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

Ifeffit development tools?
by Mauro Rovezzi 21 Nov '07

21 Nov '07

Hello all, As a daily-user of Ifeffit&friends I found many times the necessity to implement new functionalities for XAFS analysis that surround Athena and Artemis. At the moment the Fortran/C/Perl/Python/Tcl interfaces to Ifeffit are great and Bruce's Demeter OO-project is fantastic but still broken in some important functions (I know that developing an open source project is a lot of voluntary work). For these reasons I would like to know your point of view on the idea to find a standard in the creation of Ifeffit applications in order to permit the interested community to contribute/share in the programming effort. Practically speaking, if someone would like to implement a new functionality based on the Ifeffit library which directives should follow to integrate the existing applications? Cheers, M. -- Mauro Rovezzi <rovezzi(a)esrf.fr> PhD student - GILDA BM08 c/o ESRF (Grenoble, FR)

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Re: [Ifeffit] Farrel-Lytle database query
by Frenkel, Anatoly 13 Nov '07

13 Nov '07

It makes sense. An easy check would be to compare EXAFS of samples 13 and 14. If 13 was taken at lower temperature than 14 it will be shown by higher EXAFS oscillation intensity Anatoly -----Original Message----- From: ifeffit-bounces(a)millenia.cars.aps.anl.gov <ifeffit-bounces(a)millenia.cars.aps.anl.gov> To: Andy Higginbotham <andrew.higginbotham(a)physics.ox.ac.uk> CC: ifeffit(a)millenia.cars.aps.anl.gov <ifeffit(a)millenia.cars.aps.anl.gov> Sent: Tue Nov 13 09:11:53 2007 Subject: Re: [Ifeffit] Farrel-Lytle database query Hi Andy: I peeked into the database and there are 2 files here fb.013.Z FE83 B17 HT=400C, AT NT fb.014.Z FE83, B17 AS CAST It looks to me as if the HT that is referred to by the first file is the annealing temperature of the sample. The "AT NT" leads me to believe that the data is taken at "NT" which might be Nitrogen Temperature. This is just speculation but I wouldn't bet on the data having been taken at the high temperature. Carlo On Wed, 7 Nov 2007, Andy Higginbotham wrote: > Dear All, > > I am comparing some simulated EXAFS signals to the file fb.013 from the > Farrel-Lytle database. I would be hugely grateful if someone with more > knowledge of this data could comfirm the meaning of the line - > > # FE83 B17 HT=400C, AT NT > > In particular I need to know the sample temp but to my untrained eye the line > is ambiguous (I am hoping it is 673K...) > > The whole header is below for reference but it's only temp I need. > > Many thanks in advance, > > Andy > > # CUEDGE START STOP BEG FSCTS: 168620. 230500. 174080. 272000. 30. > # DELTA: 2000. 15. 90. 150. 210. > # DELEND: 217740. 214450. 200860. 187700. 174080. > # SEC: 1. 1. 1. 1. 1. > # FE83 B17 HT=400C, AT NT > > -- 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 segre(a)iit.edu http://www.iit.edu/~segre segre(a)debian.org _______________________________________________ Ifeffit mailing list Ifeffit(a)millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit

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Farrel-Lytle database query
by Andy Higginbotham 13 Nov '07

13 Nov '07

Dear All, I am comparing some simulated EXAFS signals to the file fb.013 from the Farrel-Lytle database. I would be hugely grateful if someone with more knowledge of this data could comfirm the meaning of the line - # FE83 B17 HT=400C, AT NT In particular I need to know the sample temp but to my untrained eye the line is ambiguous (I am hoping it is 673K...) The whole header is below for reference but it's only temp I need. Many thanks in advance, Andy # CUEDGE START STOP BEG FSCTS: 168620. 230500. 174080. 272000. 30. # DELTA: 2000. 15. 90. 150. 210. # DELEND: 217740. 214450. 200860. 187700. 174080. # SEC: 1. 1. 1. 1. 1. # FE83 B17 HT=400C, AT NT

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Build intrinsic defect vacancy structure with doping atom.
by 沛昌蔡 13 Nov '07

13 Nov '07

Dear Prof. ; Thanks for your great informations about build doping atoms, and now we consider the real intrinsic defect structure for LiNbO3 single crystal, as people know about Nb vacancy (means there is a hole on Nb atom site) can be exist in this crystal, and our question is; The input file is correct or not? ps: because we had not see the relation example, maybe you can remark the mistake on it and e-mail back. Thanks for your time and help! Pei-chang Tsai ___________________________________________________________________ 體驗全新Yahoo!奇摩電子信箱2.0 - 馬上體驗！

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Re: [Ifeffit] query regarding ARTEMIS
by Ravel, Bruce 12 Nov '07

12 Nov '07

> Currently I am learning the EXAFS fitting program ARTEMIS posted at > your website. I have some doubt regarding the tuning of the path > parameters for fitting. For example, If I am using feff0001.dat and > feff0002.dat as two different paths in the fit and I want to tune > the parameters corresponding to the above paths, then what syntax I > have to use for the path parameters (e0, delR,sigma^2,N) in the > section "GUESS,DEF,SET" so that it distinguishes different > paths. Please explain to me with an example. Bindu Bindu, This is a good sort of question to ask on the Ifeffit mailing list. http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit The advantage of using the mailing list is that you have access to lots of experts and lots of opinions. You'll find it to be a very useful resource. You question is answered in lots of different ways among things available on the web. If you have not yet looked over the tutorials at xafs.org (http://xafs.org/Tutorials) you should do so. You'll find lots of very helpful information. Shelly Kelly's analysis tutorial might be just what you are looking for. Scott Calvin's series of example explaining how to analyze ZnO using Artemis is quite useful. It is a tutorial in the form of Artemis projects. He uses the project journal space to explain what is going on at each stage of the analysis. http://cars9.uchicago.edu/iffwiki/HoraeSoftware#contrib You may find this talk by me helpful: http://cars9.uchicago.edu/~ravel/talks/Welcome.html#methyltin If, after reviewing all the material that available, you have specific questions, please do not hesitate to ask on the mailing list. I and the others on the list will be happy to try to answer. Regards, B -- Bruce Ravel ----------------------------------- bravel(a)bnl.gov National Institute of Standards and Technology Synchrotron Methods Group at Brookhaven National Laboratory Building 535A Upton NY, 11973 My homepage: http://cars9.uchicago.edu/~ravel EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/

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conversion to Artemis k^0*chi(k) form
by Matthew 09 Nov '07

09 Nov '07

Re the recent discussion of importing data into Artemis: I've just posted to my beamline website http://xraysweb.lbl.gov/uxas/Beamline/Software/Software.htm a progran which takes a 2-column k vs. k^n*chi(k) file, divides by k^n and interpolates to a uniform grid to make it suitable for Artemis or Sixpack. This will work on earlier versions of Artemis which expect k to be tabulated starting at k=0 and going up in 0.05A^-1 steps. Look for the link to EXAFS to Artemis.zip, download that and also lvanlys.dll and the LabVIEW run-time engine, if you don't have these already. mam

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Windows Vista
by snnn01ag＠uniba.it 09 Nov '07

09 Nov '07

Hi, I want only to inform Bruce and all the ifeffit´s users that I downloaded the ifeffit 1.2.10 version on my new computer that uses Window Vista software! After trying several times to load it from your site (and this is a problem of Vista!), now I have my athena, artemis and hephaestus. I must admit the program works a quite good. Ok, somethimes it crashes by itself, but you have only to close and reopen it (so, save all every 5 minutes). I hope no other problems emerge! Anna. ------------------------------------------------------- Questo messaggio e' protetto da un sistema di cifratura

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Re: [Ifeffit] Self absorption questions
by s440697＠stud.uni-goettingen.de 08 Nov '07

08 Nov '07

Hi Bruce, i'm interested in the script at http://www.aps.anl.gov/xfd/people/haskel/FLUO/fluo.ps I tried to download/open it, but it didn't work. And for the folder http://www.aps.anl.gov/xfd/people/haskel/FLUO/ i need a login and password. Can you help me, to get this script? Thank you very much, Eckhard --------------------------------- Eckhard Bosman e.bosman(a)stud.uni-goettingen.de +49 (0)551-39-14441 Raum: E0.104 Institut für Röntgenphysik Friedrich-Hund-Platz 1 37077 Göttingen Germany

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Re-check for build lower doping concentration structure in TKAtoms program.
by 沛昌蔡 07 Nov '07

07 Nov '07

Dear Prof: Thanks for your link informations that about AgBr(1-x)Cl(x=0.1667), but in our Zn doped case the concentration x=0.06, following your ratio doping rule, the doped Zn atom can't replaced the second layer 7 Li atoms, it should stand far away from Nb core atom(~7th layer), and we make sure the doped effect can't be ignored, so it's a strict situation, and we also can't deny the possibility for Zn atom stand the second layer Li atoms, so can you tell us the great experiences that you deal with these problem. Thanks for helping! Pei-chang Tsai ___________________________________________________________________ 體驗全新Yahoo!奇摩電子信箱2.0 - 馬上體驗！

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Linear combination fitting
by Jens Kruse 06 Nov '07

06 Nov '07

Hi, I have a general basic question about linear combination fitting (LCF) with Athena. I have XANES spectra from two different mixtures. Both were mixed from two reference compounds in a 1:3 ratio. In one mixture the ratio is based on the weight of both reference compounds and in the other the ratio is based on the concentration of the element of interest (the concentrations in the reference compounds are not equal). If I am doing LCF on these spectra, which spectra would yield to the expected weighting parameters 0.25 and 0.75? What actually represent a normalized spectrum? Is a normalized spectrum a spectrum what one atom of interest would produce ? thanks a lot, jens

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