January 2010 - Ifeffit - millenia.cars.aps.anl.gov

Re: [Ifeffit] SIXPack : How to load data file
by Carlo Segre 24 Jan '10

24 Jan '10

Please take a look at Matt newville's response on the mailing list. You ned to provide more specifics for us to be able to help. For example, attach the data file you are having problems with and provide all error messages that appear. C.S. On Sun, 24 Jan 2010, Rashmi Shrivastava wrote: > Hello Sir, > Sorry for replying late. > I am running SIXPack on Windows-XP version. I had already opened these data > file in Athena and had done analysis on them. But when I try to open these > data files in SIXPack, column assingment is required. First I tried to open > the E, mu(E) format text file, SIXPack asks for column assingment, but there > is no column for mu(E). Then I tried E, I0, It data format and I checked the > respected column, but still not able to plot the data. Each time it is > giving some error in data plotting like background error, plotting error. > The data is loading but I am not able to plot it. > > With thanks > Vijay Hinge > Research Scholar > Ujjain (India) > On Fri, Jan 22, 2010 at 7:50 PM, Carlo Segre <segre(a)iit.edu> wrote: > >> >> Hi Rashmi: >> >> What platform are you running on? >> >> Carlo >> >> >> On Fri, 22 Jan 2010, Rashmi Shrivastava wrote: >> >> Hi all, >>> I am doing some data analysis of XANES as well as EXAFS data using >>> data analysis software SIXPack. I am not able to load any data file. I >>> used >>> E and mu(E) data format file. Also I try to open E, I0, It data format >>> file >>> but still not able to open or plot any data. I also tried to open the >>> example data given with the programm, but got the same result. I had gone >>> through the SIXPack Documentation, but not able to get how to load a data >>> file. If someone can please guide me, I will be very thankful. >>> >>> with regards >>> Vijay Hinge >>> School of Studies in Physics >>> Vikram University, Ujjain (INDIA) >>> >>> >> -- >> Carlo U. Segre -- Professor of Physics >> Associate Dean for Graduate Admissions, 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 >> > -- Carlo U. Segre -- Professor of Physics Associate Dean for Graduate Admissions, 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

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Re: [Ifeffit] Ifeffit Digest, Vol 83, Issue 22
by Abhijeet Gaur 23 Jan '10

23 Jan '10

Dear Rashmi, Vijay, Abhijeet, ...., Can you please ask this question more precisely? Asking for "guidance" is a bit too vague to expect a helpful answer. > I am doing some data analysis of XANES as well as EXAFS data using > data analysis software SIXPack. I am not able to load any data file. This is confusing. How would you be able to use SIXPack if you are not able to load any data file? Is the program not responding at all? Does it crash when trying to load particular files?? I have no idea. Again, please ask a specific question (for example: why can I not open the attached data file with SIXPack?), and give as much relevant information as you can: what operating system are you using, what you did (File->Open: did a dialog box open??), what SIXPack "does" (any error messages, for example), Can Athena open the file, and so on. We're not there to see what you are (and are not) doing. Please remember that you are sending this request for help to hundreds of people hoping that one of them will be kind enough to volunteer to answer. Being polite is wise, but being clear and to the point is also important. Cheers, --Matt Hello Sir, Thanks for your suggestions. Actually sometimes we are not able to frame the question correctly, which is also one of the reason of not getting a response. To be specific, I had already opened these data file in Athena and had done analysis on them. But when I try to open these data files in SIXPack, column assingment is required. First I tried to open the E, mu(E) format text file, SIXPack asks for column assingment, but there is no column for mu(E). Then I tried E, I0, It data format and I checked the respected column, but still not able to plot the data. Each time it is giving some error in data plotting like background error, plotting error. The data is loading but I am not able to plot it. I think now I had made myself clear for getting some response. With thanks Vijay Hinge

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Re: [Ifeffit] Fiiting Result
by Abhijeet Gaur 23 Jan '10

23 Jan '10

Hi Abhijeet, Sorry, I guess Cu2O is coordinated by 2 oxygen atoms and 12 cu atoms. If the cluster of atoms that you give to FEFF doesn't match the structure of the sample then the fit will not work. But I think that your structure isn't obviously wrong. Cheers, Shelly Hi Madam Thanks for youe response. Actually, I had tried the fitting by taking the data of Cu2O from the database, but still there are same problem like low SO2, negative SS2, high energy shift delE. If you can please suggest me a paper in which the fitting results of Cu2O and CuO are published, I can compare my results with the published results. I just want to make it clear that where I am going wrong. Also, I am sorry to all members of mailing list for asking the same problem again and again. With thanks Abhijeet Gaur

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Re: [Ifeffit] Problem opening up project files
by Lisa Van Loon 22 Jan '10

22 Jan '10

Hi Bruce, Thanks for looking into this and determining what the problem was. Now that I know the cause, I can avoid the "unpleasantness" associated with not being able to reopen a project in the future. My officemate thanks you :) Lisa

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SIXPack : How to load data file
by Rashmi Shrivastava 22 Jan '10

22 Jan '10

Hi all, I am doing some data analysis of XANES as well as EXAFS data using data analysis software SIXPack. I am not able to load any data file. I used E and mu(E) data format file. Also I try to open E, I0, It data format file but still not able to open or plot any data. I also tried to open the example data given with the programm, but got the same result. I had gone through the SIXPack Documentation, but not able to get how to load a data file. If someone can please guide me, I will be very thankful. with regards Vijay Hinge School of Studies in Physics Vikram University, Ujjain (INDIA)

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Fwd: ZrB2 structure file
by Bruce Ravel 22 Jan '10

22 Jan '10

Please note that the address for this mailing list is ifeffit(a)millenia.cars.aps.anl.gov The ifeffit-owner address should not be used for normal traffic. Mail sent to that address does NOT get posted to the mailing list. Please make sure that your address book contains the correct information. That said, hopefully someone can help Ashfaq with his problem. B ---------- Forwarded Message ---------- Subject: ZrB2 structure file Date: Friday 22 January 2010 From: ashfaq ahmad <ashfaq48(a)hotmail.com> To: ifeffit-owner(a)millenia.cars.aps.anl.gov Dear Can any one send me structure/Atom file of ZrB2 compound. Mine is not working properly. Ashfaq -- Bruce Ravel ------------------------------------ bravel(a)bnl.gov National Institute of Standards and Technology Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 My homepage: http://xafs.org/BruceRavel EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/

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SIXPack: How to load a data file
by Abhijeet Gaur 22 Jan '10

22 Jan '10

Hi all, I am doing some data analysis of XANES as well as EXAFS data using data analysis software SIXPack. I am not able to load any data file to get the spectra plotted. I used E and mu(E) data format file. Also I try to open E, I0, It data format file but still not able to open or plot any data. I also tried to open the example data given with the programm, but got the same result. I had gone through the SIXPack Documentation, but not able to get how to load a data file. If someone can please guide me, I will be very thankful. with regards Vijay Hinge School of Studies in Physics Vikram University, Ujjain (INDIA)

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Re :Fitting result
by Abhijeet Gaur 21 Jan '10

21 Jan '10

> > Hi Abhijeet, > > I think that there is a problem with you structure for Cu2O. Each Cu > atoms must be coordinated by more than just two O atoms in the first > shell. > > Shelly > > Hi Madam, Is there any problem with the theoretical structure that I generated in Artemis or my experimental data???, I am not getting it. Abhijeet

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Fitting results
by Abhijeet Gaur 21 Jan '10

21 Jan '10

Hello Sir, I had done fitting of a Cu2O data taken at SSRL EXAFS beamline in transmission mode, Stanford, by my research guide Dr. B. D. Shrivastava. I had used here the fiting procedure as discussed before in this mailing list. The fitted curves are coming nice, but the values of some fitting parameters are not reliable as shown * bold* below. *amp = 0.4898160 +/- 0.0469990 (1.0000) * enot = 7.6843630 +/- 0.4828620 (0.0000) alpha = 0.0022670 +/- 0.0030950 (0.0000) * ss011 = 0.0003280 +/- 0.0013130 (0.0030) * sscu11 = 0.0174780 +/- 0.0016220 (0.0030) *sscu11o11 = 0.0470530 +/- 0.0655560 (0.0030) * ss012 = 0.0070100 +/- 0.0044660 (0.0030) sscu12 = 0.0186980 +/- 0.0093570 (0.0030) * ss013cu11 = 0.0088980 +/- 0.0190580 (0.0030) * sscu13 = 0.0196150 +/- 0.0062940 (0.0030) sscu13012 = 0.0084870 +/- 0.0067030 (0.0030) * sscu11cu11 = 0.0071110 +/- 0.0132390 (0.0030) sscu12cu11 = 0.0111440 +/- 0.0139470 (0.0030)* Def parameters (using "FEFF0: Path 1: [O1_1]"): delr = 0.0041920 So, if someone can please tell me that where I had done wrong or what should I do to make things right I will be very thankful. The Artemis project file is attached herewith. With regards Abhijeet Gaur Research Scholar School of Studies in Physics Vikram University, Ujjain (INDIA)

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Problem opening up project files
by Lisa Van Loon 20 Jan '10

20 Jan '10

Hi, I am using Athena in Windows and I have been having trouble with some project files. I would like to determine the cause: after closing the original file I am unable to reopen the project file again properly. I have attached a file to demonstrate the problem (test1.prj) Saving different versions does not help. When I open the file, no spectrum is displayed. (If I click on a file during the importing then that spectrum will remain displayed). At the bottom the "removing background..." never says "done". It seems like everything is working except the graphing window. I haven't been able to determine what is different about this data from other data that opens without any problem. I would appreciate any help with this. Thanks, Lisa Lisa Van Loon, Ph.D. Industrial Research Scientist lisa.vanloon(a)lightsource.ca

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