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

FEFF8
by Ivana Radisavljevic 26 Apr '06

26 Apr '06

Dear Mr. Ravel, I have read in one of the papers of the authors A.I. Lebedev and I.A. Sluchinskaya that Pb scattering form factors in FEFF6 were not precisely determined. As I am dealing with the similar systems, Pb1-xMnxTe(In, Ga) to be precise, could You please tell me if this is also true for the FEFF8 version (if it is true et all)? Another thing that bothers me is that all of the real part Furier transformed EXAFS spectra taken at the tellurium K edge, appear to have the first peak divided. Since there is no direct indication of the sub-shells' existence and having in mind the similar tellurium feature noticed in Your paper "Combined EXAFS and first-principles theory study of Pb1-xGexTe", I am wondering what this feature should represent? I thank You very much in advance, Ivana Radisavljevic Vinca Institute for Nuclear Sciences, Lab 011 P.O. Box. 522, 11001 Belgrade, Serbia and Montenegro Tel. +381 11 2458222/434 Fax. +381 11 3440100 E-mail: iva(a)vin.bg.ac.yu

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(no subject)
by tony vitova 25 Apr '06

25 Apr '06

Hi, I just started to do EXAFS analysis with Artemis and I am not sure if my fit is sufficiently good. It is an attempt to fit the first shell: the first two peaks of LiNbO3 (Nb absorber). Could somebody have a fast look at my Artemis project? I wanted to fix the amplitude and to vary the coordination numbers, thus the places of "N" and "SO2" are changed. Is there another way to do this? Thanks a lot! Tonya --------------------------------- How low will we go? Check out Yahoo! Messengers low PC-to-Phone call rates.

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RE: [Ifeffit] dk setting in Athena
by Kelly, Shelly D. 24 Apr '06

24 Apr '06

Hi Geoff, I don't think that I understand your definition of dk, so I am going to give you mine. A Fourier transform is a complex transformation that requires the data that is being transformed to be defined from -infinity to +infinity. Since our data does not cover this range, we pad the data set with zeros for most of the transformed data range. At the edges in between the actual data range and all the zeros there is a step function, as the data goes from zero to some non-zero number abruptly. A Fourier transform (FT) of a step function is a bunch of signals at all R-values called a FT ripple. This is not a good think to have in your FT. So we spread out the step function by applying a window. The length of the window is defined by dk. In general dk should not be zero. See this presentation for some more discussion of dk. http://www.mesg.anl.gov/Presentations/basics%20of%20exafs%20analysis%202 003.pdf HTH Shelly > -----Original Message----- > From: ifeffit-bounces(a)millenia.cars.aps.anl.gov [mailto:ifeffit- > bounces(a)millenia.cars.aps.anl.gov] On Behalf Of Geoff Eldridge > Sent: Monday, April 24, 2006 10:29 AM > To: Ifeffit List > Subject: [Ifeffit] dk setting in Athena > > Hello everyone, > > I've just started doing EXAFS in my research and I have found all your > posts to be very helpful. > > My question is about the dk setting in Athena. I know from earlier > reading that dk affects where the window for the FT is set in k-space > (i.e. a dk setting of one moves the window out further than the k-min > and k-max settings). I believe the purpose of this is to prevent > cutting the tops of peaks out of the FT window. If this is the case, > would a dk setting of 0 then be appropriate provided no parts of peaks > are clipped as shown in a k-space plot with the window shown? > > Thanks, > > Geoff > _______________________________________________ > Ifeffit mailing list > Ifeffit(a)millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit

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dk setting in Athena
by Geoff Eldridge 24 Apr '06

24 Apr '06

Hello everyone, I've just started doing EXAFS in my research and I have found all your posts to be very helpful. My question is about the dk setting in Athena. I know from earlier reading that dk affects where the window for the FT is set in k-space (i.e. a dk setting of one moves the window out further than the k-min and k-max settings). I believe the purpose of this is to prevent cutting the tops of peaks out of the FT window. If this is the case, would a dk setting of 0 then be appropriate provided no parts of peaks are clipped as shown in a k-space plot with the window shown? Thanks, Geoff

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Artemis- Loading up error
by Zohair Hussain 16 Apr '06

16 Apr '06

Hi! I recently had to install ifeffit software package on our network computer. The first time I ran Artemis I was asked to update which I did. However, Artemis did not start after that. The error message that I got is shown in the attached figures artemis-error1a and 1b. Please note that only Artemis doesn't work, all the other softwares (Athena, Hephaestus, TKAtoms etc.) work fine. I tried running the .bat file from the Ifeffit folder but that didn't work either. I also tried to run the artemis.exe file and received the error shown in figure "artemis-error2". Later I unisntalled and re-installed Ifeffit and chose not to do the updates and Artemis is now running fine. I was wondering if anyone has any idea why this is so or if there is a way around installing the updates and still being able to use Artemis??? Thanks, Zohair

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problem compiling ifeffit 1.2.8
by Igor Vasconcelos 12 Apr '06

12 Apr '06

Dear all, I came across the following error when trying to compile ifeffit-1.2.8 (uprading from version 1.2.6) in my Linux FC4 box: ifort -g -c ifftest1.f fortcom: Error: ifftest1.f, line 202: A RETURN statement is invalid in the main program. return -------^ compilation aborted for ifftest1.f (code 1) make[3]: *** [ifftest1.o] Error 1 Does anyone know what the problem might be? Thanks, Igor _________________________________________________________________ Dont just search. Find. Check out the new MSN Search! http://search.msn.click-url.com/go/onm00200636ave/direct/01/

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Log-ratio method
by lisandro＠fisica.unlp.edu.ar 11 Apr '06

11 Apr '06

Hi, I recently realized that Athena implement the ratio method as an analysis tool. I have look in the ifeffit web page and Athena manual and can not find any manual or user guide. Does anyone know any kind of instructive or manual for this type of analysis with Athena? Thanks Lisandro Giovanetti

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Ifeffit files
by Matt Newville 11 Apr '06

11 Apr '06

Hi Todd, Todd Luxton wrote (and the mail somehow got bounced): > > I am new to the use of the Ifettit, but I am currently trying to model XAFS > data for arsenate adsorbed onto a ruthenium oxide. If anyone has any ideas > on how to construct the problem, or could recommend a good source to review > I would be very grateful. Additionally, if anyone could recommend a decent > text on analyzing XAS data I would greatly appreciate it. > > > Thanks > > Todd Luxton I think the best bet is to go through the tutorials and examples from the workshops at http://cars.uchicago.edu/xafs/workshops.html Hopefully others will have more to say.... --Matt

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Re: my problem
by Matt Newville 11 Apr '06

11 Apr '06

Hi Stefano, On 4/8/06, Stefano Ciurli <stefano.ciurli(a)unibo.it> wrote: > OK. Now the latest horae061 package works. Artemis works. The only > "strange" thing is that when I expand the 061 disk image, I get 060 > as the label. Maybe it is meaningless, but anyway. Glad to hear it finally worked!! My guess is that a leftover Receipt was preventing the installation of some of the components. Does that seem right to you? If not, can you give us an idea of what might have been the problem before (for example, was there stale stuff left under /usr/local/)? I will add the notes I sent you (also below) to the Mac section of the Wiki: http://cars9.uchicago.edu/iffwiki/IfeffitOnMacintosh If you (or Paul, or anyone else) find errors in this, or would like to add information to the wiki, please do!! --Matt PS: for the record, a more complete transaction of off-line email: > > > >I'd recommend deleting (or moving to somewhere else) all of > >/Applications/Ifeffit and > >/Library/Perl (not /System/Library/Perl!! and note that this is > >assuming that you are using perl only for horae -- more below). You > >should also delete/move the 'Ifeffit installation receipts': In > >/Library/Receipts/Ifeffit-*. > > > >Then look in /usr/local/bin and /usr/local/lib (which depending on > >your system may have many things or very few things in them) for > >anything with the name "pgplot" -- delete/move these. > > > >Then install Ifeffit using the Installer. > > OK. Now the latest horae061 package works. Artemis works. ....

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Re: [Ifeffit] New release (061) of my codes -- Macintosh 10.4 binary installer
by Matt Newville 07 Apr '06

07 Apr '06

Stefano, You don't need a a file named libpglot.a. The application ifeffit statically includes the pgplot library. If you were to build a new Ifeffit application (including building the base perl module, which horae's build does), it would look in the file /Applications/Ifeffit/share/ifeffit/config/Config.mak and see that it should build with 'libpgplot_iff.a' in the directory '/Applications/Ifeffit/pgplot'. And it should work. The result you sent from otool definitely makes it look like your installation is broken. It also seems to use Aquaterm, which is strange. Paul, is there any chance that Aquaterm is looking for a dynamic pgplot library? Stefano, you did delete all the Ifeffit installation receipts in '/Library/Receipts' and installed the binary package, right? > > Can anyone else confirm / deny if the installer works on OS X 10.4? > > maybe I am the only one using it? :-) I sort of doubt that, but it would be more convenient if we didn't have to support it. --Matt

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