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

RE: [Ifeffit] regarding Lytle detector
by Bare, Simon 08 May '06

08 May '06

This is an interesting topic - shouldn't someone at the APS (XOR staff member) be trained in repairing Lytle detectors? It would be a great service to APS XAFS users. Simon R. Bare Senior R&D Associate UOP LLC 25 East Algonquin Road Des Plaines, IL 60017-5017 Phone - 847.391.3171 Fax - 847.391.3719 simon.bare(a)uop.com www.uop.com -----Original Message----- From: ifeffit-bounces(a)millenia.cars.aps.anl.gov [mailto:ifeffit-bounces@millenia.cars.aps.anl.gov] On Behalf Of Barton, David (DG) Sent: Monday, May 01, 2006 4:27 PM To: 'XAFS Analysis using Ifeffit' Subject: RE: [Ifeffit] regarding Lytle detector Soma, I believe the person that they were referring to was John Kulpin who was employed at DND-CAT. He left APS and Argonne a couple of years ago and I don't know where he is at now. Dave Barton > -----Original Message----- > From: ifeffit-bounces(a)millenia.cars.aps.anl.gov > [mailto:ifeffit-bounces@millenia.cars.aps.anl.gov] On Behalf > Of soma(a)agni.phys.iit.edu > Sent: Monday, May 01, 2006 11:03 AM > To: XAFS Analysis using Ifeffit > Subject: [Ifeffit] regarding Lytle detector > > > > Hi MAtt > > Carlo told me to ask you about this one: > > Is there somebody in APS who has been trained by Farrel > Lytle's company to repair Lytle detectors for APS beamlines? > Jeff Terry said that Lytle did train somebody but we do not > know the person's name. > > IF you know the name of this person, could you please drop me > a line so that we can contact him regarding repair of few of > our lytle detectors? > > Thanks a lot > Soma > > _______________________________________________ > Ifeffit mailing list > Ifeffit(a)millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > _______________________________________________ Ifeffit mailing list Ifeffit(a)millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit

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Re: atoms.inp
by Bruce Ravel 05 May '06

05 May '06

On Friday 05 May 2006 09:19, you wrote: > Dear Bruce > I try to write the Atoms.inp file of a apatite which has been > published by suetsugu. the space group is P6 bar (please find the > publication attached [Journal of Solid State Chemistry 155, 292 } 297 > (2000)]). How can i write this space group in the atoms.inp file? > Thanks in advance > Take care Hi Dominique, This should work: space = p -6 HTH, 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/

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Re: problems with artemis help
by Bruce Ravel 04 May '06

04 May '06

On Thursday 04 May 2006 09:32, M Ceolin wrote: > Hi Bruce. > > I am a user of the ifeffit. I use the programs running under Windows 2000 > and I experienced problems trying to use any of the help buttons associated > to artemis. The echo I received was > > ------------------------------------------------------------------ > Tk::Error: image "fileopen16" doesn´t exist at /PerlApp/Tk.pm line 228. > Tk callback for image8 > [\&main::__ANON__] > (menu invoke) > main::__ANON__(´Tk::Error: image "fileopen16" doesn´t exist at > /PerlApp /Tk.pm l...´) called at blib\lib\Tk.pm (autosplit into > blib\lib\auto\Tk\Error.al ) line 402 > Tk::Error(´MainWindow=HASH(0x21471c30)´, ´image "fileopen16" > doesn\´t ex ist at /PerlApp/Tk.pm line 228.^J´, ´Tk callback for image8´, > ´[\&main::__ANON__ ]´, ´(menu invoke)´) called at /PerlApp/Tk.pm line 340 > eval {...} called at /PerlApp/Tk.pm line 340 > Tk::MainLoop() called at artemis line 2107 > ------------------------------------------------------------ > > Is it possible to fix the problem ?. Hi Marcelo, I am aware of this problem and intend to fix it in the next release. This: http://cars9.uchicago.edu/~ravel/software/doc/Athena/athena.html and the pages it links to are generated from the help pages built into the program, and so have the same content. Here is the same content as an ugly, all-in-one PDF file: http://cars9.uchicago.edu/~ravel/software/doc/Athena/athena.pdf Unfortunately, the way I currently build executables for windows to make it easy to install and update on windows also precludes simple, user-servicable fixes for problems like this one. That means that when a problem like this crops up, everyone ha to wait for me to find the time to make a new release. Hopefully, the next one will be in the next couple of weeks. 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/

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odd behaviour in the lDOS of GeO2
by Andreas Schacht 03 May '06

03 May '06

Dear helper team, i was trying to calculate the XANES spectra for alpha-quartz GeO2. The principle problem seems to be, that the fermi energy in the lDOS-calculations seems to be completetly wrong. If i look at the xanes-spectra with this fermi-energy the spectra does not fit with any experiment. In my opinion the fermi level should be shifted approximately by -18ev or so. If I try to fix the problem by simply adding an exchange energy in the feff.inp that does not give any better results so it would be very helpfull if someone can help me, perhaps having the same problems with totally wrong fermi-levels. additionally I give you my feff.inp file for the GeO2. And of course the atoms list consists of about 160 atoms but I omit them here. Thanks for any help * This feff8 input file was generated by WebAtoms 1.8 (Atoms 3.0beta10) * Atoms written by and copyright (c) Bruce Ravel, 1998-2001 TITLE GeO2 alpha * This feff8 input file was generated by WebAtoms 1.8 (Atoms 3.0beta10) * Atoms written by and copyright (c) Bruce Ravel, 1998-2001 TITLE GeO2 alpha * Ge K edge energy = 11103.0 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 *** Radius of small cluster for *** self-consistency calculation *** A sphere including 2 shells is *** a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 5.0 *** Upper limit of XANES calculation. *** This *must* be uncommented to *** make Feff calculate full multiple *** scattering rather than a path expansion * kmax [ delta_k delta_e ] XANES 4.0 *** Radius of cluster for Full Multiple *** Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms FMS 8.0 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag LDOS -30 20 0.1 *** for EXAFS: RMAX 8.0 and uncomment *** the EXAFS card RPATH 0.1 *EXAFS 20 POTENTIALS * ipot Z element l_scmt l_fms stoichiometry 0 32 Ge 2 2 0.001 1 32 Ge 2 2 3 2 8 O 1 1 6 ATOMS * this list contains 163 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 Ge1 0.00000 0 1.53968 -0.61764 0.51379 2 O1 1.73668 1 0.23495 1.64222 -0.51379 2 O1 1.73668 2 -1.06503 -0.14213 1.37021 2 O1 1.74125 3 ...

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RE: [Ifeffit] regarding Lytle detector
by Barton, David (DG) 01 May '06

01 May '06

Soma, I believe the person that they were referring to was John Kulpin who was employed at DND-CAT. He left APS and Argonne a couple of years ago and I don't know where he is at now. Dave Barton > -----Original Message----- > From: ifeffit-bounces(a)millenia.cars.aps.anl.gov > [mailto:ifeffit-bounces@millenia.cars.aps.anl.gov] On Behalf > Of soma(a)agni.phys.iit.edu > Sent: Monday, May 01, 2006 11:03 AM > To: XAFS Analysis using Ifeffit > Subject: [Ifeffit] regarding Lytle detector > > > > Hi MAtt > > Carlo told me to ask you about this one: > > Is there somebody in APS who has been trained by Farrel > Lytle's company to repair Lytle detectors for APS beamlines? > Jeff Terry said that Lytle did train somebody but we do not > know the person's name. > > IF you know the name of this person, could you please drop me > a line so that we can contact him regarding repair of few of > our lytle detectors? > > Thanks a lot > Soma > > _______________________________________________ > 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] regarding Lytle detector
by Kelly, Shelly D. 01 May '06

01 May '06

I don't know... SK > -----Original Message----- > From: ifeffit-bounces(a)millenia.cars.aps.anl.gov [mailto:ifeffit- > bounces(a)millenia.cars.aps.anl.gov] On Behalf Of soma(a)agni.phys.iit.edu > Sent: Monday, May 01, 2006 10:03 AM > To: XAFS Analysis using Ifeffit > Subject: [Ifeffit] regarding Lytle detector > > > Hi MAtt > > Carlo told me to ask you about this one: > > Is there somebody in APS who has been trained by Farrel Lytle's company to > repair Lytle detectors for APS beamlines? Jeff Terry said that Lytle did > train somebody but we do not know the person's name. > > IF you know the name of this person, could you please drop me a line so > that we can contact him regarding repair of few of our lytle detectors? > > Thanks a lot > Soma > > _______________________________________________ > Ifeffit mailing list > Ifeffit(a)millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit

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XAFS Summer School at APS
by Matt Newville 01 May '06

01 May '06

Hi Folks, There will be an XAFS Summer School at the Advanced Photon Source, Argonne July 26 to July 28, 2006. The school this year will be a little different from the XAFS Schools held over the past few years at the APS and NSLS. This year, we will cover "advanced analysis". The school will be 3 days, there will be no beam time involved, and students will be expected to be familiar with XAFS and data processing (at approximately the level of using Athena). Instructors will include Bruce Ravel, Scott Calvin, Shelly Kelly, and myself. For more details, and to apply for this years XAFS summer school, see http://cars.uchicago.edu/xafs_school/ The application deadline is June 1st. --Matt

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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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