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

reporting a problem
by Ronald A. Quinlan 16 Apr '14

16 Apr '14

To whom it may concern: I recently downloaded the new Demeter (Athena). However, every time I attempt to do a LCF the system closes. I have installed Xcode and Line Command Tools for my operating systems (OS X 10.8.5). Any advice would be appreciated. RAQ

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wavelet transforms for EXAFS
by Matt Newville 14 Apr '14

14 Apr '14

Hi Folks, It's been on my To-Do list for many years, and was one of the arguments for needing to be able to handle multi-dimensional arrays for EXAFS analysis. So I'm happy to say that the Continuous Cauchy Wavelet transform of Munuz, Argoul, and Farges (from American Mineralogist 2003) is now (only ten years late) available in Larch. See http://xraypy.github.io/xraylarch/xafs/wavelets.html for an example. The code (see https://github.com/xraypy/xraylarch/blob/master/plugins/xafs/cauchy_wavelet… ) is adopted from the matlab code of M Munoz and F Farges, and that publication should be used as the citation for this routine. I know there are other implementations of wavelet transforms for EXAFS.... suggestions for changes or additions are welcome, as is additional code. The ability to actually fit data in wavelet space is not yet implemented. This was sort of planned for, and so shouldn't be too difficult to do. If anyone is interested in trying to fit EXAFS data in wavelet space, please let me know. I try to avoid too many announcements about why you should be using Larch instead of Ifeffit, but this is a clear case of something that was impossible in Ifeffit, but added as a single file of code (less than 150 lines, including code documentation) to Larch. --Matt

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Demeter: Problem closing communication to gnuplot
by George Sterbinsky 13 Apr '14

13 Apr '14

Hello, I am trying to learn to use Demeter following The Demeter Programmer Guide. When I attempt to run the first example script in the importing data section I get the following error message: Graphics::GnuplotIF (object 1): problem closing communication to gnuplot I also see the plot window flash open and then closed on my screen. I am using perl 5.16.1 on mac OSX 10.8.5. If anyone can provide any suggestions as to how I might correct this please let me know. Thank you, George

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Athena Ubuntu 12.04 LTS
by David Pickup 10 Apr '14

10 Apr '14

Hello, I'm running Athena (Demeter 0.9.20) with Ubuntu 12.04 LTS. Every time I go to the 'align data' window (with data open), Athena closes and the following message appears in the terminal: Usage: Wx::ComboBox::GetClientData(THIS, n) at /home/dave/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/UI/Athena/Align.pm line 161, <F> line 1. Any suggestions on how to fix this problem. Thanks, Dave -- ----------------------------------------------------- Dr Dave Pickup School of Physical Sciences Ingram Building University of Kent Canterbury CT2 7NH Tel. 01227 823276 Fax. 01227 827558

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Dafs - DIFFKK
by Alessandro Lisboa 10 Apr '14

10 Apr '14

Dear, My name is Alessandro Lisboa. I am a phd student of physics in Brazil - University of Brasilia. In the last February was held the first experiment DAFS in the Laboratório Nacional de Luz Síncrotron of Brazil. I performed this experiment and now I'm trying to analyze the data. I am having difficulty to establishing a procedure for analysis. I've read many things about. I tried to generate the diffkk.inp but I can not get result. I do not know what I'm doing wrong. I ask, please, help me with a procedure to analyze. For example, what is the sequence of files that need to create and run? I would be eternally grateful for your help. Regards, Alessandro Lisboa -- ----- *M.Sc. Alessandro F. Lisboa MoreiraPh.D. Student Complex Fluids GroupUniversidade de Brasília (UnB) - Instituto de FísicaBrasília/DF (Brazil)*

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Larch: problems importing feff paths
by Johan Nilsson 09 Apr '14

09 Apr '14

Hello, I'm experimenting a bit with exafs fitting in Larch but I've come across a problem when I try to import my feff paths. Basically what happens is: $ larch Larch 0.9.22 (12-Dec-2013) M. Newville, T. Trainor using python 2.7.5, numpy 1.7.1, wx-enabled, wx version 2.8.12.1 larch> path = feffpath('feff0001.dat') file <stdin>, line 0 IndexError: list index out of range path = feffpath('feff0001.dat') ^^^ larch> I don't know if this is an issue with my input file to feff or if this is some sort of bug in Larch. I wrote the feff.inp from scratch using a template and the structure is supposed to be bulk PdO. I've attached my feff.inp and feff0001.dat if someone wants to try and reproduce the problem. I tried another set of paths that was calculated for FeO using an input file from webatoms and those appear to import without issues. I've attached those as well in a zip if someone wants to compare the two sets. I'm running Ubuntu 13.10 on my PC. Best regards, Johan

2 1

D-Atoms program, common positions and occupancies
by Moneeb Shatnawi 09 Apr '14

09 Apr '14

Dear Robert Gordon, Hello, Thank you so much for the reply. Yes, it turned out that I was using a relaxed model of CdSe where I should have changed the space group accordingly. When I replaced the input file with the correct one, everything went fine with no error messages, I appreciate your help, Moneeb

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my backlog of Demeter chores
by Bruce Ravel 08 Apr '14

08 Apr '14

Hi everyone, For the last couple of weeks, I have been having trouble finding time to address the bugs that have been reported. Moneed Shatnawi, Alexander Britz, Matt Frith, Mengling Stuckman, Alison Tebo, and Thomas Huthwelker have all asked reasonable questions about actual issues with the software. I am writing today to assure them that they are on my mind, but there haven't been enough hours in the day or days in the week recently for me to address the problems. But I will! Soon, I hope. Cheers, B -- Bruce Ravel ------------------------------------ bravel(a)bnl.gov National Institute of Standards and Technology Synchrotron Science 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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D-Atoms program, common positions and occupancies
by Moneeb Shatnawi 07 Apr '14

07 Apr '14

Dear Bruce Ravel, Hello, I am Moneeb Shatnawi from the University of Jordan. I have a question and I appreciate your help in advance. I have installed the Demeter program (version 0.9.18) and I tried to use your (D)Atoms program using the attached input files. When I try to run atoms, I get a warning message stating that two sites generate one or more common positions and their occupancies sum to more than 1. (attached also the warning message that I got). If I ignore this warning message and try to run FEFF, the program crashes. When I change the space group to P 1 (as indicated by the message) , the program runs well. My question is, could you please figure out the problem with these input files, so that I can run them with the correct space group? Thank you so much in advance, Moneeb

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Re: [Ifeffit] Problem with importing projects from ATHENA into ARTEMIS
by Matt Newville 07 Apr '14

07 Apr '14

Hi Alexander, I think you may not alone in having this issue. You should be using normalized chi(k) in Artemis, but I don't think Artemis would be reading chi(k) from the project file incorrectly.... Perhaps there is something strange about how you're doing the normalization? Or perhaps it is just a question of what k-weighting is being used for the plot. Unfortunately, the PNGs I see have been cropped and don't show the labels of the axes. I'm sending this to the Ifeffit mailing list, where you'll probably get a more complete answer. On Mon, Apr 7, 2014 at 9:57 AM, Britz, Alexander <alexander.britz(a)xfel.eu> wrote: > Dear Mr. Newville, > > I came across a problem when I import an ATHENA project after normalization into ARTEMIS. Maybe you could tell me who to contact about this problem. Let me try to explain it in few words: > > I normalize my EXAFS data in ATHENA and safe it a s a .prj file. When I open the .prj file in ARTEMIS I noticed, that the amplitude of some oscillations have changed. When I save the chi(k) as .txt, this problem does not occur. When I open the chi(k) text file in ARTEMIS, the normalization and the amplitude of the oscillations are exactly the same as in ATHEN. > > I have attached a .png file for the EXAFS in k-space. It is the same .prj file, one time opened in ARTEMIS, one time in ATHENA. To be more specific, the amplitude of the oscillation at k=3 is -1.4 and -1.6, respectively. > > Thank you very much for your help in advance! > > Best regards from Hamburg, > Alexander > > ________________________________________ > Alexander Britz > European XFEL GmbH > alexander.britz(a)xfel.eu > Tel. +49 (0)40 8998-6986 > Fax +49 (0)40 8998-1905 > www.xfel.eu/de > > Postadresse: Notkestraße 85, 22607 Hamburg > Sitz: Albert-Einstein-Ring 19, 22761 Hamburg > > Geschäftsführer: Prof. Dr. Massimo Altarelli, Dr. Claudia Burger > Registriert als European X-Ray Free-Electron Laser Facility GmbH > beim Amtsgericht Hamburg, HRB 111165 > > > > -- --Matt Newville <newville at cars.uchicago.edu> 630-252-0431

2 1

Peaks in MCA spectra
by George Sterbinsky 02 Apr '14

02 Apr '14

Hello, I am writing with a general XAS question. It does not necessarily pertain to Ifeffit, however, I think the topic is something some, maybe most, list members will be knowledgeable about. So it seems like this list is a good place to post this question. On to the question. I have attached a plot of a MCA spectrum collected with a vortex silicon drift detector. The spectrum is actually the average of several spectra, all collected in the post edge region of the Co L-edge. The spectra were averaged to reduce noise. The three peaks result from fluorescence from carbon, oxygen, and cobalt. Low-energy shoulders on the Co and O peaks are also observed. These can be seen as the regions of the spectrum that are not well reproduced by the fit. The main reason I included the fit in the plot is to illustrate the presence of these shoulders, particularly in the oxygen florescence, where the additional intensity is not so obvious. I am writing to see if anyone has any suggestion as to what the origins of these peaks might be. They are not due to additional elements, as they appear at the same incident energies as the main florescence peaks, i.e. the Co shoulder appears at the same incident energies as the main Co peak, and the O shoulder appears at the same incident energies as the main O peak. It is possible that the peaks result form other transitions. Considering Co, the main peak is due to L3/L2-M4 transitions, and the shoulder is in a position that could be consistent with L3/L2-M1 transitions. However, by fitting the peaks with Gaussians, one finds an area for the shoulder that is about 25% of the area of the main peak. This is significantly larger than what one might expect from tabulated transition strengths like those given in Hephaestus. To summarize, does anyone know what these shoulders might result from if not lower energy transitions? If they are low energy transitions, why would the relative transition strengths differ from tabulated values? Thank you, George

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Vacancy
by Khalid, Syed 31 Mar '14

31 Mar '14

The Laboratory of Excellence Plasmas in Paris LABEX PLAS@PAR, University Pierre et Marie CURIE 4 place Jussieu, 75005 Paris, FRANCE Vacancy at LABEX PLAS@PAR Three years fixed term vacancy, from May 2014 Conception and experimental techniques engineer. PLAS@PAR is a laboratory of excellence that federates leading plasma scientists in the Paris area, working in different scientific sectors. PLAS@PAR stimulates fundamental research in plasma physics and promotes innovation in domains ranging from nanotechnology to environment, aeronautics and security as also in the areas of environmental protection and medicine. Context and mission : The engineer will work directly with teams whose activities are centered on fundamental processes that occur in hot plasmas. They belong to the Laboratoire de Chimie Physique-Matière et Rayonnement (LCPMR), the Institut des NanoSciences de Paris (INSP) and the Laboratoire pour l'Utilisation des Lasers Intenses (LULI). The engineer will be based in the LCPMR. The engineer will take care of the conception and the development of an innovative experimental setup on X-ray photon detection in the energy range from 2 to 5 keV. This instrumentation will include a multi-crystal spectrometer combined to a fast position sensitive detector leading to high detection efficiency allowing for coincidence measurements with other particles and high resolving power. Core Activities : The engineer will have to analyze the scientific needs of the different teams involved, to conceive the instrument, and to evaluate and propose the techniques that should be used. He will develop the methods of measurements, write the specifications, to organize the progress in the achievement, manage the measurements, and organize the installation, the dismantling and the travel of the setup between the different laboratories as well as at the large facilities where test experiments will be performed (particle accelerators, synchrotron radiation facilities, free electron lasers). Skills : The engineer should have a good knowledge in physics (Atomic and Molecular Physics), in science and techniques for engineer, more specifically in the domain of X-ray photon detection. Skills in ultra high vacuum technologies, experimentation and measurement are required. The engineer should have a good level in english (spoken and written), should know how to work in a team and will have to adapt himself to the constraints of experimental research. Contacts Marc Simon, tel.+33 1 44 27 66 20 marc.simon(a)upmc.fr Dominique Vernhet, tel. +33 1 44 27 45 18 dominique.vernhet(a)insp.jussieu.fr Syed Khalid Beamline Scientist and Spokesperson X18B and X19A NSLS-NSLS-II, Photon Sciences Division, 98, Rochester Street, Bldg. 743, 3L146 Brookhaven National Laboratory, Upton, NY 11973 khalid(a)bnl.gov<mailto:khalid@bnl.gov> Phone: 631-344-7496 Fax:631-344-7039

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Interest in more accurate theoretical standards
by Samuel T. Chill 25 Mar '14

25 Mar '14

Dear List, I have noticed that EXAFS fits to Au foils at 298 K underestimate the known equilibrium bond length. According to the CRC Handbook the lattice constant at 298 K is 4.0782 +/- 0.0002 Å. This is a bond length of 2.884 Å. However, in published EXAFS work[1] as well as fits that I have performed the bond length is about 2.867 Å. The error is small -- about half a percent too short -- but I am interested in using EXAFS to study relatively small changes in bond length and I am curious about the resolution that can be achieved. I want to understand the source of this error. I think the two biggest sources of error would be correlation between variables in the fitting model and errors in the theoretical standard (FEFF6 in this case). The random experimental error for a foil should be negligible. I would like to know if it is possible to create a better theoretical standard using a more ab initio approach. Is anyone aware of any other software for performing more accurate EXAFS calculations? It is okay if it is a very expensive calculation as I have plenty of computer time. I have seen that some DFT packages can perform XANES calculations, but I have seen no mention of EXAFS. Thanks, Sam Chill 1. http://journals.aps.org/prb/abstract/10.1103/PhysRevB.85.195419

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Bug report: Artemis cannot re-open saved projects
by Mengling Yi Stuckman 25 Mar '14

25 Mar '14

Dear all, I'm using Demeter version 0.9.18.2 in Windows 7 Enterprise. Starting from yesterday, I could not re-open what I saved as ***.fpj any more. I tried to re-open my previous projects as well created new projects and then re-opened them. Artemis program would close after spending 1 or 2 seconds in trying to load what I asked it to load. Mainly, the following two error messages were showing in the log file in the %APPDATA%\demeter when I tried to open different project files: Can't call method "workspace" without a package or object reference at C:/strawberry/perl/site/lib/Demeter/Fit.pm line 1550. Can't call method "group" on an undefined value at C:/strawberry/perl/site/lib/Demeter/UI/Artemis/Project.pm line 466. I only had problems with loading ***.fpj files. Athena projects and feff input files can be imported in Artemis as normal. Thank you very much if you can help to fix the problem! Mengling -- Mengling Yi Stuckman Graduate Research Assistant Civil and Environmental Engineering and Geodetic Science Ohio State University 2070 Neil Ave., Columbus, OH, 43210

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questions about ifeffit
by Artillery 24 Mar '14

24 Mar '14

Hi, I am a student from Shanghai. Now I am using IFEFFIT to do my thesis. Athena is useful to process the raw data and provides figures after background removal or E-k space transformation. I want to know whether I can obtain the processed data. For example, the data after the spectrum has been normalized. How can I get these data? I am looking forward to your reply. Best regards, Jingyuan

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Re: [Ifeffit] Bug report: Artemis cannot re-open saved projects
by Mengling Yi Stuckman 20 Mar '14

20 Mar '14

Sorry I think my attachment didn't go through. Maybe the zip file will work. Mengling On Thu, Mar 20, 2014 at 9:22 AM, Mengling Stuckman <menglingyi1023(a)gmail.com > wrote: > Thanks, Bruce, > > I'm sending a couple. One is new that I didn't do any fit. The other is > old that contained my fitting. Both of them can't open in my Artemis. > > Mengling > > > On Wed, Mar 19, 2014 at 5:47 PM, Bruce Ravel <bravel(a)bnl.gov> wrote: > >> >> Can you humor me and send me one of your .fpj files? I would like to >> examine its contents. >> >> B >> >> >> On 03/19/2014 05:36 PM, Mengling Stuckman wrote: >> >>> Thank you, Bruce, >>> >>> This is the complete log file: >>> >>> "Started at 2014-03-19T14:26:09 >>> Win7Enterprise (64-bit) Service Pack 1Service Pack 16176012102561 >>> >>> >>> PATH: >>> C:\windows\system32;C:\windows;C:\windows\System32\ >>> Wbem;C:\windows\System32\WindowsPowerShell\v1.0\;C:\ >>> strawberry\perl\bin;C:\strawberry\perl\site\bin;C:\strawberry\c\bin;C:\ >>> strawberry1\perl\bin;C:\strawberry1\perl\site\bin;C:\ >>> strawberry1\c\bin;\\admin.netl.doe.gov >>> <http://admin.netl.doe.gov>\it\Oracle11g\product\11.2.0\client_1\bin; >>> >>> >>> perl version: v5.12.3 >>> >>> @INC: >>> C:/strawberry/perl/site/lib >>> C:/strawberry/perl/vendor/lib >>> C:/strawberry/perl/lib >>> . >>> >>> Can't call method "workspace" without a package or object reference at >>> C:/strawberry/perl/site/lib/Demeter/Fit.pm line 1550." >>> >>> or this very last sentence will change to >>> >>> "Can't call method "group" on an undefined value at >>> C:/strawberry/perl/site/lib/Demeter/UI/Artemis/Project.pm line 466." >>> if I open a different .fpj file. >>> >>> Because the first few lines were similar to what I saw in Athena log >>> file when Athena is working, I didn't cite these. >>> >>> Thank you very much for double-checking it! >>> >>> I did try to check the permission of that folder by adding a file into >>> that folder and extracting a zip file into that folder. Neither had any >>> problem. I do have permission of that folder. >>> >>> I also tried to open my files in Artemis installed on several other >>> computers in my workplace. Other computers didn't work as well. I guess >>> it might be a problem with the operating system/software conflict in my >>> workplace? I didn't install any other software by myself. All the other >>> updates for antivirus or Windows 7 are automatic through workplace >>> system management that I don't have control. I might be able to call IT >>> support tomorrow to see if they know anything about the system that >>> might have conflict with Demeter. >>> >>> "Without being able to watch this on one of my computers, I can only >>> guess what the problem might be by examining the two lines of code you >>> cite." >>> >>> I am wondering how to examine the two lines of code I cited. Maybe I >>> could talk to IT support about the code and see if there is anything >>> they or we can do to fix that. >>> >>> Really appreciated for your replies! I know this is a very personalized >>> computer problem, not related to your software, which might be beyond >>> your duty to fix. So really thankful for your help! >>> >>> Mengling >>> >>> >>> On Wed, Mar 19, 2014 at 4:44 PM, Bruce Ravel <bravel(a)bnl.gov >>> <mailto:bravel@bnl.gov>> wrote: >>> >>> On 03/19/2014 04:19 PM, Mengling Stuckman wrote: >>> >>> >>> Again, the message showing in the log file is: >>> "Can't call method "workspace" without a package or object >>> reference at >>> C:/strawberry/perl/site/lib/__Demeter/Fit.pm line 1550." >>> >>> >>> or sometimes: >>> >>> "Can't call method "group" on an undefined value at >>> C:/strawberry/perl/site/lib/__Demeter/UI/Artemis/Project.pm line >>> >>> 466." >>> >>> >>> Are you quite sure that is the only text in the log file? >>> >>> Demeter first writes several lines about the environment in which >>> Demeter is operating. The error message is almost always followed by >>> several lines of backtrace. All of that provides context for me to >>> understand the proximal cause of the problem. If you extract a part >>> of the log file, then that context is lost to me. >>> >>> >>> Demeter also seemed to work fine last week and only stopped >>> working >>> yesterday. I didn't update anything on my work computer, so I >>> don't >>> know what is causing the problem. >>> >>> >>> Artemis worked on that computer last week and does not work this >>> week? >>> And you did nothing to change the computer? Something doesn't add >>> up. >>> >>> Did your anti virus software update? Did your institution's system >>> administrators perform an update? Did you install any new software? >>> Anything? It's hard for me to understand how the behavior of the >>> program can change simply by walking away for a few days. >>> >>> Without being able to watch this on one of my computers, I can only >>> guess what the problem might be by examining the two lines of code >>> you >>> cite. >>> >>> My best guess is that something is preventing you from unpacking the >>> project file. An .fpj file is nothing more than a zip file with a >>> different file extension. It gets unpacked in %APPDATA%\stash (where >>> %APPDATA% is the location of the log file). That means that you have >>> to have permission to write files to that location. So, my best >>> guess >>> is that something is preventing you from writing to that space. I >>> have no guess for what the cause of that is. >>> >>> So, check the permission of that folder. Try making a file in that >>> folder by hand. Try extracting a zip file buy hand into that folder. >>> >>> If not that, then I'm afraid I'm out of ideas. >>> >>> >>> B >>> >>> >>> -- >>> Bruce Ravel ------------------------------__------ bravel(a)bnl.gov >>> <mailto:bravel@bnl.gov> >>> >>> >>> National Institute of Standards and Technology >>> Synchrotron Science Group at NSLS --- Beamlines U7A, X24A, X23A2 >>> Building 535A >>> Upton NY, 11973 >>> >>> Homepage: http://xafs.org/BruceRavel >>> Software: https://github.com/bruceravel >>> _________________________________________________ >>> Ifeffit mailing list >>> Ifeffit(a)millenia.cars.aps.anl.__gov >>> <mailto:Ifeffit@millenia.cars.aps.anl.gov> >>> http://millenia.cars.aps.anl.__gov/mailman/listinfo/ifeffit >>> >>> <http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit> >>> >>> >>> >>> >>> >>> -- >>> Mengling Stuckman >>> ORISE Research Fellow >>> National Energy Technology Laboratory >>> U.S. Department of Energy >>> Pittsburgh, PA >>> STUCKMAN.MENGLING(a)CONTR.NETL.DOE.GOV >>> <mailto:STUCKMAN.MENGLING@CONTR.NETL.DOE.GOV> >>> Office: 412-386-7387 >>> >>> >>> >>> _______________________________________________ >>> 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 Science Group at NSLS --- Beamlines U7A, X24A, X23A2 >> Building 535A >> Upton NY, 11973 >> >> Homepage: http://xafs.org/BruceRavel >> Software: https://github.com/bruceravel >> _______________________________________________ >> Ifeffit mailing list >> Ifeffit(a)millenia.cars.aps.anl.gov >> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit >> >> >> > > > -- > Mengling Stuckman > ORISE Research Fellow > National Energy Technology Laboratory > U.S. Department of Energy > Pittsburgh, PA > STUCKMAN.MENGLING(a)CONTR.NETL.DOE.GOV > Office: 412-386-7387 > -- Mengling Yi Stuckman Graduate Research Assistant Civil and Environmental Engineering and Geodetic Science Ohio State University 2070 Neil Ave., Columbus, OH, 43210

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Inequivalent atomic positions (V2O5 xerogel)
by Douglas Langie da Silva 18 Mar '14

18 Mar '14

Dear all, I am working with EXAFS data of V2O5 xerogel. In this form, the V2O5 present a monoclinic structure formed by bi-layers of VO5 pyramids intercalated with water molecules. Fig 1 attached presents a view of the V2O5 xerogel structure. There are two Vanadium atoms per unit cell, each one surrounded by oxygen atoms at distinct distances, characterizing two inequivalent sites. My question is how to fit the data in dartemis considering the two inequivalent positions? My first approach was run Feff two times. Then I get two theoretical models, one for V1 atoms and the other for the V2 atoms. Each of Feff runs are present attached as model V1 and model V2. After that I transfer the paths of the first shell of each model to dartesmis data windows (fig 2) and proceed with the fit. We pay attention in the site fraction of each vanadium atom in order to setup the S02 parameter for each model. Without attempting at this point with the numbers, the final results are present in Fig. 3 e 4. Fig 4 presents the log file and the results for the each patch. My question is: this procedure is valid? Since now thak you. -- Douglas Langie da Silva Instituto de Física e Matemática Departamento de Física Universidade Federal de Pelotas Campus Universiário s/n CP 354 Pelotas/RS CEP 96010-900 55 53 32757477 55 53 32757345 Douglas Langie da Silva Physics Department Federal University of Pelotas POBox 354 Pelotas/RS ZCode 96010-900 55 53 32757477 55 53 32757345

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EXAFS Fitting for Ni sorb to bacterial biomass and Mn oxides
by Sathish Mayanna 18 Mar '14

18 Mar '14

Dear all So far, this forum has been very helpful for me to learn and understand how to fit EXAFS spectra of Mn oxides, thanks everyone for your suggestions. Recently, I am working with Ni k-edge EXAFS and I have kind of similar question as Abhijeet Gaur (Ifeffit Digest, Vol 133, Issue 1), in my case, I am trying to fit EXAFS spectra of Ni(II) sorbed to bacterial biomass and Mn oxides (attached). I followed the Matt suggestions by replacing Ni in place of Mn after running Atoms (birnessite model) to generate feff.inp. I have two questions regarding this: 1) Ni(II) can be surface sorbed and or incorporated into Mn oxide structures. But, I cannot generate paths for this particular r-space. What and how can I edit the feff calculations? (attached). 2) Ni(II) sorp to bacterial biomass via some organic ligands (humic or carboxylic acids): The first shell mainly associates with Ni-O distances, there might be also Ni-C distances in later shells. I am wondering, how can I input the C in atoms or feff calculations? I would be happy to receive your comments. Regards Sathish

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Re: [Ifeffit] Ifeffit Digest, Vol 133, Issue 1
by Abhijeet Gaur 13 Mar '14

13 Mar '14

Hi Matt, Thanks for your suggestion. I will use this for the analysis of my sample. I have a query that what if I change the Mn by Zn at the Atoms page calculation so that the feff.inp file has already Zn instead of Mn. Is there any difference between the two methods. With thanks Abhijeet On Wed, Mar 12, 2014 at 10:30 PM, <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. Analysis of EXAFS data of a Zn sample with the theoretical > model of a similar Mn sample (Abhijeet Gaur) > 2. Re: Analysis of EXAFS data of a Zn sample with the > theoretical model of a similar Mn sample (Matt Newville) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Wed, 12 Mar 2014 19:22:42 +0530 > From: Abhijeet Gaur <abhijeetgaur9(a)gmail.com> > To: ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Subject: [Ifeffit] Analysis of EXAFS data of a Zn sample with the > theoretical model of a similar Mn sample > Message-ID: > <CAEq27Q1tZfmsb+-3HK2= > gWhK3ZGdXbSue79wpRT7wedG_nAjLQ(a)mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > Hi all, > I am trying to analyse the EXAFS data of Zn sample whose > structure is not available. > The crystallographic data is available for a Mn sample which is > likely to have same coordination environment as Zn sample . > Is it possible to use the theoretical model generated for Mn > sample for the EXAFS analysis of the Zn sample? > How much error is expected in the structural parameters > obtained from such fittings? > > With thanks in advance > > -- > Dr. Abhijeet Gaur >

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Analysis of EXAFS data of a Zn sample with the theoretical model of a similar Mn sample
by Abhijeet Gaur 12 Mar '14

12 Mar '14

Hi all, I am trying to analyse the EXAFS data of Zn sample whose structure is not available. The crystallographic data is available for a Mn sample which is likely to have same coordination environment as Zn sample . Is it possible to use the theoretical model generated for Mn sample for the EXAFS analysis of the Zn sample? How much error is expected in the structural parameters obtained from such fittings? With thanks in advance -- Dr. Abhijeet Gaur

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Saving and reopening project files in Artemis 0.9.18.2 on Windows 8.0 Pro x64
by Godfrey, Ian 28 Feb '14

28 Feb '14

Dear All, I'm encountering a problem whenever I save a fitting project in Artemis (I have tried both the "Save Project" and "Save Current Fit" options from the file menu) and then try to reopen it . I have only encountered the issue with quick first shell fits, but I haven't tried anything else recently. Specifically the parameters in the paths list are reset to their default value (while those in the GDS window are not) when I reopen the file and when I try and fit the data again Artemis gives a message that: "This data file does not exist" The data file has not been moved, deleted or otherwise modified on my computer. It may be relevant that I'm not importing an Athena project into Artemis, but I'm importing a chi(k) file (*.cho) exported from Viper (https://www.cells.es/Beamlines/CLAESS/software/viper.html) (export chi(k) on original grid). I also frequently get a "perl.exe has stopped working A problem caused the programme to stop working correctly. Windows will close the program and notify you if a solution is available" error from Windows when exiting Artemis, which could be related. I have attached Artemis log files from running the software to both save and open a project and I have attached an example problematic project file. To reproduce: * Start Artemis * File > Import > chi(k) data * Import a chi(k) data file * Set up a quick first shell fit * Customise some of the parameter names * Run a fit * File > Save Current Fit or File > Save Project (as) * Close Artemis * Reopen the saved project file * The parameter names in the paths list have been reset to their default (but those in GDS have not) * Run a fit * Artemis will complain that the data file is missing If anyone has any suggestions for a workaround or knows whether this is a bug in Artemis or a problem at my end I'd be grateful to hear. Thanks, Ian ---- Ian Godfrey PhD Student, UCL/JAIST Programme, Industrial Doctorate Centre in Molecular Modelling and Materials Science, Department of Chemistry, University College London. i.godfrey(a)ucl.ac.uk<mailto:i.godfrey@ucl.ac.uk> 02076 794864

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Fwd: problems with setting parameters in new Artemis (Demeter 0.9.16)
by Cristina Alonso Escobar 28 Feb '14

28 Feb '14

Dear All, I am trying to fit the first FT shell in Artemis with a mixture of two different compounds (octahedral and tetrahedral models). I would like to quantify the ratio between this two compounds in my sample so I decided to multiply So2 by a parameter called "a" in one model and by "(1-a)" in the other. I would like to know: 1.- How can I restrain "a" ? I tried to manually add a restraint, but I do not know how to make an interval restraint...( 0<a<1) 2.- If you select "restrain" and after in the math expression "build restrain from ..." What is the meaning of scale by? Why the program duplicate the restrain (i.e restrain- a and restrain- res_a - 1* penalty (a, 0, 1)? I think I am not doing well because the value of my parameter "a" is suspiciously always 0. Thank you in advance, *** *** *** *** *** *** *** *** *** Cristina Alonso-Escobar. PhD student Instituto de Tecnología Química (UPV-CSIC) Avda. de los Naranjos s/n 46022 Valencia (Spain) http://itq.upv-csic.es Tfno: +34 96 387 7800 Fax: +34 96 387 9444 ----- Terminar mensaje reenviado ----- *** *** *** *** *** *** *** *** *** Cristina Alonso-Escobar. PhD student Instituto de Tecnología Química (UPV-CSIC) Avda. de los Naranjos s/n 46022 Valencia (Spain) http://itq.upv-csic.es Tfno: +34 96 387 7800 Fax: +34 96 387 9444

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3rd and 4th parameter in Artemis path fitting
by RAFAYAHER＠alum.us.es 26 Feb '14

26 Feb '14

Hello, I have been analyzing some EXAFS data with Artemis, and I was wondering what are the 3rd and 4th parameters in the path parameters window. Best regards, Rafael.

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XAS position at India Technology Center
by Shelly Kelly 25 Feb '14

25 Feb '14

Dear XAS community: *Job Description: XAS Specialist* UOP Honeywell has strong capabilities in the area of X-ray absorption spectroscopy, tomography, XRD, XPS, and molecular modeling. The group is now seeking for an XAS modeling specialist to strengthen its team further. The position is based at Honeywell India Technology Center. *Responsibilities:* - EXAFS modeling and interpretation of spectra from catalysts and adsorbents - Contribute to the planning and implementation of in situ X-ray absorption spectroscopy experiments. - Ability to assess the quality of XAS data as collected and to identify problems. - Generation of XAS data reports using Athena/Artemis include: comparisons of XANES and EXAFS spectra, linear combination fitting of XANES spectra, and EXAFS interpretation of the spectra in terms of metal speciation. - Participate in all departmental safety activities and conduct all work with a high degree of attention to safety. - Utilize six-sigma tools as necessary to implement project work. *Basic Candidate Qualifications:* - PhD in physics, chemistry, and chemical engineering or similar is required. - Minimum of 2 year experience with synchrotron beam line operations and data analysis. (This experience can include graduate level work within an academic environment.) *Additional Candidate Qualifications:* - Experience in Industrial Catalysis Research or Materials Research setting is considered ideal. - Excellent oral and written communication skills. - Knowledge of FEFF, x-ray optics, and instrument automation is considered a strong plus. - Strong demonstration of ability to work in a team environment across various time zones - Ability to travel up to 10% on an annual basis Thank-you, Shelly Kelly Applicants please provide CV and references to Dr. Shelly Kelly at Shelly.Kelly(a)Honeywell.com

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EXAFS with multiple absorbers
by Francisco Garcia 22 Feb '14

22 Feb '14

Dear users, I would like to know if FEFF8 or FEFF9 can compute the EXAFS when multiple absorbers are present in the sample. Thank you.

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