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

Re: [Ifeffit] Ifeff calculation
by Dien.Li＠srnl.doe.gov 15 Aug '18

15 Aug '18

Hi, Carlo and Matt or others Attached please find the cif crystal structure data file for NaReO4 that was downloaded from Crystallography Open database. As I added it into Artemis for calculation, it gave error message saying that it has more than 500 atoms that exceeds the limit. Could you help to troubleshooting?? Thanks a lot. Dien Li -----Original Message----- From: Ifeffit <ifeffit-bounces(a)millenia.cars.aps.anl.gov> On Behalf Of ifeffit-request(a)millenia.cars.aps.anl.gov Sent: Tuesday, August 14, 2018 5:29 PM To: ifeffit(a)millenia.cars.aps.anl.gov Subject: Ifeffit Digest, Vol 186, Issue 13 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: LCF on Larch - EXAFS Region (Matt Newville) 2. Re: wavelet transforms for EXAFS (Matt Newville) ---------------------------------------------------------------------- Message: 1 Date: Tue, 14 Aug 2018 12:33:35 -0500 From: Matt Newville <newville(a)cars.uchicago.edu> To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> Subject: Re: [Ifeffit] LCF on Larch - EXAFS Region Message-ID: <CA+7ESbr8s-gQOeLOo302hTdtT+XLS8g55goXvYm6hqJFiLCkaQ(a)mail.gmail.com> Content-Type: text/plain; charset="utf-8" Hi Martin and Mike, Thanks -- I'll take a closer look at your paper on this! I think we all basically agree that linear analysis of EXAFS can work, but also that compared to linear analysis of XANES, linear analysis of EXAFS has a few more caveats and issues that need to be addressed for each case. On Mon, Aug 13, 2018 at 8:26 PM Martin McBriarty <memcbr(a)gmail.com> wrote: > Matt, > > Glad to read your impressions of EXAFS LCF. I've had reasonable success > with LCF using EXAFS spectra generated by ab initio molecular dynamics > (AIMD) to figure out the local structure of dopants whose preferred > coordination is symmetrically dissimilar from the crystals they inhabit, > i.e. for which there are no good experimental standards. This can be pretty > tough to do accurately with shell-by-shell fitting. > > As you point out, disorder is a huge hurdle (in both LCF and > shell-by-shell EXAFS analysis). We assume that a good AIMD model will > simulate thermal disorder pretty well, but there are likely differences in > configurational disorder between a periodic infinite structure and the real > material due to defects. Fortunately, defects can be explicitly accounted > for in a simulation, assuming you have the computational capability to > screen a set of defect configurations. > > Background subtraction should ideally be done using the same procedure for > all data. Theoretical data could be used to refine a background subtraction > procedure; spline fit parameters such as Rbkg or clamping may be tweaked to > improve agreement between a simulated chi(k) and a measured standard over a > reasonable k-range. > > Simulating spectra with a range of binding energy offsets can explicitly > address the problem of E0 choice, but it can also be used as a fudge factor > for strain. In my LCFs, dE0 is the only parameter besides the fractions of > the chosen phases. > > To address the above problems, benchmarking is key. Quantitative agreement > should be sought between simulated spectra and experimental standards to > ensure the theory is sound and the chi(k) extraction is reasonable. > However, there are probably still systematic sources of error which are > larger than the uncertainties Athena's LCF tool will report; I agree with > Mike's practical estimate of 10% or so. > > I discuss these issues in somewhat greater detail in my recent (open > access!) article that demonstrates how LCF using AIMD-simulated spectra > yields answers that shell-by-shell fitting struggles with due to multiple > overlapping components: https://pubs.acs.org/doi/10.1021/acs.est.8b00297 > > Martin > > > On Sun, Aug 12, 2018 at 10:19 PM, Matt Newville < > newville(a)cars.uchicago.edu> wrote: > >> Hi Mike, >> >> On Thu, Aug 9, 2018 at 10:04 PM Mike Massey <mmassey(a)gmail.com> wrote: >> >>> This is interesting. Could you say more about your skepticism of the >>> robustness of EXAFS LCF, Matt? >>> >>> To be fair, it suffers from many of the same drawbacks of XANES LCF, >>> plus others. But I'm curious about your thoughts on it since yours seems to >>> be what amounts to a "strong opinion" on the subject. >>> >> >> >> I would not say that no one should ever do linear combination fitting for >> EXAFS. For sure, linear analysis of XANES is quite robust and verified >> many times to give good results, at least at level of a few percent. >> Linear analysis of EXAFS suffers more data processing challenges and >> conceptual problems that limit its robustness. For sure, there are cases >> for which it can work well. >> >> Longer answer: >> Any linear analysis (LCF, PCA, MCR-ALS, etc) of XANES works reasonably >> well (typically to a few percent) because: >> a) the processing needed is minimal. Data need to have a common >> energy calibration better than the intrinsic energy resolution -- typically >> energy calibration of 0.25 eV or better will be OK. Data need to have a >> consistent normalization of mu(E), typically to a few percent. Variations >> in these processing steps will have a direct and negative effect on the >> results. >> >> b) conceptually, the assumption is that there exists a nearly 1 to 1 >> correspondence between "local chemical configuration" and "measured XANES", >> and that the "local chemical configurations" that are being investigated >> are discrete and well-defined (ie "iron carbonate") and not continuous. >> That is, if you determine that your Fe XANES spectra is "50% iron >> carbonate and 50% iron sulfate" then implicit conclusion is that 50% of the >> iron atoms are iron carbonate and 50 percent are iron sulfate, not that all >> irons are 50% carbonate and 50% sulfate. >> >> To be clear, linear analysis of XANES does not work well to ppm levels, >> partly due to the poor experimental contrast (that is, mu(E) tend to all >> look alike and features are intrinsically broadened to the ~eV level), but >> also conceptually, because at the ppm level, local chemical configurations >> are not always limited to 3 to 10 discrete states. >> >> Linear Combination EXAFS is more challenging from both the processing and >> conceptual point of view. >> >> For Processing, EXAFS requires more data processing than XANES. The >> selection of E0 and the background mu0(E) will have an effect on linear >> analysis of EXAFS if not done consistently. It is not really obvious how >> E0 or mu0(E) can be selected consistently for very different spectra. >> >> Conceptually, EXAFS is much more sensitive to disorder and subtle >> variations in the bond lengths (thermal or static disorder) and can have >> significant variation in its sensitivity to second and further neighbors. >> In that sense, EXAFS is much less discrete and much more continuous in its >> variability across different kinds of local structures. >> >> Again, this is not to say that linear analysis of EXAFS cannot ever work, >> just that is probably more limited in applicability and absolute accuracy >> than linear analysis of XANES. Of course, for EXAFS you can also do an >> actual fit of structural parameters. The information content is somewhat >> limited so that refining multiple overlapping components may not always be >> possible, and linear combinations of end-member spectra may look >> attractive.... >> >> Hopefully, anyone who has other insights or experiences will be able to >> correct any of my misunderstandings. >> >> --Matt >> >> >> _______________________________________________ >> Ifeffit mailing list >> Ifeffit(a)millenia.cars.aps.anl.gov >> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit >> Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit >> >> > _______________________________________________ > Ifeffit mailing list > Ifeffit(a)millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit > -- --Matt Newville <newville at cars.uchicago.edu> 630-252-0431

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Basic questions about the preliminary data processing in Athena
by Haifeng Li 14 Aug '18

14 Aug '18

Dear ALL, I am a beginner in Athena. Recently I got the spectra and I am confusing about the data calibration and alignment. The manual shows that calibrate the reference data of one scan and align other reference data to that calibrated one. Here I want to show examples. I have two samples A and B, Each sample has three scans with the corresponding reference data. For sample A, 1st scan is calibrated and the other two scans are aligned to 1st scan. Then merge them into merged A. The same procedures for sample B and get merged B. If I want to compare XANES of sample A and B, do I need to align the merged reference data between A and B? If so, why? My understanding is that all scans (original data and merged data) in sample A and B are calibrated to standard edge energy. Why do they need to align? I appreciate your help. Thanks, Haifeng

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Re: [Ifeffit] wavelet transforms for EXAFS
by Clark Adam Hugh (PSI) 14 Aug '18

14 Aug '18

Hi Matt I recently had some problems incorporating the larch Cauchy wavelet transform into my program for rapid bulk processing of QEXAFS data (discussed http://millenia.cars.aps.anl.gov/pipermail/ifeffit/2014-April/007250.html) I particular after importing the relevant module into python the cauchy_wavelet(cwsam, kweight=kwwt, _larch=mylarch) function raises the error 'not callable'. As a work around I have explicitly copied the module code for the definition into my own script and this seems to resolve the issue. I also notice that at present that it is not possible to apply a windowing function within the wavelet transform, is this just a case of windowing the K space data that is fed to the module? I would also have interest in trying to fit the EXAFS data in the wavelet space, has there been any progress in Larch for performing this? As briefly discussed at the EXAFS conference another feature that I think would be very nice to include would be the possibility to use a Victoreen function for the post edge normalisation instead of a polynomial function. I also briefly discussed the application of the MBACK algorithm. Unless I am doing something incorrect, when trying to use the MBACK algorithm in Larch within python the following error is raised ' 'XrayDB' object has no attribute _getChantler'. In some cases it would be very interesting to apply the MBACK algorithm particularly when only a short data range is collected in some experiments. Thanks Adam Clark __________________________________________ Paul Scherrer Institut Adam Hugh Clark WLGA/133 5232 Villigen PSI Schweiz Telefon: +41 56 310 41 51 E-Mail: adam.clark(a)psi.ch

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LCF on Larch - EXAFS Region
by Garret Bland 14 Aug '18

14 Aug '18

Hello! I've recently been trying to use Larch instead of Athena for EXAFS analysis, and I mainly do linear combination fitting for my samples. It seems that the XANES fitting is doing just fine requesting a specified region to fit (-25 to +75 eV). When I try to fit in the k-space however, Larch does not request a specific region in k space. I try to input the eV values corresponding to the k value I want to fit, but it is still plotting in mu rather than k . Is there anyway I can change this and/or do it manually on the larch GUI? Any help would be appreciated! Thanks, Garret -- Garret Bland Graduate Student Carnegie Mellon University Civil and Environmental Engineering Porter Hall 207C Pittsburgh, PA, 15213

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Ph.D and Postdoctoral positions- Time-resolved X-ray Spectroscopy in Biological/Chemical Catalysis
by dooshaye.moonshiram 11 Aug '18

11 Aug '18

Dear all. We have a Ph.D and postdoctoral position available in time-resolved X-ray spectroscopy in biological and chemical catalysis. The details of the positions are attached. Please contact me or forward the attached positions if you or anyone you know might be interested. Many thanks and Best Regards, Dooshaye Moonshiram Group Leader IMDEA Nanociencia Calle Faraday 9, Madrid, Spain

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Demeter on ubuntu 14.04
by Edmund Welter 09 Aug '18

09 Aug '18

Dear all, I am hitting a wall trying to install the latest Demeter version on my ubuntu laptop. System: Ubuntu 14.04 Demeter: 0.9.26 perl: 5.18.2 pdl and pdl::stats from repositories. (I tried a newer versions from cpan, but ot no avail) moose: initially from repositories, than vs. 2.2011 from cpan I did follow the installation instructions on https://bruceravel.github.io/demeter/documents/SinglePage/demeter_nonroot.h… and tried to install demeter in ~/perl5 and also the instructions in: https://bruceravel.github.io/demeter/documents/SinglePage/installation.html to install Demeter as sudo Both attempts ended with the same result when I start dathena in a terminal the image of the goddess appears briefly and I get the following error messages in the terminal: --------------------------------------------------------------------- Invalid version format (non-numeric data) at /usr/local/lib/perl/5.18.2/Moose/Exporter.pm line 11, <DATA> line 90. BEGIN failed--compilation aborted at /usr/local/lib/perl/5.18.2/Moose/Exporter.pm line 11, <DATA> line 90. Compilation failed in require at /usr/local/lib/perl/5.18.2/Moose.pm line 15, <DATA> line 90. BEGIN failed--compilation aborted at /usr/local/lib/perl/5.18.2/Moose.pm line 15, <DATA> line 90. Compilation failed in require at /usr/local/lib/perl/5.18.2/Demeter.pm line 123, <DATA> line 90. BEGIN failed--compilation aborted at /usr/local/lib/perl/5.18.2/Demeter.pm line 123, <DATA> line 90. Compilation failed in require at /usr/local/lib/perl/5.18.2/Demeter/UI/Athena.pm line 24, <DATA> line 90. BEGIN failed--compilation aborted at /usr/local/lib/perl/5.18.2/Demeter/UI/Athena.pm line 24, <DATA> line 90. Compilation failed in require at /usr/local/bin/dathena line 31, <DATA> line 90. BEGIN failed--compilation aborted at /usr/local/bin/dathena line 31, <DATA> line 90. Use of uninitialized value $Larch::larch_exe in concatenation (.) or string at /usr/local/lib/perl/5.18.2/Larch.pm line 288, <DATA> line 90. Can't exec "-q": No such file or directory at /usr/local/lib/perl/5.18.2/Larch.pm line 288, <DATA> line 90. -------------------------------------------------------------------- When i try to start denv to create the nice overview of installed components I only get the following errors: -------------------------------------------------------------------- [PDL->Version: 10 PDL_CORE_VERSION: 8 XS_VERSION: ] PDL::Stats::Distr needs to be recompiled against the newly installed PDL at /usr/lib/perl/5.18/DynaLoader.pm line 207. Compilation failed in require at (eval 1130) line 5. BEGIN failed--compilation aborted at (eval 1130) line 5. BEGIN failed--compilation aborted at /usr/local/bin/denv line 24. Use of uninitialized value $Larch::larch_exe in concatenation (.) or string at /usr/local/lib/perl/5.18.2/Larch.pm line 288. Can't exec "-q": No such file or directory at /usr/local/lib/perl/5.18.2/Larch.pm line 288. ---------------------------------------------------------------------- This is insofar interesting as I got the same error about PDL when I tried to start dathena before I installed the pdl::stats module from cpan, that means when both, pdl and pdl::stats were installed from repositories. Any hint would be welcome, upgrading ubuntu to a newer LTS version might be useful (It is absolutely possible that something is weird with this installation after a lot of playing around) but I am currently reluctant to do so, because it will for sure break other things... Best regards, Edmund

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Artemis problem
by ParasMani Rajput 09 Aug '18

09 Aug '18

Dear All, I am using windows 8 and running ARTEMIS (1.2.11) in my leptop. Today I found that Artemis not working properly. When I am opening my project files in Artemis then showing an error massage "Artemis trapped one or more errors! Error message dumped to the screen" where i fitted and saved the project file the day before. Please let me know if some has seen this problem and how to resolve it. Regards, Parasmani ----------------------------------------------------------------------------------------------------------------------------------- Dr. Parasmani Rajput Atomic & Molecular Physics Division BL-09, INDUS-2 complex Bhabha Atomic Research Centre Raja Ramanna Centre for Advanced Technology Trombay, Mumbai-85, India Indore, Madhya Pradesh 452013, India E-mail: parasmanirajput(a)gmail.com Phone: (+91) 731-2442509 Web page :https://sites.google.com/site/parasmanirajput/ orcid.org/0000-0003-0694-6756 http://www.researcherid.com/rid/E-4783-2011 -----------------------------------------------------------------------------------------------------------------------------------

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Re: [Ifeffit] Find white line position
by Hiroshi Oji 06 Aug '18

06 Aug '18

Dear Bruce and Carlo, Thank you very much for your reply. Now I understand how Athena find the peak position by the Bruce's answer. I think some kinds of interpolation is made when Athena find the white line position because the peak position that Athena tells seems to be more precise than the energy step in the measurement. Is that right? Actually, I use this function often because it is quite useful for quick check for white line position. But I will be careful when I use it from now on, following the Bruce' advice. I agree with the Carlo's suggestion that it is better to use the curve-fitting method to find the white line position. Best regards, Hiroshi > Date: Thu, 2 Aug 2018 09:48:02 -0500 (CDT) > From: Carlo Segre <segre(a)iit.edu> > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Subject: Re: [Ifeffit] Find white line position > Message-ID: <alpine.DEB.2.21.1808020946550.9741(a)hydride.segre.home> > Content-Type: text/plain; charset=US-ASCII; format=flowed > > > Hi Hiroshi, > > You are probably better off putting a bit more time into the analysis and > simply fitting with an arctangent and a gaussian to get the white line > position. > > Carlo > > On Thu, 2 Aug 2018, Bruce Ravel wrote: > >> >> It's not very sophisticated. >> >> Starting with the "flattened" spectrum (see >> http://bruceravel.github.io/demeter/documents/Athena/bkg/norm.html#the-flat…) >> it simply finds the highest point in the spectrum. Literally just the >> ceiling function. >> >> The flattened spectrum is used rather than the normalized spectrum because >> the curvature of the post-edge (or even the curvature of the pre-edge in >> fluorescence data with a energy dispersive detector) could result in other >> regions being higher in value than the white line. >> >> This is a pretty horrible algorithm. It is, I think, guaranteed to find an >> obviously wrong point for a metal. Basically it works for spectra with a >> white line and it will almost certainly fail for spectra without a white >> line. >> >> Use with caution! >> >> HTH, >> B >> >> >> On 08/02/2018 01:28 AM, Hiroshi OJI wrote: >>> Dear all, >>> >>> I have a question about one of the useful function, "find white line >>> position" in Athena. >>> >>> Could anyone tell me how Athena find the white line position by this >>> function? In other words, I would like to know the algorithm to find the >>> white line position in Athena. >>> >>> Thank you very much for your help, in advance. >>> >>> Best regards, >>> >>> Hiroshi Oji >>> >>> >> >> >> > > -- > Carlo U. Segre -- Duchossois Leadership Professor of Physics > Interim Chair, Department of Chemistry > Director, Center for Synchrotron Radiation Research and Instrumentation > Illinois Institute of Technology > Voice: 312.567.3498 Fax: 312.567.3494 > segre(a)iit.edu http://phys.iit.edu/~segre segre(a)debian.org --

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Re: [Ifeffit] Artemis problem
by Abdulahad 05 Aug '18

05 Aug '18

Please upgrade your version of Demeter. First remove the old files as well. Hopefully problem get resolve. A. Ahad Department of physics Aligarh Muslim University Aligarh

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Find white line position
by Hiroshi OJI 02 Aug '18

02 Aug '18

Dear all, I have a question about one of the useful function, "find white line position" in Athena. Could anyone tell me how Athena find the white line position by this function? In other words, I would like to know the algorithm to find the white line position in Athena. Thank you very much for your help, in advance. Best regards, Hiroshi Oji -- Hiroshi Oji, PhD. NUSR & AichiSR, Japan E-mail: h.oji(a)nusr.nagoya-u.ac.jp

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Making N (coordination number) a variable.
by M Solo 01 Aug '18

01 Aug '18

Hello Is there a way in artemis to make N, coordination number, a variable to be used in GDS window? I do realize that N and ss are closely linked and do very similar things in the fit, but it seems i may need fractional (average) coordination number for one of the paths, and am fine fixing ss to see where N levels off. Thank you very much. Alex Solov

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Demeter - Athena Warning, crashing
by Alida Perez Fodich 01 Aug '18

01 Aug '18

Hello, I'm new to Athena and after following the steps to install Demeter on my mac when I run the command to launch Athena I get a warning message with the following error: 10:57:05: Name "Demeter::Templates::PT" used only once: possible typo at /opt/local/lib/perl5/vendor_perl/5.26/Text/Template.pm line 572, <DATA> line 236. 10:57:05: Name "Demeter::Templates::S" used only once: possible typo at /opt/local/lib/perl5/vendor_perl/5.26/Text/Template.pm line 572, <DATA> line 236. 10:57:05: Name "Demeter::Templates::D" used only once: possible typo at /opt/local/lib/perl5/vendor_perl/5.26/Text/Template.pm line 572, <DATA> line 236. 10:57:05: Name "Demeter::Templates::T" used only once: possible typo at /opt/local/lib/perl5/vendor_perl/5.26/Text/Template.pm line 572, <DATA> line 236. 10:57:05: Name "Demeter::Templates::F" used only once: possible typo at /opt/local/lib/perl5/vendor_perl/5.26/Text/Template.pm line 572, <DATA> line 236. 10:57:05: Name "Demeter::Templates::DS" used only once: possible typo at /opt/local/lib/perl5/vendor_perl/5.26/Text/Template.pm line 572, <DATA> line 236. After this, the only option is to press ok and the program crashes. I have updated to latest version of high Sierra (10.13.6) before installing Xcode (9.4.1) and MacPorts (2.5.3). I also tried some of the quick fixes on Athena documentation but it seems to be a different problem. Does anyone have an idea of what could be wrong? Alida.

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Demeter Installation Mac server error
by Laurane Léost 27 Jul '18

27 Jul '18

Dear all, I would like to install Demeter on Mac device. I followed all the instructions with "Installing Demeter on the Mac" in the website. But in the terminal window, when i write : "sudo port install xorg-server demeter", this message appears : "Error: Port xorg-server not found". Did someone had already receive this type of message? Or know a way to install the program. Thanks for your help. -- Laurane Léost

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ZrO2 and HfO2 EXAFS spectra
by Martin McBriarty 23 Jul '18

23 Jul '18

Friends in XAFS, Do you have any EXAFS spectra of single-phase ZrO2 or HfO2 that you'd be willing to share? In particular, I'm looking for the monoclinic (P21/c), tetragonal (P42/nmc), and orthorhombic (Pbca and Pca21) phases of each material. Bulk, interface-stabilized, pure, or lightly doped is fine. I'd prefer mu(E) spectra, but chi(k) would work as well. Thank you for any help or recommendations! Martin Martin E. McBriarty, Ph.D. Scientist III, Intermolecular Inc. San Jose, CA

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Re: [Ifeffit] Fe Standards (Naomi Intrator)
by Denis Testemale 23 Jul '18

23 Jul '18

I'm not sure my previous message went through (I think I screwed up the mailing list adress). So here we go again. Dear Naomi, I attach 2 files with the normalized spectra of Fe2+ (50mmol dissolved FeCl2 in 0.5M HCl) and Fe3+ (??mmol dissolved Fe2(SO4)3 in 2M H2SO4) in solution. In both cases iron is octahedrally coordinated to water molecules. The spectra come from 2 different experimental runs, but the calibration of the beamline was done consistently (Fe metallic foil, 1st maximum of the derivative set at 7112eV). Unfortunately the Fe3+ spectrum is only XANES. If you need EXAFS let me know, I might find something if I dig hard in my hard disk. Cheers denis Date: Tue, 10 Jul 2018 21:23:34 +0000 From: Naomi Intrator<naomii(a)princeton.edu> To:"ifeffit(a)millenia.cars.aps.anl.gov" <ifeffit(a)millenia.cars.aps.anl.gov> Subject: [Ifeffit] Fe Standards Message-ID: <A986AA38C24BCD4E9BAAC1237600734D0E517089@csgmbx217w> Content-Type: text/plain; charset="iso-8859-1" Hi all, I'm doing a project on Fe and was wondering if anyone has spectra of Fe(II) and/or Fe(III) standards they wouldn't mind sharing. I'm specifically looking for XANES of Fe2+ and Fe3+ ions in water. Thanks in advance, Naomi -- Institut Néel - CNRS http://neel.cnrs.fr/spip.php?rubrique264 +33 476 881 045

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Re: [Ifeffit] XANES from FEFF9
by manju rao 18 Jul '18

18 Jul '18

Hi Matt As I am new to FEFF, I was estimating SO2 to be equal to 1 for XANES. But I don't know if it was good to have such guess or not. By changing Exchange card from 0 0 0 0 to 0 0 0 2, I am getting a noticeable change in absorption edge. The edge showed a little shift to higher energy and also slight fall in amplitude of edge. These changes are not ignorable. So I am confused about what approach to follow. Manju Sent from my iPhone

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set restrain
by Dien.Li＠srnl.doe.gov 17 Jul '18

17 Jul '18

Hi, all I wonder if anyone can suggest me on how to set up restrain of a parameter in GDS, for example, to restrain ss in a certain range or no negative. Thank you so much. Dien Li

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XAFS hands-on course at DESY
by Edmund Welter 17 Jul '18

17 Jul '18

Dear colleagues, we are organising a XAFS hands-on course at DESY this year. The date is 3rd - 7th of September 2018. More information can be found on the attached flyer and on our workshop webpage: https://indico.desy.de/indico/event/21097/overview In case of questions, please do not hesitate to contact us via e-mail. xafs-course(a)desy.de Best regards, Wolfgang Caliebe, Edmund Welter

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micro-XAS Imaging Post-Doc Position
by Ritimukta Sarangi 16 Jul '18

16 Jul '18

Hello, Apologies for the spam email. We have a 3-year position available for micro-XAS imaging for biological applications at SSRL, SLAC, Menlo Park, CA. The details of the position are attached. Please contact me directly if you or anyone you know might be interested. Best Wishes, Riti Sarangi SSRL, SLAC

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XANES from FEFF9
by manju rao 13 Jul '18

13 Jul '18

Hi. I am trying XANES simulation in FEFF9. My system of calculation is SrZnO2 and I am simulating Sr K edge. I noticed that on changing SO2 card from 0.0 to 1.0, there is change in position as well as profile of absorption edge. Also, by selecting or deselecting EXCHANGE card, some changes are also there. So, which approach is to be followed to obtain trust-able spectra? Please help. Manju Research Scholar Department of Physics Punjabi University, Patiala- 147 002 Punjab, India.

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Importing 100 element Ge data into Larch
by Macon Abernathy 13 Jul '18

13 Jul '18

Hey all, Has anyone had success loading data from larger pixel arrays into Larch? I have data collected on a 100 element Ge detector that results in Athena crashing upon import (running on Mac OS 10.13.4, Demeter v9.25). I figure this is a good task for Larch, but am having a difficult time figuring out how to import all 100 channels for each data set simultaneously. Thanks in advance for any tips, Cheers, Macon J. Abernathy Ph.D Student-Ying Biogeochemistry Lab Environmental Toxicology Program College of Natural and Agricultural Sciences University of California, Riverside maber001(a)ucr.edu

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Re: [Ifeffit] window 10
by manju rao 13 Jul '18

13 Jul '18

Hi Dien I guess this is the problem with new version too. ARTEMIS could run once for any calculation with no time limit, but if I open new data file, it got crashed. So I do one fitting at a time and then restart it for new fitting. Regards Manju Sent from my iPhone

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window 10
by Dien.Li＠srnl.doe.gov 11 Jul '18

11 Jul '18

Hi, Bruce and Matt We just transitioned to Window 10 yesterday. I just found that as I ran Artemis for EXAFS data fitting, it constantly crashed (stopped running) my computer, I am using Demeter 9:24 I believe, is it possible I need a new version, where is the link for latest version? Thanks. Dien Li Savannah River National Laboratory

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Fe Standards
by Naomi Intrator 10 Jul '18

10 Jul '18

Hi all, I'm doing a project on Fe and was wondering if anyone has spectra of Fe(II) and/or Fe(III) standards they wouldn't mind sharing. I'm specifically looking for XANES of Fe2+ and Fe3+ ions in water. Thanks in advance, Naomi ---

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copper fluoride
by Bruce Ravel 10 Jul '18

10 Jul '18

Hi all, I wonder if anyone has a spectrum of copper fluoride, CuF2, that they are willing to share. This would be a big help for my undergraduate student's summer research project. Thanks! B -- Bruce Ravel ------------------------------------ bravel(a)bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS-II Lead Beamline Scientist, 06BM (BMM) Building 743, Room 114 Upton NY, 11973 Homepage: http://bruceravel.github.io/home/ Beamline: https://www.bnl.gov/ps/beamlines/beamline.php?r=6-BM Software: https://github.com/bruceravel Demeter: http://bruceravel.github.io/demeter/

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