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

problem with importing data between version of artemis
by Georges Siddiqi 14 May '13

14 May '13

Hi All, I've done a fit in the old version of Artemis (0.8.014), and wanted to import this fit into the new version of artemis (demeter 0.9.15) that I have to play around with it a bit more. The problem is, when I import the the "old-style artemis project", and do the same fit, the values, and fit itself are nowhere near similar to what i got with the old version of Artemis. what is the cause of this discrepancy? As far as I can tell from double checking all the fitting parameters, windows, variables, etc, they are all exactly the same. Even if I try to just do a summation in the new version with my best-fit values from the old version, the fit is completely different. Previously when I was importing fits between versions I had no issues whatsoever. I've attached the artemis project file (W EXAFS.apj) that gives me a good fit in the old version, and a poor fit in the new version. thanks, georges

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Athena- Demeter 0.9.14 importing data
by Atul Bansode 13 May '13

13 May '13

Hi All, I am using Athena (Demeter 0.9.14) to process the EXAFS data of Copper samples. Athena reads the data correctly however my problem is concerned with the importing the data. When I import the data, in the Athena: Column Selection dialog box the Energy units is shown in keV by default. Since my data is in eV, I can always change the keV to eV and work when it's a single file. My problem starts when I try to import multiple files where I choose Energy units as eV in the dialog box however this setting gets applied to the first file only. Remaining data files are read as keV which creates a problem for me to process the data. Is there any way to apply same Energy units to all the files while they are getting imported ? Or is it possible to change the Energy units after importing files ? I appreciate all your help. Thanks in advance ! Best regards Atul

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Installing on Mac OSX Lion
by Nate Turner 10 May '13

10 May '13

Hello, I believe I have successfully installed PGPLOT, Ifeffit, and the horae suite of programs onto my mac OSX and have constructed executable files for artemis, athena, atoms, and hephaestus. I am now at a loss however, as when I try to run them they fail and say they are looking for _iff_exec. Is this part of the Ifeffit program? After I built Ifeffit, I can't seem to find any executable file that opens Ifeffit. Did I not successfully install Ifeffit? Also, what is the purpose of iXAFS program for Mac OS X? when I run it I am asked to direct the program to the data files and there is a button for each of the horae suite programs but they don't launch anything. I am very lost by all this and would appreciate the help. Thank you, Nate Turner Graduate Student Washington State University

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NiO2 XAS data
by Mehmet Nurullah Ates 07 May '13

07 May '13

Dear all; I am a grad student and my research is about investigation on advanced cathode active materials for lithium ion batteries. We need NiO2 (Ni4+) XAS data if you could provide us. I know couple websites that can allow us to download Ni3+ Ni2+ but could not find for the Ni4+. If you have any Ni4+ XAS data, we will appreciate for receiving the data, if not you can direct me to any website or person that I can acquire. Thanks a lot Best -- Mehmet Nurullah Ates Northeastern University-PhD Candidate Center for Renewable Energy Technology 317 Egan Research Center 360 Huntington Ave. Boston, MA 02115 617-373-5630 (Phone) 617-373-8949 (Fax)

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Problem with running Demeter
by Amitava D Roy 02 May '13

02 May '13

Hi Matt/Alexander/Chris, Thanks for all the suggestions. The fix wasn't as drastic as re-installation of the operating system, system restore on Windows 7 did the job. What I did was quite stupid. I will be more careful next time. Thanks, Amitava Amitava Roy J. Bennett Johnston, Sr., Center for Advanced Microstructures and Devices (CAMD) Louisiana State University, Baton Rouge, LA 70806

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Re: [Ifeffit] Problem with running Demeter
by Alexander Riskin 02 May '13

02 May '13

Dear Amativa, Bruce is right, Ccleaner messed up your system and, unfortunately, beyond repair. Ccleaner promises indeed to remove unused DLL's from your system but is very bad at guessing which DLL's are really obsolete and has a tendency to assume DLL's are unused instead of playing it safe. Therefore, this piece of software needs to be handled by an expert hand, or you butcher your system as you seem to have done. I know this because I made the exact same mistake 16 years ago after which my windows 98 didn't even boot up anymore, so I'm even surprised your pc is still running. The solution to this problem? Complete reinstallation of your OS, trying to manually repair is very complicated and time consuming. You will probably run into similar problems with other applications as well because of missing DLL's. regards, Alexander -- dr. ir. Alexander Riskin Doctor-Navorser IMO - Inorganic and Physical Chemistry T +32(0)11 26 83 94 | F +32(0)11 26 83 23 http://www.uhasselt.be Universiteit Hasselt | Campus Diepenbeek Agoralaan Gebouw D | B-3590 Diepenbeek Kantoor G1.94

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Re: [Ifeffit] Ifeffit Digest, Vol 123, Issue 3
by Eric John Peterson 01 May '13

01 May '13

Here you go... the low angle traces are the alignment scans done using the Ge220 monochromator ________________________________________ From: ifeffit-bounces(a)millenia.cars.aps.anl.gov [ifeffit-bounces(a)millenia.cars.aps.anl.gov] on behalf of ifeffit-request(a)millenia.cars.aps.anl.gov [ifeffit-request(a)millenia.cars.aps.anl.gov] Sent: Wednesday, May 01, 2013 1:26 PM To: ifeffit(a)millenia.cars.aps.anl.gov Subject: Ifeffit Digest, Vol 123, Issue 3 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: Problem running JFEFF/FEFF9 on Windows 7 (Linda Lim) 2. Re: Problem with running Demeter (Matt Newville) ---------------------------------------------------------------------- Message: 1 Date: Wed, 1 May 2013 12:01:15 -0700 From: Linda Lim <ywllim(a)stanford.edu> To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> Subject: Re: [Ifeffit] Problem running JFEFF/FEFF9 on Windows 7 Message-ID: <CALPaxYDE_9rDMFTLiAiEaXArWyZaMPQMOx=drz5xtrfj2=tAQQ(a)mail.gmail.com> Content-Type: text/plain; charset="iso-8859-1" Hi Ross I had the same issue earlier as well, and it turns out that It is due to the latest Java update. It can be fixed by rolling back to the previous Java update. Cheers Linda On Wed, May 1, 2013 at 11:50 AM, Ross Devol <devol(a)wisc.edu> wrote: > I'm a new FEFF user, and I installed JFEFF and FEFF 9 on a computer with > Windows 7. I can load feff.inp files into JFEFF just fine, but when I click > "Save & Run," the Run window is blank and never shows any output. Has > anyone else had this problem? Does anyone know how to fix it? > > Thanks, > Ross DeVol > University of Wisconsin - Madison > _______________________________________________ > Ifeffit mailing list > Ifeffit(a)millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit >

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Problem with running Demeter
by Amitava D Roy 01 May '13

01 May '13

Dear Bruce, I am having this strange problem since I used CC Cleaner to clean up my computer. (This may be coincidental.) [cid:image001.jpg@01CE466F.10C0D470] The following is the output of the dartemis.log file: Can't load 'C:/strawberry/perl/site/lib/auto/Wx/Wx.dll' for module Wx: load_file:The specified procedure could not be found at C:/strawberry/perl/lib/DynaLoader.pm line 200. at C:/strawberry/perl/site/lib/Wx/Perl/SplashFast.pm line 60 Compilation failed in require at C:\strawberry\perl\site\bin\dartemis.bat line 23. BEGIN failed--compilation aborted at C:\strawberry\perl\site\bin\dartemis.bat line 23. I have uninstalled and installed Demeter several times but the problem remains the same. This happened just when I needed to use Demeter the most. Thanks in advance, Amitava Roy J. Bennett Johnston, Sr., Center for Advanced Microstructures and Devices (CAMD) Louisiana State University, Baton Rouge, LA 70806

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Problem running JFEFF/FEFF9 on Windows 7
by Ross Devol 01 May '13

01 May '13

I'm a new FEFF user, and I installed JFEFF and FEFF 9 on a computer with Windows 7. I can load feff.inp files into JFEFF just fine, but when I click "Save & Run," the Run window is blank and never shows any output. Has anyone else had this problem? Does anyone know how to fix it? Thanks, Ross DeVol University of Wisconsin - Madison

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ATOMS: Partial occupancies -how to edit .cif File
by Sanwald, Kai 24 Apr '13

24 Apr '13

Hi, I would like to fit the NiFe2O4 spinel structure to EXAFS data of mixed Ni/Fe-(hydro)xide films. However, ATOMS cannot deal with structures exhibiting crystal sites with partial occupancies. I know that this problem has been adressed to some extent on the mailing-list already in May 2012 (see http://millenia.cars.aps.anl.gov/pipermail/ifeffit/2012-May/010544.html) and Bruce Ravel shortly outlined how to edit the .cif file in order to run ATOMS and FEFF6. Attached you find the NiFe2O4.cif file that I like to employ. I tried the following: 1. changed occupancy from 0.5 to 1 in line Ni1 Ni2+ 16 d 0.625 0.625 0.625 . 0.5 0 2. subsequently deleted line Fe2 Fe3+ 16 d 0.625 0.625 0.625 . 0.5 0 I got rid of the ATOMS warning concerning the partial occupancy but FEFF6 crashes due to atoms being postioned too closely to each other. I am pretty sure that my editing resulted in a change of the structure. I would be very glad if someone could explain to me in some detail how I need to edit the .cif. Thank you very much for your help. Best, Kai

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