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

Itinerant vs localized XAFS
by Maurits Boeije 09 Dec '13

09 Dec '13

Dear XAFS specialists, We've performed an experiment at the ESRF in Grenoble to find experimental evidence of an electronic change in our system. We suspect, from ab initio calculations, that there is a change in how electrons are allocated in our Mn/Fe system. Calculations show that some electrons change from being itinerant at high temperatures, to being localized at low temperatures. We performed an XAFS experiment and hope to see a difference between the low and high temperatures measurements. There is always difference because the cell parameters change as function of temperature, and I used your Artemis program to investigate the influence of the cell parameters on the EXAFS signal. I can get a decent fit using the crystallographic data we have, but I'm not sure if I'm not throwing away any evidence of our electronic change. I can interpret a fitted interatomic distance of 2.1 A (compared to 2.0 A we got from diffraction) as being the mean interatomic distance in our sample, but I could also interpret it as a 0.1 A difference because of our suspected electronic change. The challenge now lies in seeing an electronic difference despite the crystallographic change. What we would ideally do, is to keep the (known) atomic positions and cell parameters fixed, fit the EXAFS parameters and see if we can predict either the high or low temperature spectrum. Do you think this is possible? Are there any parameters which are calculated by IFEFFIT who are not precise enough for such a conclusion? It could be that the effect we are looking for is so small that they are nullified by the assumptions in the EXAFS equation. I would appreciate any insight you could have in this particular problem. With kind regards, Drs. MFJ Boeije Fundamental Aspects of Materials and Energy TU Delft T +31 (0)15 27 83793 No trees were killed to send this message, but a large number of electrons were terribly inconvenienced

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Athena 0.9.18.2 deglitch option
by Sathish Mayanna 09 Dec '13

09 Dec '13

Dear all I wondering, if anyone has problem with the option deglitch in Athena especially for 32 or 64 bits Windows system? Would be really great, if anyone could help me to solve the problem, I have a EXAFS data with huge glitch and the software do not choose/remove the points and sometimes it crashes. Regards Sathish

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problem running (D)Artemis on non-unicode machine
by Andrei Shiryaev 09 Dec '13

09 Dec '13

Dear colleagues, Again I have problems running (D)Artemis on two Win7 and on Win XP machines with non-unicode names. I've raised the issue in September and Matt Newville suggested some recipe (see IFEFFIT mailing list on Sept 6). The suggested solution was the following: ======= Edit the file C:/strawberry/perl/site/lib/Demeter/UI/Artemis.pm so that, near the top it reads: use Archive::Zip qw( :ERROR_CODES :CONSTANTS ); $Archive::Zip::UNICODE = 1; ======= The solution was great in the sense that DEMETER at least starts (it was not the case before). However, when I try to fit anything imported from old or new Athena (importing old style Artemis project does not work, this was apparently already reported to the list) I am getting the following error message (also see attached screenshot): ======= error writing zip-style project at C:/strawberry/perl/site/lib/Demeter/UI/Artemis/Project.pm line 104 Demeter::UI::Artemis::Project::save_project('HASH(0xaf38efc)', C:/Documents and setting/ NON-UNICODE NAME.......... ========== I would be grateful if an idea how to solve this obstacle. All the best, Andrei Shiryaev PS In the example above DArtemis is installed on D:, but standard installation on C: gives exactly the same result.

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Fe2(MoO4)3 and FeMoO4
by Anatoly I Frenkel 06 Dec '13

06 Dec '13

Dear IFEFFIT users, If anyone has Fe K-edge spectra of Fe2(MoO4)3 and/or FeMoO4, and could email me the raw data, it will be gratefully acknowledged! Thank you very much, Anatoly Frenkel

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Re: [Ifeffit] fitting a specific k range
by fred.mosselmans＠diamond.ac.uk 06 Dec '13

06 Dec '13

What I find reassuring about Bruce's warnings is they allow you to think properly about what you are doing. Fortunately, unlike Chris, I am not of a size where I have to worry about falling down rabbit holes, unless American rabbits are much bigger than English ones. I would commend Matt's original question as it opened a debate with 3 of the mainstays of the list. That may not have been the intention but it makes interesting reading for us mailing list voyeurs. Cheers Fred Sent from Samsung tablet

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fitting a specific k range
by Matt Frith 05 Dec '13

05 Dec '13

Dear All, I need some help in fitting an amorphous iron oxyhydoxide sample. I am having difficulty producing a good fit, particularly in the k=4-6 range. Fitting this region well is very important for me, because if I add another metal(+3 oxidation state) into my system, this is where I observe the most quantifiable changes (The shoulder @ 5 A^-1 and the min @ 5.6 A^-1). Thus far I have been unable to fit the shoulder well enough to make meaningful comparisons. I have been fitting in kq with kmin=2.566 And kmax=10.877, and Rmin=1 and Rmax=3.5, and using the goethite O1.1, Fe.1, and Fe.3 paths. Attached is an Artemis file (P41_006_merge_norm_TRANS.fpj) for an amorphous Fe oxyhydroxide sample (Fe only, no other metals). The data was collected at the Fe K-edge. *Is there a way to fit just this region (k~4-6 range) in k? If so what is the best method for doing this? If not, does anyone have suggestions as to how I can improve my fitting? Should I fit the data in k since the shoulder is less evident in kq?* Thank you for your time. Sincerely, Matt Frith

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Er2O3 standard spectra
by Carlo Segre 04 Dec '13

04 Dec '13

Hello All: Does anyone have a reference spectrum of Er2O3? I have one but I am a bit concerned about the resolution and wish to compare. Thanks, Carlo -- Carlo U. Segre -- Duchossois Leadership Professor of Physics 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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EXAFS spectra of uranyl standards
by Kate Tucker 02 Dec '13

02 Dec '13

Hi all, I was wondering if anyone has recorded an L3 edge for a single phase UO2Cl2 solid or solution, and a K edge for ZrCl4 and ZrO(NO3)2 solid or solution? I have already obtained my L3 and K edge data for the uranyl and zirconium containing systems, respectively. However, it has now become apparent that I may have something different going on to what was initially thought, so would really appreciate these spectra for use as standards. Many thanks, Kate

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dartemis crash
by René Genz 24 Nov '13

24 Nov '13

Hi Bruce, hi Matt, the other day a colleague encountered a problem. He measured a ZnO standard. I have the ZnO.fpj project file and can share the data. It is about 1.2 MB in size though. Shall I upload it to a public file hoster or sent it to your email account? At first I thought this is a problem with my installation steps on Fedora 18 x86_64, but I could reproduce the problem with Ubuntu 12.04 i686. The line numbers match, so I will post only the output from dartemis on Ubuntu. Note: this file was created with the Windows version of Demeter on Windows 7 Enterprise 32bit (running on Fedora 18 x86_64 as VirtualBox 4.2.18 virtual machine). Demeter crashes in the Windows version as well using the steps below. steps to reproduce: * start dartemis from a terminal * open project file in dartemis through 'Artemis [EXAFS data analysis]' window: File -- open project * in the 'Artemis [Plot]' window click on [R] button * in 'Artemis [Data] ZnO' window click on the bull's eye sign to the right of rmax window * wait about 10 seconds; dartemis will crash with the below error message ### Ubuntu 12.04 i686 test@test2:~$ dartemis Attribute (bft_rmax) does not pass the type constraint because: Num is not larger than 0 at accessor Demeter::Data::bft_rmax (defined at /home/test/perl5/lib/perl5/i686-linux-gnu-thread-multi-64int/Demeter/Data.pm line 406) line 7. Demeter::Data::bft_rmax(Demeter::Data=HASH(0x106540d8), -100000.000) called at /home/test/perl5/lib/perl5/i686-linux-gnu-thread-multi-64int/Demeter/UI/Artemis/Data.pm line 909 Demeter::UI::Artemis::Data::fetch_parameters(Demeter::UI::Artemis::Data=HASH(0x1085c3f4)) called at /home/test/perl5/lib/perl5/i686-linux-gnu-thread-multi-64int/Demeter/UI/Artemis/Data.pm line 662 Demeter::UI::Artemis::Data::Pluck(Demeter::UI::Artemis::Data=HASH(0x1085c3f4), Wx::CommandEvent=SCALAR(0x101c7ff8), "rmax") called at /home/test/perl5/lib/perl5/i686-linux-gnu-thread-multi-64int/Demeter/UI/Artemis/Data.pm line 362 Demeter::UI::Artemis::Data::__ANON__(Demeter::UI::Artemis::Data=HASH(0x1085c3f4), Wx::CommandEvent=SCALAR(0x101c7ff8)) called at /home/test/perl5/bin/dartemis line 39 eval {...} called at /home/test/perl5/bin/dartemis line 39 The installation steps on Ubuntu 12.04 i686 were: sudo apt-get install -y openssl-server # for my own pleasure sudo apt-get install -y gcc gfortran libx11-dev libncurses5 libncurses5-dev libpng3 libpng3-dev libgif4 libwxgtk2.8-dev git build-essential gnuplot perl cd git clone https://github.com/newville/ifeffit.git cd ifeffit sudo ./PGPLOT_install ./configure make sudo make install cd git clone git://github.com/bruceravel/demeter.git cd demeter sudo apt-get install -y liblocal-lib-perl sudo apt-get install -y libnet-ssleay-perl sudo apt-get install -y libssl-devl # due to 'SSLeay.xs:153:25: fatal error: openssl/err.h: No such file or directory' at Net::SSLeay sudo apt-get install -y libsoap-lite-perl # automatic installation fails due to missing/not installable dependencies, hence using package from repo sudo cpan o conf build_requires_install_policy yes o conf prerequisites_policy follow o conf commit perl ./Build.PL sudo ./Build installdeps perl ./Build.PL sudo ./Build installdeps perl Build.PL ./Build ./Build test sudo ./Build install If I should test something, let me know, please. Thanks a lot for your help :) -- Kind regards, René

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Fwd: problem compiling ifeffit
by Bruce Ravel 10 Nov '13

10 Nov '13

Rene, Support for the software is done via the Ifeffit Mailing List. This and all other questions should be asked in that forum. http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit please note that I am CCing my answer to the mailing list. All follow-up discussion should be on the mailing list rather than by responding to me directly. Regarding the problem with png files and PGPLOT, the solution of installing libpng12-devel is the much better solution. Regarding the problem compiling the file decod.f, I am going to blame Matt for that one. It seems he made a change to that file in August of 2012 (which is more recently than the last time I did a "git pull" on ifeffit!) Pulling and attempting to rebuild, I get the same result. Fixing the problem required editing the file encod.h to define the missing symbol "jtait". I just forked ifeffit, fixed the problem, and sent Matt a pull request. Here it is: https://github.com/newville/ifeffit/pull/4 If you follow the little link that says "97f6458", you'll see the diff. If you make the edit yourself, you should be able to finish compilation. Or wait for Matt to merge the pull request, do a git pull, then finish building. Regards, B -------- Original Message -------- Subject: problem compiling ifeffit Date: Thu, 31 Oct 2013 17:36:24 +0100 From: René Genz <liebundartig(a)freenet.de> To: <bravel(a)bnl.gov> Dear Mr. Ravel, today I tried to install the latest version of Demeter on Fedora 18 x86_64 following the instructions: http://bruceravel.github.io/demeter/pods/installation.pod.html In the past I could install ifeffit on Fedora 16 x86_64. But now I need your help. I encountered a problem in compiling ifeffit. This problem is reproducible on Ubuntu 12.04 i686. Furthermore, there are two minor things that I would like to mention as well: - PGPLOT_install does not set return code, if PGPLOT was not properly installed - ./configure of ifeffit echos the following line and continues without a problem "./configure: line 3355: #include: command not found" Details about the problem follow: I used the default installation selection for Fedora (Gnome Desktop). After installation I executed the following commands $ sudo yum install -y perl gnuplot gcc gcc-gfortran libX11-devel ncurses ncurses-devel libpng libpng-devel giflib wxGTK-devel git $ cd $ git clone https://github.com/newville/ifeffit.git $ cd ifeffit $ sudo ./PGPLOT_install The compilation started by the script fails. The attached file Demeter__F20__x86-64__PGPLOT_install.txt shows the last part of the output. I could work around this problem in two ways. Either a) sudo ./PGPLOT_install --no-png OR b) sudo yum install libpng12-devel ; sudo ./PGPLOT_install I used 'a)' and PGPLOT could be installed by the script. So I continued with the compilation of ifeffit. This is where I encountered a problem that I could not solve. $ ./configure was OK, just one line catched my attention "./configure: line 3355: #include: command not found" $ make The full output is in Demeter__F20_x86-64__ifeffit-configure-make.txt Here is the last part of the output: gfortran -g -O2 -fPIC -c iff_sync.f gfortran -g -O2 -fPIC -c decod.f decod.f:191.26: elseif (ic.eq.jtait) then 1 Error: Symbol 'jtait' at (1) has no IMPLICIT type make[3]: *** [decod.o] Error 1 make[3]: Leaving directory `/home/user/ifeffit/src/lib' make[2]: *** [all-recursive] Error 1 make[2]: Leaving directory `/home/user/ifeffit/src' make[1]: *** [all-recursive] Error 1 make[1]: Leaving directory `/home/user/ifeffit' make: *** [all-recursive-am] Error 2 The error message refers to ./src/lib/decod.f I do not know how to solve this problem. Do you have a suggestions how to solve this? -- Kind regards, René

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