e-06 -0.99553739 1.5888474 149.11343 0.93375714 19.524991 -1.2145075 0.41453785 -0.72436076 2 7.9477369 5.91936 409472 1882590 5128608 1050313 1 0 2 1 0 5.5083892 5.3796029 7.301838 4.8677773 7.6847978 4.0992664 2.4336299 3.2025605 3.2024851 2.4335193 0.031537861 0.018808533 0.031783747 0.029453016 0.030426493 3.9433706e-06 -1.0021858 1.5857461 149.08103 0.93095236 19.512641 -1.2148441 0.41459287 -0.86147256 2 7.9552826 5.92299 409481 1884156 5166373 1061422 0 0 0 1 0 5.6289591 5.8848456 7.2921099 4.0935467 7.0352423 3.8379267 1.9189714 2.9424303 2.5584667 2.046616 0.026248475 0.026662864 0.026928888 0.020339621 0.028755747 8.4918659e-07 -1.0086909 1.5825614 149.05103 0.93615391 19.500191 -1.2159306 0.41444715 -0.87732395 2 7.9628212 5.92662 409489 1885079 5202570 1072107 0 2 1 0 0 5.2452091 6.6525706 6.5244777 6.3969847 6.2677488 3.4541621 2.558681 3.1982734 3.9661305 1.5349589 0.028831491 0.03048901 0.028059003 0.034893718 0.030427805 3.8406878e-06 -1.015183 1.5795269 149.01623 0.92151329 19.487791 -1.2190128 0.41451594 -0.83595406 2 7.9703527 5.93024 409498 1885897 5238583 1083055 1 0 1 1 0 6.005338 6.3878644 7.026922 4.9826277 7.1539168 3.9609676 2.8106603 3.5773421 2.427434 2.0439762 0.032483543 0.020083353 0.023930632 0.021948237 0.029423429 2.933907e-06 -1.0216475 1.5762653 148.98263 0.92254698 19.475391 -1.215708 0.41437014 -0.90098697 2 7.977877 5.93387 409507 1887109 5275418 1093748 1 0 0 0 0 5.2320068 5.9973198 5.3590138 4.7214095 7.1446013 3.317858 2.8072561 2.6795069 3.3177472 1.9137325 0.032253318 0.026456599 0.020996652 0.028895714 0.026687 8.3562904e-07 -1.0280119 1.5734476 148.95023 0.96354075 19.462991 -1.216892 0.41422427 -0.77622659 2 7.9853943 5.93753 409516 1888770 5314904 1105438 0 1 0 0 0 7.0092866 8.0285553 6.6274859 4.9702536 8.027752 4.4604551 2.5487477 3.5686463 3.0586176 2.5484927 0.027910939 0.024634054 0.035810114 0.028558162 0.030785337 1.667752e-06 -1.0345891 1.5702733 148.91723 0.92883368 19.450541 -1.2182248 0.41432059 -0.86728819 2 7.9929045 5.94118 409525 1890070 5354382 1117378 1 0 0 1 1 7.0095432 7.5182355 6.2448807 3.4410472 7.0078952 4.4606184 3.3131207 3.8233964 2.8038163 2.4209092 0.033623134 0.019094051 0.033867747 0.033582367 0.027604864 3.0122896e-06 -1.0413014 1.5669304 148.88183 0.92289647 19.438091 -1.2161417 0.41443073 -0.91586061 2 8.0004076

2 1

Titanium Oxide reference spectra
by Carlo Segre 10 Jun '08

10 Jun '08

Hi All: I am in need of various Ti-O reference spectra. Does anyone have any such available? Thanks, Carlo -- Carlo U. Segre -- Professor of Physics Associate Dean for Special Projects, Graduate College Illinois Institute of Technology Voice: 312.567.3498 Fax: 312.567.3494 segre(a)iit.edu http://www.iit.edu/~segre segre(a)debian.org

4 3

substructure of FEFF
by s440697＠stud.uni-goettingen.de 09 Jun '08

09 Jun '08

Hello, I have used FEFF 8.4 in my diploma-thesis and now I'm writing some \subsections about FEFF in order to give an overview of "the substructure" (or in other words the models, algorithms, theories,... whereupon FEFF bases) of FEFF. Can you give me some (3 or 4) catchwords regarding the most important modells of FEFF, so that I get a direction for further investigation? I'm a little bit confused with the several descriptions of FEFF and whereupon it's based on (for example some expressions/catchwords I found): ab initio self-consistent real space multiple scattering approach all-electron, real space relativistic Green's function formalism FMS based on LU or Lanczos algorithm high-order path expansion based on the Rehr-Albers MS-formalism Muffin-Tin Potential SCF Hartree-Fock method Dirac-Hara or Hedin-Lundquist exchange model ... In all papers I found, the authors refer to FEFF shortly. Is there a paper directly about FEFF? I hope you understand my request. Thank you very much for your help and time. sincerely yours, Eckhard --------------------------------- Eckhard Bosman e.bosman(a)stud.uni-goettingen.de +49 (0)551-39-14441 Raum: E0.104 Institut für Röntgenphysik Friedrich-Hund-Platz 1 37077 Göttingen Germany

2 1

Linear combination analysis
by Cammelli Sebastiano 05 Jun '08

05 Jun '08

Dear I study a binary alloy (Fe98.7Cu1.3) where a phase change from bcc to fcc is evident (at the Cu K edge of course) and it depends on the annealing time. I have 4 samples A,B,C,D, where the A shows a perfect bcc structure, while the D a clear fcc structure. B and C have structure that is a mix between the fcc and bcc. I found very interesting to perform some linear fit simulations using the A and D of the XANES and EXAFS of the samples B and C. so for instance it is possible to get the xanes of the B sample as linear combinations of A and D according to BXANES = x*AXANES+(1-x)*DXANES and for the EXAFS BEXAFS = y*AEXAFS+(1-y)*DEXAFS The simulations work perfectly but: 1- Of course I expect that x=y (am I wrong?). but this is not true according to the values that the linear fit provide me. There is a small but significant difference as x=48±2% and y=44±2%. Does this difference have any physical meaning? Is the error a bit too small (so should I increase it?) 2- For the sample C, I got an amazing simulation adding some noise (0.001), but when I try to export the data (operation: "Write a report") I cannot get the data corrected with the noise (I can get only 6 columns: k, data, fit, residual, sample D, sample A). Is there any way to get the data from the data+noise curve? Best regards Sebastiano Cammelli

4 3

Fwd: Feff calc
by Bruce Ravel 05 Jun '08

05 Jun '08

Hi Gemma, I don't know what that error message from Feff means either, so I am forwarding this along to the Ifeffit mailing list in hopes that someone else -- maybe someone from John's group -- can explain. If I had to guess, I would say that there was a problem constructing the muffin tins either because the atom list is so short or because the atoms are too far apart. The muffin tin algorithm does presume that the atoms will not be separated by unphysically large distances, as the last three atoms in your list are. It would seem that you are using some version of Feff8 -- is that correct? It woul have been helpful had you identified the version of Feff you are using and had you captured the screen output from Feff to a file. It usually helps you receive the answer you are looking for if you provide as much context as possible. B ---------- Forwarded Message ---------- Subject: Feff calc Date: Thursday 05 June 2008 From: "Gemma Guilera" <gguilera(a)cells.es> To: bravel(a)anl.gov Dear Bruce, I was trying to run a FEFF calculation (herein attached) and I got a message telling me to ask you to INCREASE NOVP. To be honest, I don't know what is this and why it could not run (maybe there is something wrong on the feff.inp file or maybe it is correct that I need to increase such 'NOVP'), but here I am. I would be really grateful if you could give me a hand so I can continue with my calculations. Thanks a lot and have a nice day, Gemma * This feff6 input file was generated by Atoms 3.0.1 * Atoms written by and copyright (c) Bruce Ravel, 1998-2001 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * total mu*x=1: 500.60 microns, unit edge step: 622.91 microns * specific gravity = 0.620 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * Normalization correction: 0.00020 ang^2 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * ----------------------------------------------------------------- * The following crystallographic data were used: * * title [Rh(CO)2ClO] * space = P 21/c * a = 9.3680 b = 13.410 c = 18.2710 * alpha = 90.0 beta = 100.840 gamma = 90.0 * core = Rh1 edge = K * atoms * ! elem x y z tag occ * Cl -0.04060 0.19680 0.13880 Cl1 1.00000 * C 0.20930 0.30400 0.12200 C1 1.00000 * C 0.38680 0.16870 0.12690 C2 1.00000 * O 0.20900 0.39270 0.11250 O1 1.00000 * O 0.51520 0.16150 0.12900 O2 1.00000 * O 0.19020 0.02390 0.13770 O3 1.00000 * Rh 0.20210 0.17610 0.13090 Rh1 1.00000 * ----------------------------------------------------------------- TITLE [Rh(CO)2ClO] * Rh K edge (23220.0 eV), second number is S0^2 EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 3 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 * r_scf [ l_scf n_scf ca ] SCF 4.0 1 RMAX 7.0 EXAFS POTENTIALS * ipot Z element 0 45 Rh 1 17 Cl 2 6 C 3 8 O ATOMS * this list contains 10 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 Rh1 0.00000 0.06625 -1.71514 -0.17530 2 C1_1 1.72535 1.69939 0.09923 -0.39849 2 C2_1 1.74830 -0.10949 2.04100 0.14521 3 O3_1 2.04909 -2.23304 -0.27759 0.57193 1 Cl1_1 2.32177 0.06349 -2.90461 -0.34834 3 O1_1 2.92611 2.88078 0.19579 -0.58634 3 O2_1 2.94636 -3.60949 2.68200 -4.21643 3 O3_2 6.16440 -6.32006 0.19579 1.17547 3 O2_2 6.43142 -1.48594 5.00059 -4.64316 1 Cl1_2 6.98376 END ------------------------------------------------------- -- Bruce Ravel ------------------------------------ bravel(a)bnl.gov National Institute of Standards and Technology Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 My homepage: http://xafs.org/BruceRavel EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/

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Phase transformation and space group
by 益豪 29 May '08

29 May '08

To Dear authors: We have complex perovskites, the series of La(2-x)/3 Nax Mg0.5 W0.5 O3 where x=0,0.1,0.2,0.3,0.4,0.5. I would like to fit the EXAFS data, and according as ICSD to build the atom list by using TkAtoms. However these samples might have phase transformation with the increase in x-value. First, I use the same structure which the x=0 atom coordinates from ICSD to fit the data of x=0-0.2, and use the x=0.5 atom coordinates to fit the data of x=0.3-0.5. But the trend of the distance between the central atom(W) and the six neighboring oxygen atoms with Na concentration is very strange! The distance of O-W with x=0-0.2 is increasing, x=0.2-0.3 is decreasing, and x=0.3-0.5 is increasing. I conjecture that the result is so strange because we use the different space group. I would like to ask how to choose the atom coordinates x=0 and x=0.5 from ICSD to build the theoretical model of x=0.1-0.4. Thanks for your time and help! Yi-Hao, Chang ______________________________________________________________________________________________________ 付費才容量無上限？Yahoo!奇摩電子信箱2.0免費給你，信件永遠不必刪！ http://tw.mg0.mail.yahoo.com/dc/landing

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Re: [Ifeffit] Ifeffit Digest, Vol 63, Issue 13
by Pooja Gupta 29 May '08

29 May '08

On 5/28/08, ifeffit-request(a)millenia.cars.aps.anl.gov < ifeffit-request(a)millenia.cars.aps.anl.gov> wrote: > > Send Ifeffit mailing list submissions to > ifeffit(a)millenia.cars.aps.anl.gov > > To subscribe or unsubscribe via the World Wide Web, visit > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > or, via email, send a message with subject or body 'help' to > ifeffit-request(a)millenia.cars.aps.anl.gov > > You can reach the person managing the list at > ifeffit-owner(a)millenia.cars.aps.anl.gov > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Ifeffit digest..." > > > Today's Topics: > > 1. Re: IXAFS for Mac OSX - Problem launching Artemis > (Dean Hesterberg) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Wed, 28 May 2008 10:27:58 -0400 > From: Dean Hesterberg <sscdlh(a)unity.ncsu.edu> > Subject: Re: [Ifeffit] IXAFS for Mac OSX - Problem launching Artemis > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Message-ID: <BE32E4C8-D3F7-4570-B3FB-065A114A828D(a)unity.ncsu.edu> > Content-Type: text/plain; charset="utf-8" > > Hi Jeff, > > Thank you for your prompt advice. Sorry, I meant to say that I re- > installed "iXAFS 2 ?1 ? IFEFFIT and the Horae suite for the Mac > (universal binary for Tiger and Leopard)" from your website. I had > removed the program last Friday, re-installed it this morning, and > this time everything seems to be working fine. If I experience the > problem again, I will try your suggestion of adding (or changing) the > directory in the main "iXAFS" window. > > Dean > > > On May 23, 2008, at 4:54 PM, Jeff Terry wrote: > > > Hi Dean, > > > > I am not sure what you mean by reinstalling x11 from the mrcat > > site. I didn't know it was posted there. > > Anyway, I see this behavior on occasion when Artemis is having > > trouble opening a file. The Aquaterm > > window pops up with the normal splash screen. > > > > I work around this by just putting a directory in the project or > > directory window. For me it doesn't occur often, > > but always with the same files. > > > > This is under 10.5.2 on an intel mac. > > > > Jeff > > > > > > On May 23, 2008, at 2:50 PM, Dean Hesterberg wrote: > >> Hello, > >> > >> For months, I have been happily using IXAFS for Mac OSX - > >> excellent program! I am now having problems launching Artemis. > >> An Aquaterm graphics window opens, but the actual Artemis program > >> does not. If I keep trying, periodically Artemis appears as if it > >> will launch, but the message about cleaning up extra sessions > >> comes up, and whether I "clean up" or "keep" the sessions and/or > >> close the Aquaterm windows beforehand, the Artemis program quits > >> without opening. > >> > >> The only unusual action today was that I was working with several > >> Athena windows opened at once, but had quit all Athena sessions > >> before trying to launch Artemis. I tried downloading and re- > >> installing "X11 1.1.3 - XFree86 4.4.0" from http://mrcat.iit.edu, > >> restarted the computer, etc., but to no avail. Athena seems to > >> run fine. Even after re-installing and restarting, I sometimes > >> receive the multiple sessions cleanup message, so perhaps I need > >> to delete certain files before cleanly re-installing IXAFS. I did > >> remove (trashed) IXAFS from the Applications folder before re- > >> installing. > >> > >> I'm using a Mac Pro Dual Core Intel with > >> Mac OSX version 10.4.11 > >> X11 version 1.1.3 > >> > >> I appreciate any suggestions for fixing this problem, or a lead to > >> a previous posting if this problem has already been discussed here. > >> > >> Dean > >> > >> > >> > >> DEAN HESTERBERG > >> Professor > >> Dept. of Soil Science > >> College of Agriculture and Life Sciences > >> Box 7619 > >> 3235 Williams Hall > >> NC State University > >> Raleigh, NC 27695-7619 > >> > >> voice: (919) 513-3035 > >> fax: (919) 515-2167 > >> email: dean_hesterberg(a)ncsu.edu > >> > >>>> Hi All, > >>>> > >>>> iXAFS version 2 for Mac OS X 10.4 and above has been released as a > >>>> beta version. We have tested this version on ppc and intel macs > >>>> running OS X 10.4 and 10.5. > >>>> > >>>> You must have Apple's version of X11 installed in order to use > >>>> iXAFS. > >>>> > >>>> Ken McIvor put in yeoman's work to build the full ifeffit, horea > >>>> suite > >>>> as a universal binary. He packaged it as a single drag and drop > >>>> installation within iXAFS. > >>>> > >>>> Ken wanted to post this message but had an illness in the family. > >>>> Hopefully, we can all thank Ken for his work to get this built in a > >>>> manner that should work on all modern Macs. > >>>> > >>>> A link to download this version of iXAFS can be found at the MRCAT > >>>> website: > >>>> > >>>> http://mrcat.iit.edu > >>>> > >>>> We forgot to put in the documentation that the iXAFS shell > >>>> allows you > >>>> to run any of the programs from the command line ifeffit, feff6, > >>>> etc. > >>>> > >>>> Jeff > >>>> > >>>> _______________________________________________ > >>>> Ifeffit mailing list > >>>> Ifeffit(a)millenia.cars.aps.anl.gov > >>>> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > >>>> > >>>> _______________________________________________ > >>>> Ifeffit mailing list > >>>> Ifeffit(a)millenia.cars.aps.anl.gov > >>>> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > >>> > >>> _______________________________________________ > >>> Ifeffit mailing list > >>> Ifeffit(a)millenia.cars.aps.anl.gov > >>> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > >> > >> _______________________________________________ > >> Ifeffit mailing list > >> Ifeffit(a)millenia.cars.aps.anl.gov > >> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > > > > _______________________________________________ > > Ifeffit mailing list > > Ifeffit(a)millenia.cars.aps.anl.gov > > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > >

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Re: [Ifeffit] iXAFS 2 beta 1 released
by Hind Al-Abadleh 28 May '08

28 May '08

Hi Jeff, This is great news. I downloaded the beta version, and got the error message "Apple's X11 for Mac OSX is not installed...". So, I downloaded the latest update for X11 from Apple's website from this page: http://www.apple.com/downloads/macosx/apple/macosx_updates/x11update2006113… And when I tried to install it, an alert message came "this system doesn't need this update". So, now I'm baffled, and truly don't know where to go from here. How would I check my system (OSX 10.4.11) for the X11 already installed? Any advice will be very much appreciated. Thanks, Hind ---------------------------- Hind A. Al-Abadleh, Ph.D. Assistant Professor Chemistry Department, Wilfrid Laurier University Science Building 3020F 75 University Ave. W. Waterloo, Ontario N2L 3C5 Canada Ph.: (519) 884-0710 ext. 2873 Fax: (519) 746-0677 URL: http://www.wlu.ca/science/chemistry/halabadleh/ ---------------------------- >>> terryj(a)iit.edu 12/07/07 12:15 AM >>> Hi All, iXAFS version 2 for Mac OS X 10.4 and above has been released as a beta version. We have tested this version on ppc and intel macs running OS X 10.4 and 10.5. You must have Apple's version of X11 installed in order to use iXAFS. Ken McIvor put in yeoman's work to build the full ifeffit, horea suite as a universal binary. He packaged it as a single drag and drop installation within iXAFS. Ken wanted to post this message but had an illness in the family. Hopefully, we can all thank Ken for his work to get this built in a manner that should work on all modern Macs. A link to download this version of iXAFS can be found at the MRCAT website: http://mrcat.iit.edu We forgot to put in the documentation that the iXAFS shell allows you to run any of the programs from the command line ifeffit, feff6, etc. Jeff _______________________________________________ Ifeffit mailing list Ifeffit(a)millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit

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