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

Crystallographic input for a structure having screw axis and co-ordinates shifted by certain amount
by madhusmita sahoo 12 Jun '14

12 Jun '14

Dear Members, I would like to know, *Q1)* If there is a screw axis in the system, like the anatase phase of TiO2, whose space group is I41/amd, how should I enter that in the atoms for feff calculation. Kindly tell me which is the correct way. When I entered 141(the space group number) and I41/amd, both generated separate set of atomic positions. The older version of artemis, now the new one(latest version), both generates different set of atomic position with the same crystallographic input, i.e if I enter 141(or I41/amd) in place of space group and run atoms, it generates two different set of co-ordinates in Artemis 0.8.012 and in Demeter 0.9.18. Ideally this should be same. *Q2)* And when co-ordinates is shifted by certain amount, do we have to enter that in the shift vector as well as while defining the (x y z) of a particular site. Or I should just enter the shift vector and define the co-ordinates at its usual position ( I feel this one is correct). For example in anatase crystal structure the co-ordinates are shifted by (0,0.25,-0.125). So, the inputs can be For shift vector 0,0.25,-0.125 and in place of sites Ti(core) x=0, y=0, z= 0 and O (scatterer) x= 0, y=0, z=0.20806 (Or) shift vector 0,0,0 and in place of sites Ti(core) x=0, y=0.25, z= -0.125 and O (scatterer) x= 0, y=0.25, z=0.08160 Ideally both should give the same result. But it gives different set of atomic positions. Even the same input in different version of artemis is yielding different results(in Artemis 0.8.012 and in Demeter 0.9.18) . I am confused about how atoms work in artemis. I request you to elucidate the correct method. Warm wishes Madhusmita India

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Scattering paths in XANES calculations
by Stefanie Roese 12 Jun '14

12 Jun '14

Dear all, I am performing XANES calculations for silver clusters with FEFF. Aditional to my XANES results, I would like to get information about the participating scattering paths and how they influence my spectra. In detail I want to get the same pictures that Bruce ravel used in his talk "a practical introduction to multiple scattering theory" from page 11. I have performed calculations for XANES using the rpath algorithm to obtain the feffnnnn.dat files. I already checked, that the course of the rpath spectra agrees to the fms calculations in ordner to make sure that the algorithm converged. But now I fail at getting the plots with the Energy at the x-axis and the normailzed mu at the y-axis likle Bruce did it in his talk. Which program was used there? Athena? And how can I get the energy/mu-information out of my feffnnn.dat files to compare to the total spectrum? I think I am quite close to the solution, but it does not work. Thanks in advance for every help! Steffi

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Demeter on Mac OS X
by Juliana Fonseca de Lima 06 Jun '14

06 Jun '14

Hi all, I have used Athena on my Mac since last month, but from last week I have had the below problem to open the software. Could you help me to solve that? perl5.16(423,0x7fff75854310) malloc: *** mach_vm_map(size=18446744071562072064) failed (error code=3) *** error: can't allocate region *** set a breakpoint in malloc_error_break to debug Out of memory! PS: I have 8 GB of physical memory. Cheers, Juliana

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Demeter-devel port added in Macports for OS X
by Schima, Frank 06 Jun '14

06 Jun '14

OS X Users, I have created a new port in Macports for demeter-devel based on the 0.9.20 version which is still in development. This has important fixes for the black window problem in Artemis. To install it, simply run the following commands in Terminal: sudo port selfupdate sudo port uninstall demeter sudo port install demeter-devel Feedback appreciated. I have only tested it on OS X 10.9.3 so far. Just keep in mind that the “devel” part means that this is not a release version and problems may exist. Cheers! Frank

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Help
by Dien.Li＠srs.gov 06 Jun '14

06 Jun '14

HI, all I am a beginner user of Athena and Artemis and ATOMS. It is very nice to find Athena and Artemis manuals, they are helpful: 1. Do you have FeS2 and other Fe mineral EXAFS data as described in your manual, and associated data files, so that I can practice following your manual. 2. When I ran ATOMS standing alone, to input the crystal structure data that have more than 7 atom sites. I could not add a site by clicking "Add a Site" button, is there a problem for ATOMS, or it may be related to our SRNL security system. 3. Currently, my project is to study U adsorption to natural organic matter and minerals (e.g., goethite) surfaces, do you have any template files available for calculating FEFF or if you can instruct me where I can start for such systems: for example, uranyl-C or uranyl-goethite surfaces. 4. How to define the fitting models and GDS parameters for such U systems. Thanks you so much for your help. Dien Li, Ph.D. Fellow Scientist Environmental Sciences and Biotechnology Savannah River National Laboratory Aiken, South Carolina, 29808 Tel: 803-725-7520

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Aligning EXAFS E0 to Theory
by Carter Abney 05 Jun '14

05 Jun '14

Hello, Everyone - This is my first time trying to work through EXAFS analysis of experimental data, and I've got what (I think) should be a fairly straightforward question. I'm trying to minimize my delta E0 by aligning the EXAFS data with my best fit (i.e. - align the k-grid of the data with the k-grid of the theory to obtain a small delta E0). However, I have been unsuccessful in "reading the theoretical chi(k) spectrum into Athena<http://www.mail-archive.com/ifeffit%40millenia.cars.aps.anl.gov/msg02494.ht…>" to accomplish this. I assume the crux of the problem is the format in which I am exporting my theoretical chi(k) spectrum from Artemis. The only way I have been able to export the data with Artemis so Athena can import it is to click the "Save next plot to a file" button, which then allows me to save the data as a text file. I know I need chi(k) data that is not k-weighted<http://www.mail-archive.com/ifeffit%40millenia.cars.aps.anl.gov/msg01623.ht…>, so I plot the best fit with k-weight of 0 in k space with deltaE0 equal to 0. Considering the problems I've had, I'm assuming somewhere in this process is where I'm going wrong. When I import this data, I have four columns: k, experimental data, fit, window. Since k is the wavenumber of the photoelectron, I choose that as "Energy." Then I select column 3, the best fit, as "Numerator," and change the data type to chi(k). I then import the data. I've attached two pngs to this e-mail which, assuming they come through, should display the Athena data import window and the corresponding plot of chi(k). When I plot this data in k-space or R-space using Artemis, the resulting plots look appropriate. When I try to align the experimental EXAFS data in Athena, I know it aligns the first derivative of E for the selected data to the first derivative of E for the standard. I want my best fit to be the standard to which the data is aligned. However, I cannot plot chi(k) data in E, which causes me to believe I shouldn't be able to align data to the first derivative of E. True enough, when I try to auto align, I get impossible values for E0 adjustment. Clearly I'm doing something wrong - possibly even several somethings wrong. Any guidance would be greatly appreciated. Thanks, - Carter

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Re: [Ifeffit] Aligning EXAFS E0 to Theory
by Carter Abney 05 Jun '14

05 Jun '14

Edmund & Drew, thanks for your insights on the matter. I think between the combination of your responses, things are making more sense. Edmund, your question "Why?" is valid. The answer is: "I misunderstood what was being done in the tutorials/literature." There is plenty of documentation discussing E0 correction, I'm just new to EXAFS and thought this is what I was trying to do in the alignment menu (and thought this is what they were asking for in the tutorials, etc). Drew, as you pointed out I don't actually want to adjust the whole spectrum in energy, just the position of E0 to better align the experimental data to the theoretical first shell. So, to answer my own question (and make sure I'm actually understanding you): 1.) I imported the data acceptably, but 2.) should adjust the E0 value for the experimental data by changing the pre-edge range, normalization range, and Rbkg. I should be able to see the effects of these changes by plotting in k-space with my imported theoretical first shell. Someone please (re)correct me if I'm still not getting it right. Thanks again for the help. - Carter

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Artemis Feff calculation error
by Schima, Frank 04 Jun '14

04 Jun '14

Hi all, I’m running Demeter 0.9.18.3 from Macports on Mac OS X 10.9.3. We are seeing an error in a Feff calculation that we don’t understand and we are hoping someone can point out what we are doing wrong. STEPS TO REPRODUCE: 1. Launch artemis 2. Open File->Import->Chi(k) data and select the file chi.dat (attached). This file is our data. 3. Notice that a plot window opens that looks good. 4. In the Artemis [Data] chi window, press “Import crystal data or a Feff calculation” 5. Select the feff.inp file for Cu (attached). This file is from the EXAFS Cu example. 6. In the "Artemis [Feff] Atoms and Feff" window that appears, press the “Run Feff” button. Here is the error from the output console: -------------------------------------------------------------------------------------------------------------------------------- ********** Feff calculation beginning at 2014-06-02T15:04:27 Feff 6L.02 Error reading input, bad line follows: HOLE k 1.0 Fatal Error: at RDINP (Feff executable: feff6) ********** Feff calculation finished at 2014-06-02T15:04:27 Your Feff calculation took 0 seconds. -------------------------------------------------------------------------------------------------------------------------------- The line “ HOLE k 1.0” does not appear in either data file. Ideas? Cheers! Frank

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Data for Cr selenide?
by Matthew Marcus 04 Jun '14

04 Jun '14

Does anyone have EXAFS data to at least k=12 for Cr selenide of known phase? I'm working on fitting the EXAFS of Cr doped into Bi2Se3, and using Feff6L, the S02 comes out to 0.65 if I assume a substitutional site, which seems a bit low. mam

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Re: [Ifeffit] Demeter on Ubuntu 14.04
by Denis Testemale 02 Jun '14

02 Jun '14

Bruce, thanks for looking into that. And my apologies for the dodgy and incomplete bug report. Right to the point: - the command env | grep LC returns nothing... - the command: perl -e 'printf("%.3f\n", 5.23456)' returned 5.23456. So you're stumped, right? :-) - but env | grep LANG returns: LANG=fr_FR.UTF-8 GDM_LANG=fr_FR LANGUAGE=fr_FR So your trick to export language variables to en_US did it. And _solved my problem_. So thank you. I'd like to raise a related issue to complete my initial bug report and try to understand better those problems (which could occur again in the future). To install demeter initially (last year I think) I followed this procedure: https://gist.github.com/waveform80/3959252 One thing that I could not understand (and still cannot, it is somehow beyond my limited knowledge of linux) are the subtle differences between installing the code locally or system-wide and in particular this cryptic (to me) command: eval $(perl -I$HOME/perl5/lib/perl5 -Mlocal::lib) Indeed, the procedure I followed created a perl5 folder in my home folder. That is the reason why, when I mentionned that I erased all the folders to reinstall everything, I was referring to the folders demeter and perl5 in my home folder, as suggested in the 'Removing installation' chapter in the same page. And I'm pretty sure that many of my problems are related to that. As always, being a numb, I tried different fixes, in particular a root installation. Everything is probably a mixture of approximate fixes now and makes it hard to source the problems. The thing is I actually don't need this perl5 folder anymore. Everything now runs smoothly (with the en_US LANGUAGE trick), but I sometimes have warning messages (in dathena for example) that it can't locate Encoding/FixLatin/XS.pm in @INC for example. I copied the file from the local perl5 folder to the system wide folder in /usr/local/lib and the warning disappeared. In fact I was wondering if I should reinstall from zero with a system-wide install, or if the local install made sense in some situations. As I understood it at the time, it was to be able to erase the local perl install. Sorry for the long message. The bottom line is that you unlocked my situation. Cheers denis Le 29/05/2014 16:40, ifeffit-request(a)millenia.cars.aps.anl.gov a écrit : > 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: Demeter on Ubuntu 14.04 (Bruce Ravel) > 2. Re: Demeter on Ubuntu 14.04 (Bruce Ravel) > 3. Fitting EXAFS simulation to experimental (Carl Brozek) > 4. Re: Fitting EXAFS simulation to experimental (Bruce Ravel) > 5. Re: Fitting EXAFS simulation to experimental (Scott Calvin) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Wed, 28 May 2014 14:24:06 -0400 > From: Bruce Ravel <bravel(a)bnl.gov> > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Subject: Re: [Ifeffit] Demeter on Ubuntu 14.04 > Message-ID: <538629C6.7080907(a)bnl.gov> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > > Hi Denis, > > On 05/26/2014 10:11 AM, Denis Testemale wrote: >> Context: I'm running Ubuntu 64 bits 14.04. Demeter version 0.9.20. I >> followed Ubuntu specific instructions found here: >> https://gist.github.com/3959252 >> Demeter once worked but I cannot guarantee that it did just before the >> upgrade to 14.04. After the upgrade, both trying to run dathena or to >> rebuild the package ran into errors such as: > These: > >> denis@huchet4:~/demeter$ ./Build >> Building Demeter >> Perl API version v5.14.0 of DateTime does not match v5.18.0 at >> /usr/share/perl/5.18/XSLoader.pm line 92. >> ... etc... > and >> denis@huchet4:~/demeter$ dathena >> Perl API version v5.14.0 of Wx does not match v5.18.0 at >> /usr/lib/perl/5.18/DynaLoader.pm line 207. >> ... etc... > mean that you had built the DateTime and Wx modules for an older > version of perl. The compiled bits are not, in general, forward > compatible. That is, when a new version of perl is installed, the > various modules must be rebuilt. This is the sort of thing that > package managers (like apt-get) take care of and why it would be > lovely if a package for Demeter existed. > > In your case, I suspect that you ran "./Build installdeps" once upon a > time when you have perl 5.14 on your computer. Normally, running > "./Build installdeps" again would do the right thing because it would > install to a version-specific subdirectory in someplace like > /usr/local/lib/perl/. > > You didn't tell me what "perl -V" had to say, so I can only guess why > that didn't work for you. My best guess is that you instruct the perl > Build script to install to some location in your home directory and > then you have modified perl's include list. > > That is, when you say > >> So I erased the folders and reinstalled everything. > I presume that "the folders", whatever you mean by that, are something > other than the system folder that perl would normally install into. > Of course, it is hard for me to know for sure because you have not > provided enough information to diagnose the problem. > >> The installation ran >> smoothly (except I had to install missing deps several times, but no >> error messages at the end). Now I can start the programs but run into >> problems: >> >> Attribute (bkg_nc0) does not pass the type constraint because: >> Validation failed for 'LaxNum' with value 0,00000000000000 at >> /usr/local/lib/perl/5.18.2/Moose/Exception.pm line 37 > This appears to be a localization problem. In fact, it is true that > "0,000" is not a number when a dot is expected as a decimal point. > > I am guessing that you have LC_ALL or LC_NUMERIC set to something like > "fr_FR" and that is causing some module used by Demeter to use French > localization for formatting a character string intended to represent a > number. The reason I suspect this is because your stack trace points > to a line of code that looks like this: > > $self->bkg_nc0(sprintf("%.14f", $self->fetch_scalar("norm_c0"))); > > The fetch_scalar method is used to grab a value from Ifeffit and > returns a floating point number. I then use sprintf to control the > number of decimal places. 14 digits is a lot, making this line a bit > silly, but I use this idiom extensively throughout the code, usually > with much less precision. With one of the LC_* environment variables > set to fr_FR (or whatever), a comma gets used. > > It would not be hard to make this idiom tolerant of commas-as-decimal- > points. > > I suspect that there is a fairly simple work-around you could try: > > * Open a new terminal window. (You want to try this in its own shell > so it doesn't affect the rest of the programs running on your > computer.) Do "env | grep LC" to see whether and how the LC_* > variables are set. > > * do > perl -e 'printf("%.3f\n", 5.23456)' > What gets printed? "5.235" or "5,235"? > > * If the latter, do the following two commands: > * export LC_ALL="" > * export LC_NUMERIC="" > If the former, then I'm stumped. > > * try running Athena again. > > You should take a look at ~/.horae/demeter.ini. If any of the values > in there use commas as the decimal point, then you will either need to > edit or delete the file. > > Of course, I may be way off base. Let me know if that works. > > B > > >

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Fitting EXAFS simulation to experimental
by Carl Brozek 29 May '14

29 May '14

Dear listhost, I'm using Artemis as a front end for ATOMS and FEFF and I would like to build a simulated EXAFS spectrum based on experimental data I have. I know how to generate a simulation based on a .cif or .xyz file, but is it possible to vary parameters in these input geometries to best match the experimental? Has someone implemented this in artemis or matlab? thanks, Carl -- PhD Candidate | Chemistry | MIT SB | 2010 | University of Chicago

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Re: [Ifeffit] Demeter on Ubuntu 14.04
by Denis Testemale 28 May '14

28 May '14

Thanks for your answer Bruce. Don't spoil your holidays/vacation for this! I had done the "perl Build.pl" or "./Build installdeps" steps. In fact I tried a clean install with all those steps. Right now, I tried the touch_wrapper you mentionned without success. I also tried an install as root for all the steps: no success either. I'm stuck and it might be something stupid I can't see. When you have some time to have a look, let me know, there's no rush right now. Cheers denis Le 22/05/2014 15:09, ifeffit-request(a)millenia.cars.aps.anl.gov a écrit : > 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: Demeter on Ubuntu 14.04 (Ravel, Bruce) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Thu, 22 May 2014 13:09:14 +0000 > From: "Ravel, Bruce"<bravel(a)bnl.gov> > To: XAFS Analysis using Ifeffit<ifeffit(a)millenia.cars.aps.anl.gov> > Subject: Re: [Ifeffit] Demeter on Ubuntu 14.04 > Message-ID:<9ocjbe8obqgecedql4scmfu3.1400764153184(a)email.android.com> > Content-Type: text/plain; charset="us-ascii" > > I'm on vacation right now and only have my tablet, so typing a decent response is a challenge. > > >From what you included, it looks as though you pulled or cloned the latest from within, but did not do the "perl Build.pl" or "./Build installdeps" steps. If not starting from a clean install, it may help to also "./Build touch_wrapper". > > I'll be with email only sporadically for a while, unfortunately. > > B > > > On May 21, 2014, at 11:27AM, Denis TESTEMALE wrote: > > Dear members of the list, > > it's that time of the (Linux) Ubuntu life cycles where you do upgrades and break previously working programs... Upgrading to Ubuntu 14.04 made no exception for me. It also broke the old Hephaestus programs, but I think it is definitely time that I stop being lazy and switch to Demeter. So I'll focus on the Demeter problems. Sorry about the lengthy post full of pasted error messages. > > -------------------------------------------------------------------------------------------------------------- > Context: I'm running Ubuntu 64 bits 14.04. Demeter version 0.9.20. I followed Ubuntu specific instructions found here: > https://gist.github.com/3959252 > Demeter once worked but I cannot guarantee that it did just before the upgrade to 14.04. After the upgrade, both trying to run dathena or to rebuild the package ran into errors such as: > > denis@huchet4:~/demeter$ ./Build > Building Demeter > Perl API version v5.14.0 of DateTime does not match v5.18.0 at /usr/share/perl/5.18/XSLoader.pm line 92. > Compilation failed in require at lib/Xray/data/elam2st.PL line 405. > BEGIN failed--compilation aborted at lib/Xray/data/elam2st.PL line 405. > lib/Xray/data/elam2st.PL failed at /home/denis/perl5/lib/perl5/Module/Build/Base.pm line 2963. > > denis@huchet4:~/demeter$ dathena > Perl API version v5.14.0 of Wx does not match v5.18.0 at /usr/lib/perl/5.18/DynaLoader.pm line 207. > Compilation failed in require at /home/denis/perl5/bin/dathena line 11. > BEGIN failed--compilation aborted at /home/denis/perl5/bin/dathena line 11. > > ----------------------------------------------------------------------------------------------------------------------------------- > > So I erased the folders and reinstalled everything. The installation ran smoothly (except I had to install missing deps several times, but no error messages at the end). Now I can start the programs but run into problems: > > For Dephaestus: everything works, I can plot f' and f" (gnuplot is working) but when I try to plot some XANES references in the standards tab, it crashes with: > > Attribute (bkg_nc0) does not pass the type constraint because: Validation failed for 'LaxNum' with value 0,00000000000000 at /usr/local/lib/perl/5.18.2/Moose/Exception.pm line 37 > Moose::Exception::_build_trace('Moose::Exception::ValidationFailedForInlineTypeConstraint=HASH(0x9a3fd18)') called at reader Moose::Exception::trace (defined at /usr/local/lib/perl/5.18.2/Moose/Exception.pm line 9) line 7 > Moose::Exception::trace('Moose::Exception::ValidationFailedForInlineTypeConstraint=HASH(0x9a3fd18)') called at /usr/local/lib/perl/5.18.2/Moose/Exception.pm line 49 > Moose::Exception::BUILD('Moose::Exception::ValidationFailedForInlineTypeConstraint=HASH(0x9a3fd18)', 'HASH(0xa3743c8)') called at /usr/local/lib/perl/5.18.2/Class/MOP/Method.pm line 128 > Class::MOP::Method::execute('Moose::Meta::Method=HASH(0xa44deb8)', 'Moose::Exception::ValidationFailedForInlineTypeConstraint=HASH(0x9a3fd18)', 'HASH(0xa3743c8)') called at /usr/local/lib/perl/5.18.2/Moose/Object.pm line 56 > Moose::Object::BUILDALL('Moose::Exception::ValidationFailedForInlineTypeConstraint=HASH(0x9a3fd18)', 'HASH(0xa3743c8)') called at /usr/local/lib/perl/5.18.2/Moose/Meta/Class.pm line 282 > Moose::Meta::Class::new_object('Moose::Meta::Class=HASH(0x9a3f0d8)', 'HASH(0xa3743c8)') called at /usr/local/lib/perl/5.18.2/Moose/Object.pm line 27 > Moose::Object::new('Moose::Exception::ValidationFailedForInlineTypeConstraint', 'type_constraint_message', 'Validation failed for \'LaxNum\' with value 0,00000000000000', 'class_name', 'Demeter::Data', 'attribute_name', 'bkg_nc0', 'value', '0,00000000000000') called at /usr/local/lib/perl/5.18.2/Moose/Util.pm line 52 > Moose::Util::throw_exception('ValidationFailedForInlineTypeConstraint', 'type_constraint_message', 'Validation failed for \'LaxNum\' with value 0,00000000000000', 'class_name', 'Demeter::Data', 'attribute_name', 'bkg_nc0', 'value', '0,00000000000000') called at accessor Demeter::Data::bkg_nc0 (defined at /home/denis/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/Data.pm line 309) line 4 > Demeter::Data::bkg_nc0('Demeter::Data=HASH(0xa372058)', '0,00000000000000') called at /home/denis/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/Data/Mu.pm line 323 > Demeter::Data::Mu::normalize('Demeter::Data=HASH(0xa372058)') called at /home/denis/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/Data.pm line 674 > Demeter::Data::_update('Demeter::Data=HASH(0xa372058)', 'fft') called at /home/denis/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/Data/Plot.pm line 24 > Demeter::Data::Plot::plot('Demeter::Data=HASH(0xa372058)', 'E') called at /home/denis/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/UI/Standards.pm line 267 > Demeter::UI::Standards::plot('Demeter::UI::Standards=HASH(0x96b3d78)', 'Ferrihydrite', 'mu', 'plot') called at /home/denis/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/UI/Hephaestus/Standards.pm line 139 > Demeter::UI::Hephaestus::Standards::make_standards_plot('Demeter::UI::Hephaestus::Standards=HASH(0x9a2f018)', 'Wx::CommandEvent=SCALAR(0x9a2ee50)', 'Demeter::UI::Hephaestus::Standards=HASH(0x9a2f018)', 'mu') called at /home/denis/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/UI/Hephaestus/Standards.pm line 79 > Demeter::UI::Hephaestus::Standards::__ANON__('Demeter::UI::Hephaestus::Standards=HASH(0x9a2f018)', 'Wx::CommandEvent=SCALAR(0x9a2ee50)') called at /home/denis/perl5/bin/dhephaestus line 37 > eval {...} at /home/denis/perl5/bin/dhephaestus line 37 > > Similar story and message (at least the first line, since the rest is a bit obscure for me) for Dathena when I try to import a data file from an old Athena .prj project (i.e., as far as I understand and remember things, a file where there is no interactive import window to select columns, references, etc.). > > Attribute (bkg_nc0) does not pass the type constraint because: Validation failed for 'LaxNum' with value 68,42548963866604 at /usr/local/lib/perl/5.18.2/Moose/Exception.pm line 37 > Moose::Exception::_build_trace('Moose::Exception::ValidationFailedForInlineTypeConstraint=HASH(0xbd2adb0)') called at reader Moose::Exception::trace (defined at /usr/local/lib/perl/5.18.2/Moose/Exception.pm line 9) line 7 > Moose::Exception::trace('Moose::Exception::ValidationFailedForInlineTypeConstraint=HASH(0xbd2adb0)') called at /usr/local/lib/perl/5.18.2/Moose/Exception.pm line 49 > Moose::Exception::BUILD('Moose::Exception::ValidationFailedForInlineTypeConstraint=HASH(0xbd2adb0)', 'HASH(0xbd2e050)') called at /usr/local/lib/perl/5.18.2/Class/MOP/Method.pm line 128 > Class::MOP::Method::execute('Moose::Meta::Method=HASH(0xbd372b8)', 'Moose::Exception::ValidationFailedForInlineTypeConstraint=HASH(0xbd2adb0)', 'HASH(0xbd2e050)') called at /usr/local/lib/perl/5.18.2/Moose/Object.pm line 56 > Moose::Object::BUILDALL('Moose::Exception::ValidationFailedForInlineTypeConstraint=HASH(0xbd2adb0)', 'HASH(0xbd2e050)') called at /usr/local/lib/perl/5.18.2/Moose/Meta/Class.pm line 282 > Moose::Meta::Class::new_object('Moose::Meta::Class=HASH(0xbd2d4c8)', 'HASH(0xbd2e050)') called at /usr/local/lib/perl/5.18.2/Moose/Object.pm line 27 > Moose::Object::new('Moose::Exception::ValidationFailedForInlineTypeConstraint', 'type_constraint_message', 'Validation failed for \'LaxNum\' with value 68,42548963866604', 'class_name', 'Demeter::Data', 'attribute_name', 'bkg_nc0', 'value', '68,42548963866604') called at /usr/local/lib/perl/5.18.2/Moose/Util.pm line 52 > Moose::Util::throw_exception('ValidationFailedForInlineTypeConstraint', 'type_constraint_message', 'Validation failed for \'LaxNum\' with value 68,42548963866604', 'class_name', 'Demeter::Data', 'attribute_name', 'bkg_nc0', 'value', '68,42548963866604') called at accessor Demeter::Data::bkg_nc0 (defined at /home/denis/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/Data.pm line 309) line 4 > Demeter::Data::bkg_nc0('Demeter::Data=HASH(0xbd3ec78)', '68,42548963866604') called at /home/denis/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/Data/Mu.pm line 323 > Demeter::Data::Mu::normalize('Demeter::Data=HASH(0xbd3ec78)') called at /home/denis/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/Data.pm line 674 > Demeter::Data::_update('Demeter::Data=HASH(0xbd3ec78)', 'fft') called at /home/denis/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/Data/Plot.pm line 24 > Demeter::Data::Plot::plot('Demeter::Data=HASH(0xbd3ec78)', 'E') called at /home/denis/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/UI/Artemis/Prj.pm line 209 > Demeter::UI::Artemis::Prj::do_plot('Demeter::UI::Artemis::Prj=HASH(0xbd2b4f8)', 'Demeter::Data::Prj=HASH(0xbd2a6a8)', 1) called at /home/denis/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/UI/Artemis/Prj.pm line 162 > Demeter::UI::Artemis::Prj::plot_selection('Demeter::UI::Artemis::Prj=HASH(0xbd2b4f8)', 'Wx::CommandEvent=SCALAR(0xbd31420)', 'Demeter::Data::Prj=HASH(0xbd2a6a8)', 'ARRAY(0xbd2bc78)', 'ARRAY(0xbd30f00)') called at /home/denis/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/UI/Artemis/Prj.pm line 59 > Demeter::UI::Artemis::Prj::__ANON__('Demeter::UI::Artemis::Prj=HASH(0xbd2b4f8)', 'Wx::CommandEvent=SCALAR(0xbd31420)') called at /home/denis/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/UI/Athena/IO.pm line 769 > eval {...} at /home/denis/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/UI/Athena/IO.pm line 769 > Demeter::UI::Athena::IO::_prj('Demeter::UI::Athena=HASH(0xc7d498)', '/home/denis/Collaborations/C2RMF/Manip_FeCn/exafs_FeOH2.prj', '/home/denis/Collaborations/C2RMF/Manip_FeCn/exafs_FeOH2.prj', 1, '') called at /home/denis/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/UI/Athena/IO.pm line 165 > Demeter::UI::Athena::IO::Import('Demeter::UI::Athena=HASH(0xc7d498)', '/home/denis/Collaborations/C2RMF/Manip_FeCn/exafs_FeOH2.prj') called at /home/denis/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/UI/Athena.pm line 793 > Demeter::UI::Athena::OnMenuClick('Wx::Frame=HASH(0xa2feb60)', 'Wx::CommandEvent=SCALAR(0xbd27218)', 'Demeter::UI::Athena=HASH(0xc7d498)') called at /home/denis/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/UI/Athena.pm line 754 > Demeter::UI::Athena::__ANON__('Wx::Frame=HASH(0xa2feb60)', 'Wx::CommandEvent=SCALAR(0xbd27218)') called at /home/denis/perl5/bin/dathena line 39 > eval {...} at /home/denis/perl5/bin/dathena line 39 > > Finally, still Dathena when I try to import a new data file (i.e., a file where I expect an interactive import window to select the columns), there is no error message in the shell, but in the bottom line of the Dathena GUI window, it says that the file "cannot be read as data. (Do you need to enable a plugin?). > The thing is I never had to enable a plugin for such a data file (the data file is the cu10k.dat file that you provided in the Ifeffit CD some time ago, and you might still provide today). > > OK, enough. Let me know if I can try different things to help source the problem. > Regards. > Denis > >

2 2

Demeter on Ubuntu 14.04
by Denis TESTEMALE 22 May '14

22 May '14

Dear members of the list, it's that time of the (Linux) Ubuntu life cycles where you do upgrades and break previously working programs... Upgrading to Ubuntu 14.04 made no exception for me. It also broke the old Hephaestus programs, but I think it is definitely time that I stop being lazy and switch to Demeter. So I'll focus on the Demeter problems. Sorry about the lengthy post full of pasted error messages. -------------------------------------------------------------------------------------------------------------- Context: I'm running Ubuntu 64 bits 14.04. Demeter version 0.9.20. I followed Ubuntu specific instructions found here: https://gist.github.com/3959252 Demeter once worked but I cannot guarantee that it did just before the upgrade to 14.04. After the upgrade, both trying to run dathena or to rebuild the package ran into errors such as: denis@huchet4:~/demeter$ ./Build Building Demeter Perl API version v5.14.0 of DateTime does not match v5.18.0 at /usr/share/perl/5.18/XSLoader.pm line 92. Compilation failed in require at lib/Xray/data/elam2st.PL line 405. BEGIN failed--compilation aborted at lib/Xray/data/elam2st.PL line 405. lib/Xray/data/elam2st.PL failed at /home/denis/perl5/lib/perl5/Module/Build/Base.pm line 2963. denis@huchet4:~/demeter$ dathena Perl API version v5.14.0 of Wx does not match v5.18.0 at /usr/lib/perl/5.18/DynaLoader.pm line 207. Compilation failed in require at /home/denis/perl5/bin/dathena line 11. BEGIN failed--compilation aborted at /home/denis/perl5/bin/dathena line 11. ----------------------------------------------------------------------------------------------------------------------------------- So I erased the folders and reinstalled everything. The installation ran smoothly (except I had to install missing deps several times, but no error messages at the end). Now I can start the programs but run into problems: For Dephaestus: everything works, I can plot f' and f" (gnuplot is working) but when I try to plot some XANES references in the standards tab, it crashes with: Attribute (bkg_nc0) does not pass the type constraint because: Validation failed for 'LaxNum' with value 0,00000000000000 at /usr/local/lib/perl/5.18.2/Moose/Exception.pm line 37 Moose::Exception::_build_trace('Moose::Exception::ValidationFailedForInlineTypeConstraint=HASH(0x9a3fd18)') called at reader Moose::Exception::trace (defined at /usr/local/lib/perl/5.18.2/Moose/Exception.pm line 9) line 7 Moose::Exception::trace('Moose::Exception::ValidationFailedForInlineTypeConstraint=HASH(0x9a3fd18)') called at /usr/local/lib/perl/5.18.2/Moose/Exception.pm line 49 Moose::Exception::BUILD('Moose::Exception::ValidationFailedForInlineTypeConstraint=HASH(0x9a3fd18)', 'HASH(0xa3743c8)') called at /usr/local/lib/perl/5.18.2/Class/MOP/Method.pm line 128 Class::MOP::Method::execute('Moose::Meta::Method=HASH(0xa44deb8)', 'Moose::Exception::ValidationFailedForInlineTypeConstraint=HASH(0x9a3fd18)', 'HASH(0xa3743c8)') called at /usr/local/lib/perl/5.18.2/Moose/Object.pm line 56 Moose::Object::BUILDALL('Moose::Exception::ValidationFailedForInlineTypeConstraint=HASH(0x9a3fd18)', 'HASH(0xa3743c8)') called at /usr/local/lib/perl/5.18.2/Moose/Meta/Class.pm line 282 Moose::Meta::Class::new_object('Moose::Meta::Class=HASH(0x9a3f0d8)', 'HASH(0xa3743c8)') called at /usr/local/lib/perl/5.18.2/Moose/Object.pm line 27 Moose::Object::new('Moose::Exception::ValidationFailedForInlineTypeConstraint', 'type_constraint_message', 'Validation failed for \'LaxNum\' with value 0,00000000000000', 'class_name', 'Demeter::Data', 'attribute_name', 'bkg_nc0', 'value', '0,00000000000000') called at /usr/local/lib/perl/5.18.2/Moose/Util.pm line 52 Moose::Util::throw_exception('ValidationFailedForInlineTypeConstraint', 'type_constraint_message', 'Validation failed for \'LaxNum\' with value 0,00000000000000', 'class_name', 'Demeter::Data', 'attribute_name', 'bkg_nc0', 'value', '0,00000000000000') called at accessor Demeter::Data::bkg_nc0 (defined at /home/denis/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/Data.pm line 309) line 4 Demeter::Data::bkg_nc0('Demeter::Data=HASH(0xa372058)', '0,00000000000000') called at /home/denis/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/Data/Mu.pm line 323 Demeter::Data::Mu::normalize('Demeter::Data=HASH(0xa372058)') called at /home/denis/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/Data.pm line 674 Demeter::Data::_update('Demeter::Data=HASH(0xa372058)', 'fft') called at /home/denis/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/Data/Plot.pm line 24 Demeter::Data::Plot::plot('Demeter::Data=HASH(0xa372058)', 'E') called at /home/denis/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/UI/Standards.pm line 267 Demeter::UI::Standards::plot('Demeter::UI::Standards=HASH(0x96b3d78)', 'Ferrihydrite', 'mu', 'plot') called at /home/denis/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/UI/Hephaestus/Standards.pm line 139 Demeter::UI::Hephaestus::Standards::make_standards_plot('Demeter::UI::Hephaestus::Standards=HASH(0x9a2f018)', 'Wx::CommandEvent=SCALAR(0x9a2ee50)', 'Demeter::UI::Hephaestus::Standards=HASH(0x9a2f018)', 'mu') called at /home/denis/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/UI/Hephaestus/Standards.pm line 79 Demeter::UI::Hephaestus::Standards::__ANON__('Demeter::UI::Hephaestus::Standards=HASH(0x9a2f018)', 'Wx::CommandEvent=SCALAR(0x9a2ee50)') called at /home/denis/perl5/bin/dhephaestus line 37 eval {...} at /home/denis/perl5/bin/dhephaestus line 37 Similar story and message (at least the first line, since the rest is a bit obscure for me) for Dathena when I try to import a data file from an old Athena .prj project (i.e., as far as I understand and remember things, a file where there is no interactive import window to select columns, references, etc.). Attribute (bkg_nc0) does not pass the type constraint because: Validation failed for 'LaxNum' with value 68,42548963866604 at /usr/local/lib/perl/5.18.2/Moose/Exception.pm line 37 Moose::Exception::_build_trace('Moose::Exception::ValidationFailedForInlineTypeConstraint=HASH(0xbd2adb0)') called at reader Moose::Exception::trace (defined at /usr/local/lib/perl/5.18.2/Moose/Exception.pm line 9) line 7 Moose::Exception::trace('Moose::Exception::ValidationFailedForInlineTypeConstraint=HASH(0xbd2adb0)') called at /usr/local/lib/perl/5.18.2/Moose/Exception.pm line 49 Moose::Exception::BUILD('Moose::Exception::ValidationFailedForInlineTypeConstraint=HASH(0xbd2adb0)', 'HASH(0xbd2e050)') called at /usr/local/lib/perl/5.18.2/Class/MOP/Method.pm line 128 Class::MOP::Method::execute('Moose::Meta::Method=HASH(0xbd372b8)', 'Moose::Exception::ValidationFailedForInlineTypeConstraint=HASH(0xbd2adb0)', 'HASH(0xbd2e050)') called at /usr/local/lib/perl/5.18.2/Moose/Object.pm line 56 Moose::Object::BUILDALL('Moose::Exception::ValidationFailedForInlineTypeConstraint=HASH(0xbd2adb0)', 'HASH(0xbd2e050)') called at /usr/local/lib/perl/5.18.2/Moose/Meta/Class.pm line 282 Moose::Meta::Class::new_object('Moose::Meta::Class=HASH(0xbd2d4c8)', 'HASH(0xbd2e050)') called at /usr/local/lib/perl/5.18.2/Moose/Object.pm line 27 Moose::Object::new('Moose::Exception::ValidationFailedForInlineTypeConstraint', 'type_constraint_message', 'Validation failed for \'LaxNum\' with value 68,42548963866604', 'class_name', 'Demeter::Data', 'attribute_name', 'bkg_nc0', 'value', '68,42548963866604') called at /usr/local/lib/perl/5.18.2/Moose/Util.pm line 52 Moose::Util::throw_exception('ValidationFailedForInlineTypeConstraint', 'type_constraint_message', 'Validation failed for \'LaxNum\' with value 68,42548963866604', 'class_name', 'Demeter::Data', 'attribute_name', 'bkg_nc0', 'value', '68,42548963866604') called at accessor Demeter::Data::bkg_nc0 (defined at /home/denis/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/Data.pm line 309) line 4 Demeter::Data::bkg_nc0('Demeter::Data=HASH(0xbd3ec78)', '68,42548963866604') called at /home/denis/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/Data/Mu.pm line 323 Demeter::Data::Mu::normalize('Demeter::Data=HASH(0xbd3ec78)') called at /home/denis/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/Data.pm line 674 Demeter::Data::_update('Demeter::Data=HASH(0xbd3ec78)', 'fft') called at /home/denis/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/Data/Plot.pm line 24 Demeter::Data::Plot::plot('Demeter::Data=HASH(0xbd3ec78)', 'E') called at /home/denis/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/UI/Artemis/Prj.pm line 209 Demeter::UI::Artemis::Prj::do_plot('Demeter::UI::Artemis::Prj=HASH(0xbd2b4f8)', 'Demeter::Data::Prj=HASH(0xbd2a6a8)', 1) called at /home/denis/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/UI/Artemis/Prj.pm line 162 Demeter::UI::Artemis::Prj::plot_selection('Demeter::UI::Artemis::Prj=HASH(0xbd2b4f8)', 'Wx::CommandEvent=SCALAR(0xbd31420)', 'Demeter::Data::Prj=HASH(0xbd2a6a8)', 'ARRAY(0xbd2bc78)', 'ARRAY(0xbd30f00)') called at /home/denis/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/UI/Artemis/Prj.pm line 59 Demeter::UI::Artemis::Prj::__ANON__('Demeter::UI::Artemis::Prj=HASH(0xbd2b4f8)', 'Wx::CommandEvent=SCALAR(0xbd31420)') called at /home/denis/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/UI/Athena/IO.pm line 769 eval {...} at /home/denis/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/UI/Athena/IO.pm line 769 Demeter::UI::Athena::IO::_prj('Demeter::UI::Athena=HASH(0xc7d498)', '/home/denis/Collaborations/C2RMF/Manip_FeCn/exafs_FeOH2.prj', '/home/denis/Collaborations/C2RMF/Manip_FeCn/exafs_FeOH2.prj', 1, '') called at /home/denis/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/UI/Athena/IO.pm line 165 Demeter::UI::Athena::IO::Import('Demeter::UI::Athena=HASH(0xc7d498)', '/home/denis/Collaborations/C2RMF/Manip_FeCn/exafs_FeOH2.prj') called at /home/denis/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/UI/Athena.pm line 793 Demeter::UI::Athena::OnMenuClick('Wx::Frame=HASH(0xa2feb60)', 'Wx::CommandEvent=SCALAR(0xbd27218)', 'Demeter::UI::Athena=HASH(0xc7d498)') called at /home/denis/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/UI/Athena.pm line 754 Demeter::UI::Athena::__ANON__('Wx::Frame=HASH(0xa2feb60)', 'Wx::CommandEvent=SCALAR(0xbd27218)') called at /home/denis/perl5/bin/dathena line 39 eval {...} at /home/denis/perl5/bin/dathena line 39 Finally, still Dathena when I try to import a new data file (i.e., a file where I expect an interactive import window to select the columns), there is no error message in the shell, but in the bottom line of the Dathena GUI window, it says that the file "cannot be read as data. (Do you need to enable a plugin?). The thing is I never had to enable a plugin for such a data file (the data file is the cu10k.dat file that you provided in the Ifeffit CD some time ago, and you might still provide today). OK, enough. Let me know if I can try different things to help source the problem. Regards. Denis

2 1

Problems in Energy calibration
by Lei Zhong 16 May '14

16 May '14

Dear all, we had beam line time in DESY (Hamburg) and ERSF (Grenoble) for NiMo sulfided supported samples. In DESY we got quite nice foil reference but in ERSF we failed since the third chamber showed problems. Therefore, we have critical issues to do the energy calibration for spectra collected from ERSF. We collected spectra for MoS2 crystals. So we are thinking about if it is reasonable to compare the spectra of MoS2 for the energy shift and further apply the energy calibration. Would you please give me suggestions? Thank you in advance. Q1. In two beam lines, for exactly the same MoS2 crystal, we got difference in XANES region. Spectrum from DESY has a weak preedge peak resolved in XANES while ERSF doesn't. And the derivative shape of the two spectra for MoS2 collected from two synchrotrons are not well overlapped. Is it acceptable? Q2. I tried to overlay the first derivative of the two spectra of MoS2. There is a energy shift at 2.5 eV from the different synchrotrons if we take the one from DESY as standard. Can I apply the energy shift at 2.5 eV for MoS2 from ERSF and then overlay the first derivative of the other NiMo samples with MoS2 to get the energy calibration? Or should I apply 2.5 eV for all the NiMo sulfided samples? Q3. Since we lost the signal for the foil reference in ERSF, we tried to put the foil in the sample position. The first derivatives of the foil spetra from time to time overlap quite well. Should we set the energy calibration at 0 according to the stable foil signal? Sorry for the long email. Thank you for the time reading it. Hopefully I made the questions understandable to you. Looking forward to your answer! Thanks. Regards, Lei Technical University of Munich

4 5

atoms tab doesnt appear on d-artemis
by Kim, Sarah 13 May '14

13 May '14

Hello, I am currently using d-artemis (on 9.18.2) and when I import a feff.inp file, the run atoms button is unavailable and there are no paths under the paths tab. I have used this feff file before on the same program without this issue. I attached a screen shot of what I am looking at. I have already uninstalled/reinstalled the program. Ive also tried using different feff files and I have the same issue. Also, this feff file works fine on the old version of artemis. Thank you, Sarah Kim Washington State University

2 2

XANES + EXAFS for light elements in diluted samples
by Marcelo Alves 11 May '14

11 May '14

Dear all, I am interested in running some measurements of XANES and EXAFS K-edge spectra of elements such as Ca and S sorbed onto commonly found oxisol minerals, i.e natural kaolinite, gibbsite, hematite, and goethite. Besides appropiate filters to attenuate the fluorescence signals that come from elements such as Al and Si, what would the other instrumental conditions (e.g detector type, photon flux, etc...) needed for getting usable spectra of those elements in diluted samples? Any suggestion on the more adequate beamline to carry out such measurements? Kind regards, Marcelo.

3 4

Atoms and Feff for CuFe2O4 structure
by Qasim Imtiaz 04 May '14

04 May '14

Dear all, I am using Atoms to calculate a Feff input file for CuFe2O4 spinel. However running Atoms/Feff results in program crash owing to 'two atoms very close together'. I modified the .cif file before importing (owing to partial occupancy issue) as following: Deleted: Fe2 Fe3+ 8 d 0.5 0.25 0.125 . 0.5 0 Modified: Cu1 Cu2+ 8 d 0.5 0.25 0.125 . 0.5 0 to Cu1 Cu2+ 8 d 0.5 0.25 0.125 . 1 0 After importing the file in Atoms, I also used different shift vectors (e.g. -0.125 -0.125 -0.125) but the issue is not resolved. Can someone help me please to solve this problem? Thanks. Best Regards Qasim

3 2

Possible bug in fitting
by Ditty Dixon 30 Apr '14

30 Apr '14

Hello IFEFFIT users, I am working on LiNi0.5Mn1.5O4 cathode materials, I am pretty sure that some of you already worked on it. On the first look, a multiple edge analysis on both Ni and Mn is interesting; however it’s not that straight forward due to multiple phase and oxidation states. I started doing multiple edge fit, but I gave up briefly. Then I did individual edge analysis and obtained some values. Looking at both edges my Ni fit looks good. So I thought of taking the Ni-Mn bond distance as well as DW factor value to Mn edge and set this value for my Mn-Ni paths. However it seems like this value is further evaluated in the fit and giving a new value. Can someone reproduce this, please see the project file and the Log file attached, Is it a possible bug or am I doing something wrong? Thank you, Ditty -- Ditty Dixon, Anorganische Chemie Karlsruhe Institute of Technology Kaiserstr 12 Karlsruhe, Germany Ph no: 004972160848093

2 1

Re: [Ifeffit] Ifeffit Digest, Vol 134, Issue 20
by Ditty Dixon 30 Apr '14

30 Apr '14

Hello IFEFFIT users, Sorry, I used the wrong values I should have set the delta r value, Sorry again, Ditty On Wed, Apr 30, 2014 at 2:05 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. Possible bug in fitting (Ditty Dixon) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Wed, 30 Apr 2014 14:05:40 +0200 > From: Ditty Dixon <ditty.dixon(a)gmail.com> > To: ifeffit(a)millenia.cars.aps.anl.gov > Subject: [Ifeffit] Possible bug in fitting > Message-ID: > < > CABPBYUdrOG_atNjT9ef454J_ZhLXPmnTin8KXcNvi1ZVTCxOHg(a)mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Hello IFEFFIT users, > > > > I am working on LiNi0.5Mn1.5O4 cathode materials, I am pretty sure that > some of you already worked on it. On the first look, a multiple edge > analysis on both Ni and Mn is interesting; however it?s not that straight > forward due to multiple phase and oxidation states. I started doing > multiple edge fit, but I gave up briefly. Then I did individual edge > analysis and obtained some values. Looking at both edges my Ni fit looks > good. So I thought of taking the Ni-Mn bond distance as well as DW factor > value to Mn edge and set this value for my Mn-Ni paths. However it seems > like this value is further evaluated in the fit and giving a new value. Can > someone reproduce this, please see the project file and the Log file > attached, Is it a possible bug or am I doing something wrong? > > > > Thank you, > > > Ditty > > -- > Ditty Dixon, > Anorganische Chemie > Karlsruhe Institute of Technology > Kaiserstr 12 > Karlsruhe, Germany > Ph no: 004972160848093 >

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Rendering of windows in Artemis and transferring paths from feff calculation
by Alison Tebo 23 Apr '14

23 Apr '14

Hi All, I am running Demeter 0.9.18 installed on a Mac 10.6.8 via the (very helpful!) Macports port. I've had nearly no problems with processing my data, but Artemis appears very strange. Most of the button can't be seen and are black instead (I've attached a screenshot). The bigger problem is that once I run a Feff calculation, I can't seem to transfer the paths from the Feff Window into the Data Window (see second screenshot). The program seems to think it's doing it--there are no error messages in the log and it even makes the little graphic as it 'grabs' the path--but it never transfers it over to the Data Window. I have attached a project file where I get this error, the feff input file that I run the calculation on, and two screenshots of what Artemis looks like for me. I don't think the input and project file matter much since this happens for me even with examples from the various courses Bruce has given. Any advice would be greatly appreciated. Sincerely, Alison

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Re: [Ifeffit] Rendering of windows in Artemis
by Martha W Schaefer 23 Apr '14

23 Apr '14

I am just now going through the tutorials for Artemis (from the 2011 Diamond Light Source course), so I am by no means familiar with Artemis, but I am seeing the same black buttons. I am running Demeter 0.9.18 from MacPorts, on a Mac 10.8.5, and I don't think I have ever played with the color theme. I can't speak about the feff transferring paths issue (yet). (In the ifeffit mailing list digest I can't seem to see Alison's screenshot, but what I see sounds the same.) Martha W. Schaefer Louisiana State University >> >>> On 03/24/2014 03:21 PM, Alison Tebo wrote: >>> >>>> I am running Demeter 0.9.18 installed on a Mac 10.6.8 via the (very >>>> helpful!) Macports port. I've had nearly no problems with processing my >>>> data, but Artemis appears very strange. Most of the button can't be seen >>>> and are black instead (I've attached a screenshot). The bigger problem >>>> is that once I run a Feff calculation, I can't seem to transfer the >>>> paths from the Feff Window into the Data Window (see second screenshot). >>>> The program seems to think it's doing it--there are no error messages in >>>> the log and it even makes the little graphic as it 'grabs' the path--but >>>> it never transfers it over to the Data Window. >>>> >>>> I have attached a project file where I get this error, the feff input >>>> file that I run the calculation on, and two screenshots of what Artemis >>>> looks like for me. I don't think the input and project file matter much >>>> since this happens for me even with examples from the various courses >>>> Bruce has given. >>>> >>>> Any advice would be greatly appreciated. >>>> >>> >>> Hi Alison, >>> >>> First off, I apologize that it has taken me so long to respond to this. >>> Busy time. >>> >>> I don't quite understand the bigger problem. This is certainly not a >>> problem I have on other platforms. Do other Mac users observe the same >>> behavior? >>> >>> As for the lesser problem, looking at the icons across the top in your >>> screenshots, it would seem that you are using some kind of color theme that >>> is different from a Mac out of the box. Is that right? If so, how does >>> the software behave if you change the theme back to the default? >>> >>> 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 >>> _______________________________________________ >>> Ifeffit mailing list >>> Ifeffit(a)millenia.cars.aps.anl.gov >>> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit >>> >> >> >> _______________________________________________ >> Ifeffit mailing list >> Ifeffit(a)millenia.cars.aps.anl.gov >> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit >> >> >

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Re: [Ifeffit] possible bug in Atoms
by Matt Frith 19 Apr '14

19 Apr '14

Bruce, thanks for taking a look at the problem- the effort is appreciated. Bests, Matt Frith On Thu, Apr 17, 2014 at 1:00 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. Re: Artemis Feature Request (Bruce Ravel) > 2. Re: possible bug in Atoms (Bruce Ravel) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Wed, 16 Apr 2014 16:49:26 -0400 > From: Bruce Ravel <bravel(a)bnl.gov> > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Subject: Re: [Ifeffit] Artemis Feature Request > Message-ID: <534EECD6.2090707(a)bnl.gov> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > On 04/15/2014 01:12 PM, Shelly Kelly wrote: > > Does Artemis have the ability to save the path list information in a > > format similar to the old intrp.dat file to disk? > > Done. Will be in the next release. > 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 > > > ------------------------------ > > Message: 2 > Date: Thu, 17 Apr 2014 08:44:51 -0400 > From: Bruce Ravel <bravel(a)bnl.gov> > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Subject: Re: [Ifeffit] possible bug in Atoms > Message-ID: <534FCCC3.9010407(a)bnl.gov> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > On 04/03/2014 02:19 AM, Matt Frith wrote: > > I think I may have found a possible bug with the stand-alone version of > > (D) Atoms. If I generate an inp file in atoms, save it and then try and > > run feff on it later, Atoms crashes without attempting the calculation. > > However, if I load that same input file in (D)Artemis it will run feff > > without crashing. Stand-alone atoms will also fail if I generate the > > input file in Artemis, save it and then try and later open it using > > Atoms. Only Atoms or Artemis is open at a time, > > > > This will be fixed in the next release. Thanks for the bug report. > > > > This problem is occurring on both 32 and 64 bit Windows 7 computers > > running the current (0.9.18.2) package. The problem occurred using > > 0.9.17 also. Any ideas of why I am all of a sudden having this issue > > when it has not been a problem before? > > > > I suspect that it has long been a problem, but it takes a particular > action to trigger the problem. I think that you, like me, never noticed > it before. > > 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 > > > ------------------------------ > > _______________________________________________ > Ifeffit mailing list > Ifeffit(a)millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > > > End of Ifeffit Digest, Vol 134, Issue 16 > **************************************** >

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D-ARTEMIS
by JOLLIVET Patrick 18 Apr '14

18 Apr '14

Dear Dr Ravel, In the previous version of ARTEMIS, it was possible to separately do FEFF calculations (with FEFF7, FEFF8 or FEFF9) and then to import all paths or one by one in ARTEMIS (theory menu) to fit the experimental data. Is it still possible with the new version D-ARTEMIS ? If yes, how to proceed to do that because I did not manage to do it. Thank you for your answer. Sincerely yours

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possible bug in Atoms
by Matt Frith 17 Apr '14

17 Apr '14

Dear All, I think I may have found a possible bug with the stand-alone version of (D) Atoms. If I generate an inp file in atoms, save it and then try and run feff on it later, Atoms crashes without attempting the calculation. However, if I load that same input file in (D)Artemis it will run feff without crashing. Stand-alone atoms will also fail if I generate the input file in Artemis, save it and then try and later open it using Atoms. Only Atoms or Artemis is open at a time, This problem is occurring on both 32 and 64 bit Windows 7 computers running the current (0.9.18.2) package. The problem occurred using 0.9.17 also. Any ideas of why I am all of a sudden having this issue when it has not been a problem before? The cif file, inp file, and atoms log file are all attached. Sincerely, Matt Frith

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Artemis Feature Request
by Shelly Kelly 16 Apr '14

16 Apr '14

Bruce: Does Artemis have the ability to save the path list information in a format similar to the old intrp.dat file to disk? Seems like this feature could go on the "export" button on the Atoms tab. Or it might also belong on the "Save calc" on the Paths tab. This button gave me a feff.yaml file that I don't know how to open, maybe it is in there? Thank-you for considering this suggestion. Shelly

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