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

Calculation of a XANES spectrum
by Wei Li 18 Nov '12

18 Nov '12

Dear colleagues, If I have a structural model with geometry optimised by DFT, how do I obtain a theoretical XANES spectrum based on that model? Second questions is how to calculation the projected density of states (PDOS). Thanks! best regards Wei -- Wei Li Postdoc researcher Environmental Soil Chemistry Group Delaware Environmental Institute University of Delaware, Newark,19713 Tel:631-949-0663 http://ag.udel.edu/soilchem/li.html <http://ag.udel.edu/soilchem/>

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Re: [Ifeffit] Determining errors in R_fit
by Rana, Jatinkumar Kantilal 17 Nov '12

17 Nov '12

Dear Anatoly and Jason, Thank you so much for your feedback !! With best regards, Jatin ________________________________________ From: ifeffit-bounces(a)millenia.cars.aps.anl.gov [ifeffit-bounces(a)millenia.cars.aps.anl.gov] on behalf of ifeffit-request(a)millenia.cars.aps.anl.gov [ifeffit-request(a)millenia.cars.aps.anl.gov] Sent: Saturday, November 17, 2012 7:00 PM To: ifeffit(a)millenia.cars.aps.anl.gov Subject: Ifeffit Digest, Vol 117, Issue 15 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. Determining errors in R_fit (Rana, Jatinkumar Kantilal) 2. Re: Determining errors in R_fit (Anatoly I Frenkel) 3. Re: Determining errors in R_fit (Jason Gaudet) ---------------------------------------------------------------------- Message: 1 Date: Fri, 16 Nov 2012 18:33:05 +0000 From: "Rana, Jatinkumar Kantilal" <jatinkumar.rana(a)helmholtz-berlin.de> To: "ifeffit(a)millenia.cars.aps.anl.gov" <ifeffit(a)millenia.cars.aps.anl.gov> Subject: [Ifeffit] Determining errors in R_fit Message-ID: <F11168F9CA572049ADA84F3072DE5DB16D329DB2@didag1> Content-Type: text/plain; charset="us-ascii" Dear Ifeffit users, I have a very simple doubt about reporting the uncertainties in R_fit. In the fit, I have assumed that a bond length changes by a constant fraction, *alpha* such that Delta R = R_effective * alpha and, R_fit = R_effective +/- Delta R I can get uncertainties in the fitted value of *alpha* from artemis. But the question is how to work out the uncertainties in the R_fit. Will it be same as that of *alpha* ?? Thanks in advance !!! With best regards, Jatin ________________________________ Helmholtz-Zentrum Berlin f?r Materialien und Energie GmbH Mitglied der Hermann von Helmholtz-Gemeinschaft Deutscher Forschungszentren e.V. Aufsichtsrat: Vorsitzender Prof. Dr. Dr. h.c. mult. Joachim Treusch, stv. Vorsitzende Dr. Beatrix Vierkorn-Rudolph Gesch?ftsf?hrung: Prof. Dr. Anke Rita Kaysser-Pyzalla, Thomas Frederking Sitz Berlin, AG Charlottenburg, 89 HRB 5583 Postadresse: Hahn-Meitner-Platz 1 D-14109 Berlin http://www.helmholtz-berlin.de

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Determining errors in R_fit
by Rana, Jatinkumar Kantilal 17 Nov '12

17 Nov '12

Dear Ifeffit users, I have a very simple doubt about reporting the uncertainties in R_fit. In the fit, I have assumed that a bond length changes by a constant fraction, *alpha* such that Delta R = R_effective * alpha and, R_fit = R_effective +/- Delta R I can get uncertainties in the fitted value of *alpha* from artemis. But the question is how to work out the uncertainties in the R_fit. Will it be same as that of *alpha* ?? Thanks in advance !!! With best regards, Jatin ________________________________ Helmholtz-Zentrum Berlin f?r Materialien und Energie GmbH Mitglied der Hermann von Helmholtz-Gemeinschaft Deutscher Forschungszentren e.V. Aufsichtsrat: Vorsitzender Prof. Dr. Dr. h.c. mult. Joachim Treusch, stv. Vorsitzende Dr. Beatrix Vierkorn-Rudolph Gesch?ftsf?hrung: Prof. Dr. Anke Rita Kaysser-Pyzalla, Thomas Frederking Sitz Berlin, AG Charlottenburg, 89 HRB 5583 Postadresse: Hahn-Meitner-Platz 1 D-14109 Berlin http://www.helmholtz-berlin.de

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Demeter on windows 8
by George Sterbinsky 14 Nov '12

14 Nov '12

Hello, Has anyone been able to install Demeter on windows8? When I try to open Athena I get the message in attached screen shot. I tried reinstalling as suggested by the message, which did not help. One thing I noticed however was that Perl was not removed by the built in Demeter uninstaller. Any suggestions appreciated. Thank you, George

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questions about plotting old fits with demeter/artemis
by Georges Siddiqi 13 Nov '12

13 Nov '12

Hi All, I recently upgraded to the new version of demeter/athena/artemis, and while it is very nice to use, I am thoroughly lost in some areas. In the old version of Artemis, it is very easy to select old fits and plot them compared to the experimental data/new fits. I cannot figure out how to do this in the new version. The tutorial merely says "The history plotting tool is not currently working, making it difficult to write this bit of documentation!" Currently what I do is goto the "history" box of the main window, and goto the "plot tool" tab, but I can only add the 9 first fits to the plotting list. Any suggestions? am I missing something obvious? or is this (as the tutorial implies) a functionality that hasnt been added yet? thanks, georges

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About Launching Athena on Mountain Lion (Mac OS 10.8)
by 上村洋平 12 Nov '12

12 Nov '12

Dear ifeffit mailing list menbers, I'm Yohei Uemura from Hokkaido University, Japan. For Mac users, you may know the thread below about not laucning iXAFS under Maountain Lion. http://www.mail-archive.com/ifeffit@millenia.cars.aps.anl.gov/msg03412.html I don't know any other threads about launching iXAFS.app under Mountain Lion. I've also given up launching Athena and Artemis under Mountain Lion. But, today I found by chance how to launch Athena undr Mountain Lion. The procedure is as follows; 1) Launch XQuartz. 2) type in the xterm of XQuartz "/Applications/iXAFS.app/Contents/ Resources/iXAFS\ Shell.sh" #iXAFS.app is placed in "Application" folder. 3) type "athena" in the xterm, and then I'm able to lauch athena. Does anyone launch Athena or Artemis under Mountain Lion? I would like you who use Mountain Lion try to do my procedure. Best regards, =========================================== 上村洋平所属 : 北海道大学・触媒化学研究センター　　　朝倉研究室　博士研究員住所 : 305-0801 茨城県つくば市大穂1-1 KEK-PF 北大分室　　　 001-0021　北海道札幌市北区北21条西10丁目 Yohéi Uemura (Ph.D) Affiliation : Catalysis Research Center Hokkaido University Adress : KEK-PF, 1-1 Oho, Tsukuba-Shi, Ibaraki, Japan 305-0801 Kita21 Nishi10 Kita-Ku, Sapporo 001-0021 TEL: 029-864-5636 Email : yuemura(a)post.kek.jp ===========================================

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spinel XANES calculation by Feff
by Enyuan Hu 12 Nov '12

12 Nov '12

Dear all, I was wondering if anyone had experience in calculating XANES spectra using Feff for the spinel system. The material I was trying to investigate was ZnFe2O4. There were reports in literature that gave satisfying simulation results by Feff so I tried to follow. The feature peaks' positions from my simulation is generally right, but the intensity is definitely wrong. So I guess either someone can give me some suggestion about the getting the intensity right or share with me about his or her spinel XANES calculation experience. My background is mainly in chemistry and material science with general ideas about electronic structure. Any comment or suggestion will be greatly appreciated. Thanks! Enyuan

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Re: [Ifeffit] Demeter install for Administrator/User computer (Melissa Menard)
by fred.mosselmans＠diamond.ac.uk 11 Nov '12

11 Nov '12

I think the problem is solved by making a Demeter folder in the application data folder for each user. If you search the ifeffit mailing list you'll see this has been covered before http://www.mail-archive.com/ifeffit@millenia.cars.aps.anl.gov/msg03167.html Fred Prof. J F W Mosselmans Principal Beamline Scientist I18 Diamond Light Source Diamond House Harwell Campus Didcot Oxon OX11 ODE UK T 00 44 1235 778568 M 00 44 7785510211 E fred.mosselmans(a)diamond.ac.uk F 00 44 1235 778448 Never mind the W it's the tax that counts -- This e-mail and any attachments may contain confidential, copyright and or privileged material, and are for the use of the intended addressee only. If you are not the intended addressee or an authorised recipient of the addressee please notify us of receipt by returning the e-mail and do not use, copy, retain, distribute or disclose the information in or attached to the e-mail. Any opinions expressed within this e-mail are those of the individual and not necessarily of Diamond Light Source Ltd. Diamond Light Source Ltd. cannot guarantee that this e-mail or any attachments are free from viruses and we cannot accept liability for any damage which you may sustain as a result of software viruses which may be transmitted in or with the message. Diamond Light Source Limited (company no. 4375679). Registered in England and Wales with its registered office at Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire, OX11 0DE, United Kingdom

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Demeter install for Administrator/User computer
by Melissa Menard 09 Nov '12

09 Nov '12

Hi Is there an install of Demeter for use on Administrator/User computers? I tried to install the general version on an Admin/User workstation in our lab and the software fails to launch. But on my personal labtop, I have no problems. -- M Menard, Ph.D.

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inquiries about XAFS experiment
by Zhaomo Tian 06 Nov '12

06 Nov '12

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feff user mailing list
by Enyuan Hu 03 Nov '12

03 Nov '12

Dear all, I'm trying to join the mailing list for FEFF users. A search in Google led me to the the address listproc(a)u.washington.edu. But my attempt to join always failed as my mail keeps being rejected. I noticed the most recent post in this mailist list was from 2005. Is this mailist out of date? can anyone show me the right way? Thanks! Enyuan

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questions and storms
by Bruce Ravel 02 Nov '12

02 Nov '12

Hi all, I have received a number of questions and bug reports about the software -- both over the mailing list and via personal mail -- in the last few days. Because of the recent storm here in the eastern part of North America I have fallen a little behind. I will address all the issues sent to me, but I may not respond for several days as I get caught up both at work and at home. If you are waiting for an answer to your question -- please be patient, I won't forget about you. Regards, 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 Homepage: http://xafs.org/BruceRavel Software: https://github.com/bruceravel

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Mac user
by Elena Mejia Likosova 30 Oct '12

30 Oct '12

Hi, I've been trying to download the IFEFFIT Mac version for my snow Leopard Mac. However, Athena doesn't work. Only Artemis seems to work. Do you have any new compatible version for my computer? Thanks, Elena Mejia Likosova PhD Student Advanced Water Management Centre at the University of Queensland Brisbane-Australia email: e.mejialikosova(a)uq.edu.au

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Linear combination fitting without normalization
by Stummelfinger 27 Oct '12

27 Oct '12

Hi there, Is there a way to do Linear combination fitting in Athena with data which were already proceeded (background corrected and normalized)? I don't want to do a double background correction /normalization on these data. However the Linear Combination Fitting dialog gives only the option "Norm(E)". Is there a work around? Thanks a lot, Cheers, Jan

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"deglitch many points" in D-Athena
by Jeremy Thorbahn 25 Oct '12

25 Oct '12

Hi Bruce, I noticed on the github to-do list you've written "plot margin lines for deglitching, deglitch many points" under the "weird stuff" section. just for clarification, is that to say that the deglitch many points feature is something you'd prefer not to implement? I attempted to use it earlier but noticed it was greyed out. I can get by without it, but would probably end up swapping project files between the old Athena and D-Athena to eliminate a few points of high-k glitching at once. The main point of my question: is this not a feature many people use? It seems awfully convenient to quickly tidy up data. Thanks as always, Jeremy -- ------------------------- Jeremy Thorbahn thorbahn(a)gmail.com

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command window
by Ravel, Bruce 24 Oct '12

24 Oct '12

> I am a beginner for xafs analysis. I installed the Demeter on my laptop. I found there was always a black command widow when I start > athena or artermis. If I close that window, the program was also closed. My operation system is windows 7. Why? A man walks into his doctor's office and says "Doctor! Doctor! It really hurts when I laugh! What should I do?" The doctor calmly responds, "Stop laughing." I haven't yet figured out how to reliably keep the pipe between my code and the plotting program open without an active command window. While I am sure that a solution exists, I have to prioritize my efforts. The presence of the command window just isn't a show-stopping problem. Have you tried ... ummm .... not closing the command window? B

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Re: [Ifeffit] Ifeffit Digest, Vol 116, Issue 13
by Tsuei, Ku-Ding 24 Oct '12

24 Oct '12

Thanks a lot, Bruce. I checked your new version 0.9.13.1 on my computers and both yield good fits. Now I can move on to work on real data. Ku-Ding On 2012/10/23 下午 06:24, 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: Running (D)Artemis yields different result from that > shown in (D)Artemis instruction videos (Bruce Ravel) > 2. release 0.9.13.1 (Bruce Ravel) > 3. DORIS III operation ended (Edmund Welter) > 4. Re: DORIS III operation ended (Voegelin, Andreas) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Mon, 22 Oct 2012 16:12:43 -0400 > From: Bruce Ravel <bravel(a)bnl.gov> > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Subject: Re: [Ifeffit] Running (D)Artemis yields different result from > that shown in (D)Artemis instruction videos > Message-ID: <3508041.vaaWmxvES8(a)lachesis.bnl.gov> > Content-Type: text/plain; charset="utf-8" > > > OK, you've convinced me. > > When I got into the lab this afternoon, I tried the same fit on a > Windows computer. Much to my surprise, the result on Windows was > quite different from the result on my linux computers at home. > > After a few hours of investigation, I found a problem in how Ifeffit > had been compiled on the Windows machine that I use to build the > Windows installer. > > I was able to come up with a short-term solution and then built a new > installer package for 0.9.13 which i think works correctly. > > I will be announcing a new release shortly. > > B > > > > On Monday, October 22, 2012 06:41:26 AM Tsuei, Ku-Ding wrote: >> Bruce, >> >> Perhaps you noticed the "Fit color" was red (large R-factor 0.074496, >> poor fit, also seen in the attached figure in the last email) when you >> loaded in the project file I sent you. When you hit Fit button again the >> "Fit color" might turn to green indicating good fit as shown in your >> result of a much smaller R-factor (0.004265). >> >> I did the following test on various versions of Demeter on my desktop >> and notebook computers both installed with Windows 7 SP1. Of course I >> uninstalled one version first before installing another. I tried to use >> Uninstall within the Program menu or use the Program manager. I tried to >> reboot or not to reboot after uninstallation or installation. Neither >> shows any difference. >> >> Fit color >> 0.9.10 green >> 0.9.11 red >> 0.9.12 red >> 0.9.13 red >> >> Only version 0.9.10 yields good fit. The latter versions would not give >> good fits even with repeated hitting the "Fit" button. I have no idea >> what causes these results but perhaps this observation provides a clue. >> >> Ku-Ding >> >> On 2012/10/22 ?? 01:00, 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: Running (D)Artemis yields different result from that >>> >>> shown in (D)Artemis instruction videos (Ravel, Bruce) >>> >>> ---------------------------------------------------------------------- >>> >>> Message: 1 >>> Date: Sun, 21 Oct 2012 12:36:10 +0000 >>> From: "Ravel, Bruce"<bravel(a)bnl.gov> >>> To: XAFS Analysis using Ifeffit<ifeffit(a)millenia.cars.aps.anl.gov> >>> Subject: Re: [Ifeffit] Running (D)Artemis yields different result from >>> >>> that shown in (D)Artemis instruction videos >>> >>> Message-ID: >>> <47CED3CD722C2A439C0D1D1056B2132517C3B082(a)EX10-MB1.BNL.GOV> >>> >>> Content-Type: text/plain; charset="us-ascii" >>> >>> >>> Ku-Ding, >>> >>> I don't know what to tell you. On the computer I am sitting in front of >>> right now, I opened your two project files and hit the fit buttons, I get >>> the same fit with only numerical differences. Here I am cutting and >>> pasting from the two log files:> >>> old artemis: >>> Chi-square = 4334.684537717 >>> Reduced Chi-square = 691.819976095 >>> R-factor = 0.004250325 >>> >>> amp = 0.8649100 +/- 0.0412220 (1.0000) >>> enot = 5.6049380 +/- 0.2950270 (0.0000) >>> delr = -0.0226780 +/- 0.0023790 (0.0000) >>> ss = 0.0082230 +/- 0.0003250 (0.0030) >>> >>> new artemis: >>> Chi-square : 4348.7359268 >>> Reduced chi-square : 694.0625918 >>> R-factor : 0.0042652 >>> >>> amp = 0.86526150 # +/- 0.04129645 [1.00000] >>> enot = 5.61081742 # +/- 0.29527844 [0] >>> delr = -0.02266589 # +/- 0.00238341 [0] >>> ss = 0.00822546 # +/- 0.00032571 [0.00300] >>> >>> I don't acknowledge that there is a problem. >>> >>> B >>> >>> >>> ________________________________________ >>> From:ifeffit-bounces@millenia.cars.aps.anl.gov >>> [ifeffit-bounces(a)millenia.cars.aps.anl.gov] on behalf of Tsuei, Ku-Ding >>> [tsuei(a)nsrrc.org.tw] Sent: Thursday, October 18, 2012 1:15 PM >>> To:ifeffit@millenia.cars.aps.anl.gov >>> Subject: [Ifeffit] Running (D)Artemis yields different result from that >>> shown in (D)Artemis instruction videos >>> >>> Hi Bruce, >>> >>> I went through your (D)Artemis instruction videos and ran the latest >>> Demetris 0.9.12 with 0.9.13 update side by side to reproduce the >>> results. However, my running yields much poorer fitting results on Au >>> foil EXAFS, even the first shell (video 03). Actually it happened using >>> the older 0.9.11 too. I also went through your Lecture videos shot at >>> Diamond and ran (D)Artemis but could reproduce your results closely. I >>> have felt puzzled for quite a while why the simplest case Au foil does >>> work well. Today I tried to run the same Au data and fitting by the old, >>> last version of Artemis 0.8.014. I could produce very good fitting on >>> the first shell with the R-factor very near that shown in the video. I >>> made sure the math expressions for the fitting parameters amp, enot, >>> delr and ss are set exactly the same, with fitting range exactly the >>> same, in both programs. Their screen outputs file is attached. The saved >>> respective project files are also attached. I copied the fit outputs >>> into their journals. I would appreciate if you may review these results >>> and help clear my puzzle. >>> >>> Best regards, >>> >>> Ku-Ding >>> >>> >>> >>> ------------------------------ >>> >>> _______________________________________________ >>> Ifeffit mailing list >>> Ifeffit(a)millenia.cars.aps.anl.gov >>> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit >>> >>> >>> End of Ifeffit Digest, Vol 116, Issue 11 >>> **************************************** >>> . >> _______________________________________________ >> Ifeffit mailing list >> Ifeffit(a)millenia.cars.aps.anl.gov >> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > > -- > > 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 > > Homepage: http://xafs.org/BruceRavel > Software: https://github.com/bruceravel > > > > ------------------------------ > > Message: 2 > Date: Mon, 22 Oct 2012 16:20:16 -0400 > From: Bruce Ravel <bravel(a)bnl.gov> > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Subject: [Ifeffit] release 0.9.13.1 > Message-ID: <2108483.PEeEN70mtK(a)lachesis.bnl.gov> > Content-Type: text/plain; charset="us-ascii" > > > Hi, > > As a result of a problem brought to my attention by Ku-Ding Tsuei, I > built a new installer of my software for Windows. The new installer, > release 0.9.13.1 can now be downloaded from > > http://bruceravel.github.com/demeter/ > > This is an installer package. There is not a package for updating > from 0.9.12. You must download and install the new installer package. > > This new installer is essential for anyone using Artemis. As Ku-Ding > discovered, versions 0.9.11 through 0.9.13 all suffer from the same > problem. If you are using Artemis from any of the affected versions, > you *must* upgrade. > > I apologize for making three flawed releases of my software and I hope > that no one has been too inconvenienced by my mistake. Once again, > this mailing list and its most excellent community proves to be the > best feature of our software! > > > As a bit of consolation, I want to direct your attention to the > Artemis Users' Guide. I have put a lot of effort into it in recent > weeks. It is still not complete, but it is much enhanced. > > http://bruceravel.github.com/demeter/artug/index.html > > > Regards, > 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 > > Homepage: http://xafs.org/BruceRavel > Software: https://github.com/bruceravel > > > ------------------------------ > > Message: 3 > Date: Tue, 23 Oct 2012 09:35:25 +0200 > From: Edmund Welter <edmund.welter(a)desy.de> > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Subject: [Ifeffit] DORIS III operation ended > Message-ID: <508648BD.3020804(a)desy.de> > Content-Type: text/plain; charset="iso-8859-1" > > Dear fellow XAFS user, > > yesterday (October 22^nd 2012, 8 am) the DORIS III storage ring in > Hamburg was switched of for good. That means our 3 EXAFS beamlines are > left without photons and user operation at these beamlines had to end. > In the next 2 years we will build 2 new EXAFS beamlines at the PETRA III > storage ring that will hopefully equally well serve the demands of our > large user community as the 3 closed beamlines did during the last 20+ > years. > > I know this mailing list is mainly about software and number crunching, > but I thought the end of operation of a machine that produced so many > beautiful numbers to be crunched with IFEFFIT/Athena/Artemis etc. might > justify a short notice on this list. > > Anyway, to close the circle to the software, the end of user operation > of HASYLAB's DORIS beamlines finally gives our users the chance to use > this software and produce many nice papers during the coming months > (Ah,wait, that was something different, New York, July 1977 :-). > > I am looking forward to see you all back at our PETRA extension > beamlines in autumn 2014! Let me close this mail with the last line of > data ever measured at the A1 EXAFS beamline: > > 7893.277 0 0 0 0 0 0 0 0 0 0 0 0 0 > 5.489 13.22 > > > Best regards, > > Edmund Welter > > -- > -------------------------------------------------------- > Dr. Edmund Welter Deutsches Elektronen-Synchrotron > DESY FS-Do > > Notkestr. 85 Email: edmund.welter(a)desy.de > D-22607 Hamburg Phone: +49 40 8998 4510 > Germany Fax : +49 40 8998 2787 > -------------------------------------------------------- > >

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Re: [Ifeffit] Running (D)Artemis yields different result from that shown in (D)Artemis instruction videos
by Tsuei, Ku-Ding 24 Oct '12

24 Oct '12

Bruce, Perhaps you noticed the "Fit color" was red (large R-factor 0.074496, poor fit, also seen in the attached figure in the last email) when you loaded in the project file I sent you. When you hit Fit button again the "Fit color" might turn to green indicating good fit as shown in your result of a much smaller R-factor (0.004265). I did the following test on various versions of Demeter on my desktop and notebook computers both installed with Windows 7 SP1. Of course I uninstalled one version first before installing another. I tried to use Uninstall within the Program menu or use the Program manager. I tried to reboot or not to reboot after uninstallation or installation. Neither shows any difference. Fit color 0.9.10 green 0.9.11 red 0.9.12 red 0.9.13 red Only version 0.9.10 yields good fit. The latter versions would not give good fits even with repeated hitting the "Fit" button. I have no idea what causes these results but perhaps this observation provides a clue. Ku-Ding On 2012/10/22 上午 01:00, 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: Running (D)Artemis yields different result from that > shown in (D)Artemis instruction videos (Ravel, Bruce) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Sun, 21 Oct 2012 12:36:10 +0000 > From: "Ravel, Bruce"<bravel(a)bnl.gov> > To: XAFS Analysis using Ifeffit<ifeffit(a)millenia.cars.aps.anl.gov> > Subject: Re: [Ifeffit] Running (D)Artemis yields different result from > that shown in (D)Artemis instruction videos > Message-ID: > <47CED3CD722C2A439C0D1D1056B2132517C3B082(a)EX10-MB1.BNL.GOV> > Content-Type: text/plain; charset="us-ascii" > > > Ku-Ding, > > I don't know what to tell you. On the computer I am sitting in front of right now, I opened your two project files and hit the fit buttons, I get the same fit with only numerical differences. Here I am cutting and pasting from the two log files: > > old artemis: > > Chi-square = 4334.684537717 > Reduced Chi-square = 691.819976095 > R-factor = 0.004250325 > > amp = 0.8649100 +/- 0.0412220 (1.0000) > enot = 5.6049380 +/- 0.2950270 (0.0000) > delr = -0.0226780 +/- 0.0023790 (0.0000) > ss = 0.0082230 +/- 0.0003250 (0.0030) > > > new artemis: > > Chi-square : 4348.7359268 > Reduced chi-square : 694.0625918 > R-factor : 0.0042652 > > amp = 0.86526150 # +/- 0.04129645 [1.00000] > enot = 5.61081742 # +/- 0.29527844 [0] > delr = -0.02266589 # +/- 0.00238341 [0] > ss = 0.00822546 # +/- 0.00032571 [0.00300] > > > I don't acknowledge that there is a problem. > > B > > > ________________________________________ > From:ifeffit-bounces@millenia.cars.aps.anl.gov [ifeffit-bounces(a)millenia.cars.aps.anl.gov] on behalf of Tsuei, Ku-Ding [tsuei(a)nsrrc.org.tw] > Sent: Thursday, October 18, 2012 1:15 PM > To:ifeffit@millenia.cars.aps.anl.gov > Subject: [Ifeffit] Running (D)Artemis yields different result from that shown in (D)Artemis instruction videos > > Hi Bruce, > > I went through your (D)Artemis instruction videos and ran the latest > Demetris 0.9.12 with 0.9.13 update side by side to reproduce the > results. However, my running yields much poorer fitting results on Au > foil EXAFS, even the first shell (video 03). Actually it happened using > the older 0.9.11 too. I also went through your Lecture videos shot at > Diamond and ran (D)Artemis but could reproduce your results closely. I > have felt puzzled for quite a while why the simplest case Au foil does > work well. Today I tried to run the same Au data and fitting by the old, > last version of Artemis 0.8.014. I could produce very good fitting on > the first shell with the R-factor very near that shown in the video. I > made sure the math expressions for the fitting parameters amp, enot, > delr and ss are set exactly the same, with fitting range exactly the > same, in both programs. Their screen outputs file is attached. The saved > respective project files are also attached. I copied the fit outputs > into their journals. I would appreciate if you may review these results > and help clear my puzzle. > > Best regards, > > Ku-Ding > > > > ------------------------------ > > _______________________________________________ > Ifeffit mailing list > Ifeffit(a)millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > > > End of Ifeffit Digest, Vol 116, Issue 11 > **************************************** > . >

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DORIS III operation ended
by Edmund Welter 23 Oct '12

23 Oct '12

Dear fellow XAFS user, yesterday (October 22^nd 2012, 8 am) the DORIS III storage ring in Hamburg was switched of for good. That means our 3 EXAFS beamlines are left without photons and user operation at these beamlines had to end. In the next 2 years we will build 2 new EXAFS beamlines at the PETRA III storage ring that will hopefully equally well serve the demands of our large user community as the 3 closed beamlines did during the last 20+ years. I know this mailing list is mainly about software and number crunching, but I thought the end of operation of a machine that produced so many beautiful numbers to be crunched with IFEFFIT/Athena/Artemis etc. might justify a short notice on this list. Anyway, to close the circle to the software, the end of user operation of HASYLAB's DORIS beamlines finally gives our users the chance to use this software and produce many nice papers during the coming months (Ah,wait, that was something different, New York, July 1977 :-). I am looking forward to see you all back at our PETRA extension beamlines in autumn 2014! Let me close this mail with the last line of data ever measured at the A1 EXAFS beamline: 7893.277 0 0 0 0 0 0 0 0 0 0 0 0 0 5.489 13.22 Best regards, Edmund Welter -- -------------------------------------------------------- Dr. Edmund Welter Deutsches Elektronen-Synchrotron DESY FS-Do Notkestr. 85 Email: edmund.welter(a)desy.de D-22607 Hamburg Phone: +49 40 8998 4510 Germany Fax : +49 40 8998 2787 --------------------------------------------------------

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release 0.9.13.1
by Bruce Ravel 22 Oct '12

22 Oct '12

Hi, As a result of a problem brought to my attention by Ku-Ding Tsuei, I built a new installer of my software for Windows. The new installer, release 0.9.13.1 can now be downloaded from http://bruceravel.github.com/demeter/ This is an installer package. There is not a package for updating from 0.9.12. You must download and install the new installer package. This new installer is essential for anyone using Artemis. As Ku-Ding discovered, versions 0.9.11 through 0.9.13 all suffer from the same problem. If you are using Artemis from any of the affected versions, you *must* upgrade. I apologize for making three flawed releases of my software and I hope that no one has been too inconvenienced by my mistake. Once again, this mailing list and its most excellent community proves to be the best feature of our software! As a bit of consolation, I want to direct your attention to the Artemis Users' Guide. I have put a lot of effort into it in recent weeks. It is still not complete, but it is much enhanced. http://bruceravel.github.com/demeter/artug/index.html Regards, 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 Homepage: http://xafs.org/BruceRavel Software: https://github.com/bruceravel

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Running (D)Artemis yields different result from that shown in (D)Artemis instruction videos
by Tsuei, Ku-Ding 21 Oct '12

21 Oct '12

Hi Bruce, I went through your (D)Artemis instruction videos and ran the latest Demetris 0.9.12 with 0.9.13 update side by side to reproduce the results. However, my running yields much poorer fitting results on Au foil EXAFS, even the first shell (video 03). Actually it happened using the older 0.9.11 too. I also went through your Lecture videos shot at Diamond and ran (D)Artemis but could reproduce your results closely. I have felt puzzled for quite a while why the simplest case Au foil does work well. Today I tried to run the same Au data and fitting by the old, last version of Artemis 0.8.014. I could produce very good fitting on the first shell with the R-factor very near that shown in the video. I made sure the math expressions for the fitting parameters amp, enot, delr and ss are set exactly the same, with fitting range exactly the same, in both programs. Their screen outputs file is attached. The saved respective project files are also attached. I copied the fit outputs into their journals. I would appreciate if you may review these results and help clear my puzzle. Best regards, Ku-Ding

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feff800 path files
by Maria Zougrou 18 Oct '12

18 Oct '12

Hi, I'm trying to construct the heulandite structure running atoms and feff800 for the 3 Ca sites. Atoms gives me a feff8.inp I got the paths for Ca1 site, but it doesn't calculate the Ca2 paths. There doesn't seem to be a geometry problem, I don't get a message that some atoms are too close, what could be the problem? I'm attaching the files I'm using. Thank you

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possible bug: same Artemis project file, different results on 2 PCs
by Jeremy Thorbahn 10 Oct '12

10 Oct '12

Hi Bruce, I was putting together another post for the list (which is currently awaiting moderation since apparently my attached project files were too large) when I encountered some strange behaviour in Artemis. I tried opening my project file on my second PC to check that it would open fine for other members of the list. But by simply opening the project and clicking Fit, I was getting different results for my guess parameters on the two PCs. Both PCs are Windows 7 and updated to Demeter 0.9.13. Here is a link to the project file (trying to avoid size limitations for the list this time) http://dl.dropbox.com/u/10663174/ZnO.fpj and I will attach a screenshot of Artemis demonstrating what I am talking about from my two PCs. Since I am working to determine S02 and it is very different on each PC, I am hesitant to trust any of my results right now. Thanks Jeremy --

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determining S02 from ZnO vs. Zn foil
by Jeremy Thorbahn 09 Oct '12

09 Oct '12

[note: when putting together this post I discovered a possible bug regarding opening my project files on different PCs. I will submit that issue separately] Hi all: I am writing to probe the community's knowledge regarding my current problem in measuring S02. I have data on a series of glass samples containing ZnO. I also measured a ZnO crystalline powder, and a Zn foil was measured between detectors 2 and 3 (transmission mode) simultaneously with every run. My goal is to determine coordination numbers around Zn in the glass samples, which requires an accurate measurement of S02 for zinc. My main question is if there is any reason why the Zn foil would provide a more accurate result than the ZnO powder, or vice versa. I see no reason why it should be different, especially since this method depends entirely on the 'chemical transferability' of S02 in the first place. Nevertheless, I obtain different results from each, with S02 ~ 0.75 from the ZnO and ~0.88 from the foil. Statistically, the Zn foil dataset is "better" since it is a merge of all of my scans while there are only two scans of ZnO. However, part of me wants to trust the ZnO data more, for somewhat vague reasons such as that it is a "more similar" coordination environment to what I would expect in my samples, and that it was measured between the same two detectors, etc. If anyone has any experience that would indicate why one should be better than the other, I would love to hear about it. I will attach Artemis project files for each if you'd like to take a look at my fits. It is entirely possible that the discrepancy is due to an error in data processing or analysis on my part; I am by no means an expert. I hope the project files will not clog up anyone's mailbox, at a couple of megabytes each. Thanks, Jeremy

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Atoms bug & Athena request
by Bruce Ravel 04 Oct '12

04 Oct '12

Fred: Thanks for the bug report. It was a simple fix and I even uncovered another mistake in how crystal data that is entered by hand gets interpreted. Cool! Bradley: You'll be putin' on your dancing shoes after the next release. The combinatorial output files will be named as you requested. As always, thanks for the feedback. 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 Homepage: http://xafs.org/BruceRavel Software: https://github.com/bruceravel

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