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

Re: [Ifeffit] Mac installer for 10.4 with horae-048
by Matt Newville 14 Dec '05

14 Dec '05

Paul, Is Perl/Tk for 5.8.6 included in the 10.4 installer? Do you have any suggestions for Stefano? Stefano: the Ifeffit apps from the 10.3 installer won't work directly with 10.4. With the 10.3 package installed, several people were able to build horae from source -- see the mailing list archives for directions on how this was done. But I sure hope you don't need to do this. The installer should work. I sort of don't understand what happened to break these apps. It was working for you once, right??? I sort of don't understand what happened. --Matt

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problem with ifeffit 1.2.8 at ESRF
by Carmelo PRESTIPINO 13 Dec '05

13 Dec '05

Hi to all I'm Carmelo (Lello) and I'm working on Bm29 in ESRF. Recently I have updated IFEFFIT to version 1.2.8 a computer in the beamline (OS winXP profesional edition), but I unfortunatly noticed that the applications didn't start. Makinig some test and looking the previus posted newsmail I concluded that this behavior is probably due to the firewall of ESRF. In order to obtain a more susessfull help from the computter service, anyone could explein me wich is exacly the problem Here below there is the runner.exe.log Traceback (most recent call last): File "runner.py", line 753, in ? File "runner.py", line 184, in __init__ File "runner.py", line 275, in LookForUpdates File "runner.py", line 299, in read_web_version File "urllib.pyc", line 76, in urlopen File "urllib.pyc", line 181, in open File "urllib.pyc", line 297, in open_http File "httplib.pyc", line 712, in endheaders File "httplib.pyc", line 597, in _send_output File "httplib.pyc", line 564, in send File "httplib.pyc", line 538, in connect File "timeoutsocket.pyc", line 237, in connect timeoutsocket.Timeout: Attempted connect to ('164.54.160.111', 80) timed out. Best Regards Lello

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Re: [Ifeffit] Mac installer for 10.4 with horae-048
by Matt Newville 12 Dec '05

12 Dec '05

Stefano, You should NOT need to compile perl/Tk -- it should be included in the installer. You had a working system that somehow got corrupted (though I do not understand how that happened, as a horae_update should have done absolutely nothing). How did you originally get Ifeffit installed on your OSX system? Bruce wrote: > On a similar topic, I see that IfeffitOnMacintosh on the wiki points to a page that hasn't > been written yet. Maybe Stefano or Paul will fill this in. The discussion of how to install Ifeffit+horae on OSX10.4 has been discussed several times on this mailing list in 2005. Several people were able to use the 10.3 installer, fink installed g77, and compile all the perl modules themselves. The installer is supposed to avoid all that. I don't know what's in the 10.4 installer. We should wait to hear from Paul. --Matt

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Ifeffit installer for Mac 10.4 (Tiger)
by Tonio Buonassisi 12 Dec '05

12 Dec '05

Hi Matt, I've just tried installing IFEFFIT (using "install Ifeffit on Tiger") on a new Mac running 10.4. The installer apparently runs to completion, but when I go to the application folder and double-click on the apps themselves (e.g., Artemis), they appear to open up but then immediately close down to the Finder again in less than a second. At the XAFS Summer School I remember this problem on newly-installed machines: we had to download a program from the Apple website (X-server?), although I can't recall what this is... Conscious that this is an old problem, I tried looking in the archives, but without search capabilities I didn't find the right thread... Any assistance would be appreciated, Best, Tonio

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writing beam time proposals
by Bruce Ravel 08 Dec '05

08 Dec '05

Hi folks, Yesterday I received an interesting question about writing beam time proposals. I know that proposal review panel members at least from APS and NSLS are readers of this mailing list (perhaps other synchrotrons as well), so I thought it would be interesting to start a thread on proposal writing strategies. The fellow who sent me mail asked: My question is, since I am a student, should my advisor be the official PI applying for time or should I be the PI? Is there any advantage one way or the other? In principle, I think it should not matter. Beam time should be awarded to a quality proposal. What advice do you all have for this proposal writer? What has your experience in applying for beam time? BTW, this fellow had been a student in a recent XAS summer school. I suggested he mention that in his proposal. Regards, B -- Bruce Ravel ---------------------------------------------- bravel(a)anl.gov Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advance Photon Source, Building 433, Room B007 Argonne National Laboratory phone and voice mail: (1) 630 252 5033 Argonne IL 60439, USA fax: (1) 630 252 9793 My homepage: http://cars9.uchicago.edu/~ravel EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/

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Re: [Ifeffit] Mac installer for 10.4 with horae-048
by Stefano Ciurli 02 Dec '05

02 Dec '05

Hello Ifeffitters on MAC OSX. Just to finish this thread, I inform you that I have solved my problem. The issue was with the /Library/Perl directory. Once I replaced it with a backup I diligently keep almost weekly, everything works fine with horae-056. Thanks a lot to those who tried to help me out (and also for those who silently sympathyzed about this problem I had created to myself :-)) Stefano

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Re: [Ifeffit] Mac installer for 10.4 with horae-048
by Matt Newville 01 Dec '05

01 Dec '05

Stefano, Hmmmm. What I would do next is to trash /Library/Perl. This is where much of where horae goes, though it should be overwritten on installation too. Trashing /Library/Perl is a little riskier than trashing /Applications/Ifeffit because it's possible that some other perl application is using that folder too. If you think you're not using any other perl programs, you probably are not. In any case, you could do sudo mv /Library/Perl /Library/Perl_SAVE You can also look at the list of Perl files installed (at least as of horae-0.48 on Mac 10.3) at http://cars9.uchicago.edu/ifeffit/src/MacOSX/PerlFiles This says 'Perl/5.8.1' everywhere and I believe 10.4 uses a more recent version of perl, but this list be helpful in looking for folders not installed by Ifeffit. After doing this, you can retry the installation. If that's too scary (or doesn't work ;>) I hope Paul has some insight! --Matt

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Re: [Ifeffit] Mac installer for 10.4 with horae-048
by Matt Newville 30 Nov '05

30 Nov '05

Stefano, Can you completely delete /Application/Ifeffit and reinstall? I know it sounds brutal, but it;s not going to do anything bad to your System.... --Matt

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Mac installer for 10.4 with horae-048
by Paul Fons 30 Nov '05

30 Nov '05

As the unix auto-update script has been broken due to changes by sourceforge, I have updated the ifeffit installer on sourceforge for Mac OS 10.4 to include the latest revisions (bug fixes to athena). Paul

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Re: Horae-058
by Bruce Ravel 23 Nov '05

23 Nov '05

On Wednesday 23 November 2005 07:35, you wrote: > Greetings from SPring-8 (getting chilly here, but no snow yet). We've got you beat here at the APS. There is snow on the ground right now! The Australian and Brazilian synchrotrons are looking awfully good right now.... > I tried downloading the latest tarball using your horae-update > script. It download a file with the right name, but that only > contains what appear to be sourceforge related web links. In other > words horae_update is broken (much like what happened before). SourceForge redesigned their web site. The screen scraper in horae_update no longer works. I am hesitant to just fix the current code -- it was a hand-built solution and, obviously, much too fragile. A better solution would require either using better html parsing tools from CPAN or figuring out how to gather information from SourceForge without needing to scrape their web pages. I am open to any suggestions or offers of coding help. B -- Bruce Ravel ---------------------------------------------- bravel(a)anl.gov Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007 Argonne National Laboratory phone and voice mail: (1) 630 252 5033 Argonne IL 60439, USA fax: (1) 630 252 9793 My homepage: http://cars9.uchicago.edu/~ravel EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/

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that didn't take long...
by Bruce Ravel 23 Nov '05

23 Nov '05

Hi folks, I just discovered a fairly serious bug in the version of Athena I just released yesterday. The auto-alignment function is broken. Fortunately, alignment can still be done by hand using the +/- buttons in the alignment dialog. The fix is simple, but I won't be able to post updates until next week. (It's a holiday tomorrow here in the States and I am leaving for the airport soon.) My apologies to anyone who needs that feature in the next few days and especially to Paul who just did a bnch of work to make and post a new OSX installer. B -- Bruce Ravel ---------------------------------------------- bravel(a)anl.gov Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007 Argonne National Laboratory phone and voice mail: (1) 630 252 5033 Argonne IL 60439, USA fax: (1) 630 252 9793 My homepage: http://cars9.uchicago.edu/~ravel EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/

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new tarball and windows updater
by Bruce Ravel 22 Nov '05

22 Nov '05

Hi folks, Today I made a release that is mostly for maintenence purposes on Athena. Most of the changes have to do with various bug fixes and small UI improvements. Artemis and Hephaestus are unchanged. The new tarball, version 58, is at my site and at SourceForge. I also built a new windows executable and an updater. See http://cars9.uchicago.edu/iffwiki/HoraeVersion058 for details about the release. Thanks to Shelly, Adam, and Norbert for their feedback on this release. B -- Bruce Ravel ---------------------------------------------- bravel(a)anl.gov Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007 Argonne National Laboratory phone and voice mail: (1) 630 252 5033 Argonne IL 60439, USA fax: (1) 630 252 9793 My homepage: http://cars9.uchicago.edu/~ravel EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/

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graphics help
by crojasa＠unmsm.edu.pe 21 Nov '05

21 Nov '05

Hello help in: why in my graphics the fit curve is more differents that data curve?. If that fit is ok, but the fit curve(red) is very underneath that data curve(blue). Some idea Chachi P.D my graphis is in attachment -- Chachi Rojas GMC FCF UNMSM Tel.Mo.:97499347 email:crojasa@unmsm.edu.pe

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RE: [Ifeffit] NiO data
by Kelly, Shelly D. 15 Nov '05

15 Nov '05

Hey Scott, Well, I botched the MRCAT part of the acknowledgement. Please use this one instead. Use of the APS was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. W-31-109-ENG-38. MRCAT operations are supported by the Department of Energy and the MRCAT member institutions. Thanks Shelly Shelly Kelly Bldg 203 RM E113 Skelly(a)anl.gov Argonne National Laboratory 630-252-7376 9700 S Cass Ave www.mesg.anl.gov Argonne, IL 60439 > -----Original Message----- > From: ifeffit-bounces(a)millenia.cars.aps.anl.gov [mailto:ifeffit- > bounces(a)millenia.cars.aps.anl.gov] On Behalf Of Scott Calvin > Sent: Monday, November 14, 2005 10:03 PM > To: XAFS Analysis using Ifeffit > Cc: SCalvin(a)slc.edu > Subject: RE: [Ifeffit] NiO data > > Thanks Shelly, Matt, and Jeremy! > > I'm using Shelly's data, since I need EXAFS. I've instructed the lead > author to include in the caption, > > "NiO data collected by S. Kelly at the MRCAT beamline of the APS." > > Good? > > --Scott Calvin > Sarah Lawrence College > > >Hi Scott, > > > >Here is some NiO data. > _______________________________________________ > 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] NiO data
by Kelly, Shelly D. 15 Nov '05

15 Nov '05

Hi Scott, I'm glad to help. Did any of the other data come from the APS? I would be great to add an acknowledgement to the APS/MRCAT funding, if you can swing it. Something like: Use of the APS was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. W-31-109-ENG-38. The Materials Research Collaborative Access Team is supported under grant number DE-FG02-04ER46106. Thanks Shelly Shelly Kelly Bldg 203 RM E113 Skelly(a)anl.gov Argonne National Laboratory 630-252-7376 9700 S Cass Ave www.mesg.anl.gov Argonne, IL 60439 > -----Original Message----- > From: ifeffit-bounces(a)millenia.cars.aps.anl.gov [mailto:ifeffit- > bounces(a)millenia.cars.aps.anl.gov] On Behalf Of Scott Calvin > Sent: Monday, November 14, 2005 10:03 PM > To: XAFS Analysis using Ifeffit > Cc: SCalvin(a)slc.edu > Subject: RE: [Ifeffit] NiO data > > Thanks Shelly, Matt, and Jeremy! > > I'm using Shelly's data, since I need EXAFS. I've instructed the lead > author to include in the caption, > > "NiO data collected by S. Kelly at the MRCAT beamline of the APS." > > Good? > > --Scott Calvin > Sarah Lawrence College > > >Hi Scott, > > > >Here is some NiO data. > _______________________________________________ > 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] NiO data
by Kelly, Shelly D. 14 Nov '05

14 Nov '05

Hi Scott, Here is some NiO data. There are several columns in the data files. They represent energy, I0, It, If, Iref. They were collected from MRCAT at the APS. Here are some beamline parameters. ID tapered 4 mm to decrease the change in x-ray energy over the scanned range. 1st harmonic of ID line used. double crystal Si(111) mono. Ph mirror to remove harmonics 0.7x0.7 mm slits to define x-ray cross-section 20/80 N2/H3 in Io, 100% N2 for It. quick scanning mode Ni filter of 6 absorption lengths was used in reference pin diode detector infront of I0. Reference signal is taken by log(Io/Iref). Cross and Frenkel have the reference for this. As far as I can tell, we haven't published this reference before. The log book mentions that the NiO particle size is less than 10 microns. I don't think that we ran XRD on it. The sample came from Aldrich (99% purity). Shelly -----Original Message----- From: ifeffit-bounces(a)millenia.cars.aps.anl.gov on behalf of Scott Calvin Sent: Sun 11/13/2005 5:50 PM To: XAFS Analysis using Ifeffit Cc: SCalvin(a)slc.edu Subject: [Ifeffit] NiO data Hi all, Anyone out there have spectra for a NiO standard? I bet one of you does, since there was a request for a NiO atoms.inp file a few months ago. I have a referee who wants to see that our data that matches Ni metal very well doesn't also match NiO well (I'm presuming this referee is not someone too familiar with EXAFS!). So anyway, also let me know how you'd like me to credit the data (e.g. a footnote listing you and the beamline it was collected on). Thanks! --Scott Calvin Sarah Lawrence College P.S. And no, Matt's database doesn't have NiO, and yes, the Lytle database does...but the Lytle data is not thoroughly documented and so I avoid it when possible. _______________________________________________ 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] N K-edge XANES, normalization parameters
by Barton, David (DG) 14 Nov '05

14 Nov '05

Peter, ATHENA is mainly written for EXAFS analysis, however...it is still quite useful for XANES analysis as well. I opened your project that you sent and there were a couple of obvious challenges with this dataset. First of all, you should read the section regarding Normalization in the ATHENA help POD if you haven't already. One useful feature in ATHENA is the ability to turn ON the Pre-edge and Post-edge plots. After looking at your two Plots in the file you sent it is obvious that the choice of the Post-edge region is quite poor for the dataset "merge21to27". The "Flattening" Normalization routine in Athena uses a Linear function for the pre-edge (Pre-edge Region) and a quadratic for the post-edge (Normalization Region). Flattening is the process of subtracting these two functions from your experimental dataset (subtracting pre-edge function at energies below Eo and subtracting the post-edge function above Eo) and then scaling the dataset to unity over the normalization range. Your dataset is a bit challenging because the pre-edge region has a limited range so that a when you fit a linear function to it, it crosses over your data set indicating that it is not a good representation of the sample background. I can't think of a quick workaround for this, but you may want to consider manually subtracting a linear function with a smaller slope from your raw dataset prior to opening in ATHENA and then adding a couple of points to the begin of the dataset that could be used for the pre-edge region in ATHENA to force a zero slope. Then you could look closer at your post-edge region (Normalization Range) to ensure the shape of the quadratic is reasonably fitting your dataset. At this point ATHENA only allows a linear pre-edge and a quadratic post-edge, however it does looks like Matt and Bruce are working on adding additional fitting functions to IFEFFIT and ATHENA. So if you cannot get a sufficient background normalization fitting with these functions! you will have to try some other tool. Finally, ATHENA likes to work in eV so you should adjust your energy scale, especially if you want to attempt to use CLNORM background subtraction. Hope this helps, Dave > -----Original Message----- > From: Peter Leinweber [mailto:peter.leinweber@uni-rostock.de] > Sent: Monday, November 14, 2005 3:25 PM > To: ATHENA Userlist > Cc: fan.walley(a)usask.ca > Subject: [Ifeffit] N K-edge XANES, normalization parameters > > > dear all, > i am a new XANES and ATHENA user. i didi N K-edge XANES of > soil samples. while feeling very good with data import, > deglitching, truncation, merging etc. i am insecure about > parameters for normalization. > in the attached project i did truncation of data before > 395900 (it is milli-eV), because these seem to be invalid, > and i set an E-shift of -900 sinc the beamline had -9.9 eV > off compared to the N K-edge of N2 gas. in this way i should > be right back on scale ? the i did set the pre-edge > parameters manually at start of the curve, and around 397000 > since non of the previously measured N standard substances > had edge steps below this value. > however, then i am insecure how to set the other parameters > for normalization properly. depending on how i play with the > parameters sometimes i get normalized spectra which look > pretty reasonable, sometimes the curves disappear completely > from the graphics window, and sometimes i get curves of a > shape never senn in the literature. is there easily > understandable advice for the setting of the normalization > parameters available; or can anybody more experienced check > my project and give me recommendations. thanks, peter > > Prof. Dr. Peter Leinweber > Institute for Land Use > Universitaet Rostock > D-18051 Rostock > > Present address: > Department of Soil Science > University of Saskatchewan > 51 Campus Drive > SK S7N 5A8 > Canada > > phone: 001-306-966-6866 > fax: 001-306-966-6881 >

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N K-edge XANES, normalization parameters
by Peter Leinweber 14 Nov '05

14 Nov '05

dear all, i am a new XANES and ATHENA user. i didi N K-edge XANES of soil samples. while feeling very good with data import, deglitching, truncation, merging etc. i am insecure about parameters for normalization. in the attached project i did truncation of data before 395900 (it is milli-eV), because these seem to be invalid, and i set an E-shift of -900 sinc the beamline had -9.9 eV off compared to the N K-edge of N2 gas. in this way i should be right back on scale ? the i did set the pre-edge parameters manually at start of the curve, and around 397000 since non of the previously measured N standard substances had edge steps below this value. however, then i am insecure how to set the other parameters for normalization properly. depending on how i play with the parameters sometimes i get normalized spectra which look pretty reasonable, sometimes the curves disappear completely from the graphics window, and sometimes i get curves of a shape never senn in the literature. is there easily understandable advice for the setting of the normalization parameters available; or can anybody more experienced check my project and give me recommendations. thanks, peter Prof. Dr. Peter Leinweber Institute for Land Use Universitaet Rostock D-18051 Rostock Present address: Department of Soil Science University of Saskatchewan 51 Campus Drive SK S7N 5A8 Canada phone: 001-306-966-6866 fax: 001-306-966-6881

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atoms and the alloys
by Mauro Rovezzi 13 Nov '05

13 Nov '05

Hi to all, I have noticed that Atoms fails to generate a correct "feff.inp" file in the case of alloys. For example, let's take the Ni_xCu_{1-x}, x=0.5, an fcc substitutional. If I put Ni as central atom and give 0.5 occupancy on the shared Cu-Ni site (0,0,0.5) the result is a normal Ni fcc without Cu. At the moment I modify my feff.inp by hand to simulate alloys, but maybe I'm just not using Atoms properly. If this is the case, it could be useful to insert your answer in the FAQ. Cheers, Mauro

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Re: [Ifeffit] doubts
by Feng Wang 12 Nov '05

12 Nov '05

Dear Bruce and Scott, I am a beginner of IFEFFIT, trying to follow Scott's example. In the ZnO DEMO PART 1, everything went well before doing the fit, however when I click the green button "Fit", I was told by the message: This parameter uses a name which has special meaning in Ifeffit: dr You must change this parameter name before attempting to fit. One common example of this sort is a variable named "dr1", which should be changed to something like "dr_1" or "drone". Could you or anyone direct me? I would appreciate that. Best regards, Feng > > I could write on and on about this topic, but I think it would be > fruitful for you to follow the example that Scott Calvin wrote up. > Look at: > > http://cars9.uchicago.edu/~ravel/software/contrib.html > > And download the ZnO example. This consists of a series of Artemis > project files. Scott wrote comments in the journals of each project > to walk you through the process of using Artemis to fit real data. I > think that it would be helpful to you to work through this example > carefully. I suspect that doing so will help to clear up some of your > confusion. > > If, after working through Scott's example, you still have questions -- > we on the mailing list will be glad to help you out. > > B >

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Re: [Ifeffit] doubts
by Feng Wang 09 Nov '05

09 Nov '05

Hi Carlo. Thanks a lot for the solution, it works. Best regards, Feng > On Wed, 9 Nov 2005, Feng Wang wrote: > > > Dear Bruce and Scott, > > > > I am a beginner of IFEFFIT, trying to follow Scott's example. In the ZnO DEMO > > PART 1, everything went well before doing the fit, however when I click the > > green button "Fit", I was told by the message: > > > > This parameter uses a name which has special meaning in Ifeffit: > > dr > > You must change this parameter name before attempting to fit. > > One common example of this sort is a variable named "dr1", which > > should be changed to something like "dr_1" or "drone". > > > > Could you or anyone direct me? I would appreciate that. > > > Dear Feng: > > Click to the Interpretation tab and select "Guess, Def, Set" in the > middle pane. YOu should see all the variables that are defined. My guess > is that you have "dr" instead of something like "delr". Change the name > to "delr" and then click on the individual paths and change any occurence > of "dr" to "delr". > > If you are working on Scott's example for ZnO, I am not sure how you got > "dr" as he uses "delr" in evrything as far as I recall. In fact, I just > looked at the tutorial myself and if I follow all the instructions, I get > the following variables in the "Guess, Def, Set" > amp > enot > delr > ss > > note that Scott's instructions are for an older version of Artemis and > there is not menu entry for loading a FEFF calculation, instead you need > to Open File, go into the FEFF subdirectory and select "feff.inp". > Artemis is smart enough to know that this is a calculation and asks how > many paths to import. > > hope this helps, > > Carlo > > -- > Carlo U. Segre -- Professor of Physics > Associate Dean for Special Projects, Graduate College > Illinois Institute of Technology > Voice: 312.567.3498 Fax: 312.567.3494 > Carlo.Segre(a)iit.edu http://www.iit.edu/~segre ================================== Feng Wang fwang(a)phys.ualberta.ca CW182 (Tel 492-5599) Electron Microscopy Group Department of Physics =========================================================

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doubts
by Marcos Eleoterio 09 Nov '05

09 Nov '05

good afternooon, My name is Marcos Eleotério, i am undergraduate in physics and i have a scholarship at Brazilian Synchroton Light Laboratory, nearly one month ago i start using the software Athena and Artemis, to analyse some X-ray absorption data that i have, to make my problem more easy to you understand i list below the steps that i use in those programs: 1) After a normalization of the data, i put the data in "Athena" turn on the options: "pre-edge line", "post-edge line" and then "normalized" (in fact i usually turn the option "flatten" on, in dispite of the fact that i don´t know what that means, what that means?), i save using the option "Save chi(k)" in "file". 2)Then i open the program "Artemis" and insert the data saved in the step "1)" in the column of the middle i click with the right button of the mouse and select the option "theory", "atoms" and insert the spatial group, unit cell parameter, and atomic location (here its important to say that the compound that i'm studying is LaCaMnRuO6 the measure of x-ray absorption was performed in the K-edge of the Mn, we are interested in Mn-O ligands so in "Artemis" i only put the data of the Mn and O, right?) 3)I click in the option "run atoms" for each atoms that i inserted the information, choosing 10 paths in each step, i click the in the option "run feff" for each atom that i inserted the information (again), after that, i click in "Fit" then appears in the screem the advise: "there is something wrong with your math expressions" (or something like that) i ignore that advise and go on, but the big problem is that the fit appears very poor! I have to say that the information that i use to insert the atomic position, unit cell parameters, was obtained from a Riteveld refinament, that i performed with the data from a cooper x-ray tube, do i need a data from a beam line, at synchroton? Do you have some idea of my problem? Have i make the correct steps? I'm sorry for my english, i will be very thankful if you answer my e-mail or give to me someone who can do it! REGARDS

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Re: [Ifeffit] Question with FL Database
by Marco Alsina 08 Nov '05

08 Nov '05

El Martes, 8 de Noviembre de 2005 13:14, Matt Newville escribió: > Yes, there are a few different formats of data in the Lytle > database. As far as I can tell, the files with > 'CUEDGE START STOP BEG FSCTS: ...' > do not include a "known" d-spacing or steps-per-degree, but > tend to use Si(111) (dspace = 1.9202). You didn't include the > rest of the file or say which file you're trying to use, so it's > impossible to tell what problem you're having. Well actually what I was trying to do was to obtain a meanigful value for motor step 168620 (CUEDGE, which I included in the header), and with d-space set to 1.92017 and step-per-degree equal to 8000 you get CUEDGE =8977 eV, so set(dspace=1.92017, stpdeg=8000) fixed my problem For further files what I needed was possible values for stpdeg, which you already give me. Thanks Matt and the community,and also thanks for the macro too! Regards, Marco

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new release of my codes (horae-057)
by Bruce Ravel 08 Nov '05

08 Nov '05

Hi folks, This morning I made a new release of the source code tarball for my codes as well as a new Windows updater. Matt and I finally have the update system organized well enough that I can actually release the source and the windows update on the same day. Yay! New tarballs are at SourceForge and on my web site. The Windows updater should run the next time you fire up one of the programs. Artemis and Hephaestus are unchanged. All the new stuff is in Athena (new version is 0.8.045). See http://cars9.uchicago.edu/iffwiki/HoraeVersion057 for details. Most of the work was on the linear combination fitting tool and some improvements to the scheme for importing data in unusual file formats. There are a few other new tidbits and several bug fixes as well. One change which will be immediately obvious is that I split the controls for background removal parameters into two groups. The division is more or less between the more and less often used parameters. There are buttons for switching the display between the two groups of parameters. You'll see what I mean when you fire up Athena. The linear combination fitting has several fixes for bugs that people mentioned after the last release as well as a few new features. The scheme for importing data in unusual formats merits its own page on the wiki, which I'll post soon. Enjoy, B -- Bruce Ravel ---------------------------------------------- bravel(a)anl.gov Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advance Photon Source, Building 433, Room B007 Argonne National Laboratory phone and voice mail: (1) 630 252 5033 Argonne IL 60439, USA fax: (1) 630 252 9793 My homepage: http://cars9.uchicago.edu/~ravel EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/

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ATHENA: Encoder option missing?
by Norbert Weiher 05 Nov '05

05 Nov '05

Bruce, I just updated to the latest version of A&A. When I open a file it seems that the "encoder" option in the energy units is missing... Regards, Norbert -- Dr. rer. nat. Norbert Weiher (norbert.weiher(a)manchester.ac.uk) School of Chemical Engineering and Analytical Science Sackville Street, Manchester, M60 1QD - Phone: +44 161 306 4468

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