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

Postdoc Opportunity in Catalysis Science at SSRL
by Bare, Simon R 01 Nov '18

01 Nov '18

Please see the attached postdoctoral positon available now at SSRL. It is also posted here: https://careers.slac.stanford.edu/sites/careers.slac.stanford.edu/files/Pos… Thanks! Simon R Bare Distinguished Staff Scientist SSRL, MS69 SLAC National Accelerator Lab 2575 Sand Hill Road Menlo Park CA 94025 simon.bare(a)slac.stanford.edu<mailto:simon.bare@slac.stanford.edu> Ph: 650-926-2629 [co_access_logo_text]

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Bump/oscillating pattern at high energies of EXAFS
by Raj kumar 01 Nov '18

01 Nov '18

Dear All, I have monitored the growth process of YbVO4 nanoparticles using EXAFS. Here, nanoparticles were synthesized in water medium. Both initial and final products (EXAFS) of the synthesis were measured using the continuous flow approach whereas the intermediate products were recorded, in the glass capillary, using the stopped flow. In the attached figure, you can find the same (all products). At high energies of EXAFS, both initial and final measurements show smooth behavior whereas the oscillating pattern/bump was observed for the intermediate states. Here, my question is: Is the oscillating pattern appearing in the intermediate states due to the sedimentation/in-homogeneity of the product in the capillary or it is the characteristic of the synthesis? With regards, Raj

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Problem with Athena
by Weronica Linpé 30 Oct '18

30 Oct '18

Hi, I have a problem when looking at the difference scan between two scans. When I move from the start up site to the differnece everything works fine and I get a differnece spectra. Here I can do some changes, but if I want to change which scans I'm using for the difference the program chrashes. Any ideas on why the program chrashes?

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ADDITION - Bug Report: incomplete data import in Athena when energy is given in keV
by Voegelin, Andreas 30 Oct '18

30 Oct '18

Dear Bruce & Ifeffit Mail-List We just found that the problem I described in my previous email for Demeter 0.9.26 does not occur with version 0.9.25. Thus, reinstalling the previous version seems the easiest work around for the moment. Best, Andreas

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Re: [Ifeffit] Bug Report: incomplete data import in Athena when energy is given in keV
by Kirill Lomachenko 26 Oct '18

26 Oct '18

Dear Bruce and dear all, I have the same problem with data import in Athena 0.9.26 that Andreas has just described and that, if I am not mistaken has already been mentioned in this mailing list before. Looking for the possible cause of the problem, in the list of changes made for Athena in the latest version of Demeter I found the following: "Fix a problem processing keV data when using Larch (Thanks to Juan de la Figuera) (See issue #42)" May it be that these modifications are responsible for the observed import bug? (just a guess) Thank you Kirill Dr. Kirill A. Lomachenko Scientist at BM23/ID24 beamlines European Synchrotron Radiation Facility (ESRF) 71 avenue des Martyrs CS 40220 38043 Grenoble Cedex 9, France Tel: +33 438 88 19 14 www.esrf.eu 25.10.2018 11:40, ifeffit-request(a)millenia.cars.aps.anl.gov пишет: > Send Ifeffit mailing list submissions to > ifeffit(a)millenia.cars.aps.anl.gov > > To subscribe or unsubscribe via the World Wide Web, visit > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > or, via email, send a message with subject or body 'help' to > ifeffit-request(a)millenia.cars.aps.anl.gov > > You can reach the person managing the list at > ifeffit-owner(a)millenia.cars.aps.anl.gov > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Ifeffit digest..." > > > Today's Topics: > > 1. Bug Report: incomplete data import in Athena when energy is > given in keV (Voegelin, Andreas) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Thu, 25 Oct 2018 09:39:52 +0000 > From: "Voegelin, Andreas" <Andreas.Voegelin(a)eawag.ch> > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Subject: [Ifeffit] Bug Report: incomplete data import in Athena when > energy is given in keV > Message-ID: > <D87798881B7774448873557DA6961A35F019A176(a)EE-MBX3.ee.emp-eaw.ch> > Content-Type: text/plain; charset="utf-8" > > Dear Bruce & Ifeffit Mail-List > > Working with Athena (executable Version 0.9.26 with Ifeffit 1.2.12 on Windows 10), I just noted a problem with data import when energy in the input file is given in keV. > > Attached an example of recently collected Ce L3 edge data (original_format.txt), with the energy in keV in the first column and the DT-corrected and normalized fluorescence signal in column 44. The file contains 2 header rows and 308 lines of data. When this spectrum is loaded into Athena, it consists of only 186 instead of 308 datapoints (see information on spectrum ?original_format,.txt? in Athena project file ?test_bug_data_import_in_keV.prj?). The problem also persisted when I reduced the input file to only two columns, energy and fluorescence data, and seemed not related to file size. The problem occurs on various computers all running with the latest version of Athena. > > Interestingly, the problem does not occur if the energy in the original file is given in eV instead of keV. From the original file, I created an input file ?test_energy_in_keV_eV.txt? in which columns 1 and 4 contain the energy in keV and columns 2 and 5 the energy in eV. When I import the spectrum using any of the columns with energy in eV, the spectrum is loaded correctly and consist of 308 datapoints. If I use any of the two columns with energy in keV, the imported spectrum again contains only 186 datapoints. > > Comparing the mue output files of the spectra read in eV and keV (mue files attached), one can see that incomplete data import starts at 5703 eV, i.e., where the step size in the scan was changed from 2 eV to 0.5 eV. Notably, if I select column 5 containing the energy in eV, but tell Athena that the energy is in keV and needs to be converted to eV, Athena loads all 308 datapoints (although with obviously wrong energy scale). This might suggest that the problem is related to the absolute difference in energy between datapoints rather than to the conversion from keV to eV. > > I tested also other data collected at the Mn K and Tl L3 edges and the problem is the same. > > For the moment, the easiest work-around may be to reprocess all input files by adding a column with energy in eV. If an easy fix could be found for correct data import in Athena, however, this would be helpful. > > Best regards, Andreas > > ??? ??? ??? ??? ??? ??? ??? ??? ??? ??? ??? ??? ??? ??? ??? ??? ??? ??? ??? ??? ??? > > Andreas Voegelin, PhD > Eawag - Swiss Federal Institute of Aquatic Science and Technology > Ueberlandstrasse 133, CH-8600 Duebendorf, Switzerland > Tel: +41 58 765 54 70 > Fax: +41 58 765 52 10 > mailto:andreas.voegelin@eawag.ch > http://www.eawag.ch/~voegelan > > > > > >

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Bug Report: incomplete data import in Athena when energy is given in keV
by Voegelin, Andreas 25 Oct '18

25 Oct '18

Dear Bruce & Ifeffit Mail-List Working with Athena (executable Version 0.9.26 with Ifeffit 1.2.12 on Windows 10), I just noted a problem with data import when energy in the input file is given in keV. Attached an example of recently collected Ce L3 edge data (original_format.txt), with the energy in keV in the first column and the DT-corrected and normalized fluorescence signal in column 44. The file contains 2 header rows and 308 lines of data. When this spectrum is loaded into Athena, it consists of only 186 instead of 308 datapoints (see information on spectrum “original_format,.txt” in Athena project file “test_bug_data_import_in_keV.prj”). The problem also persisted when I reduced the input file to only two columns, energy and fluorescence data, and seemed not related to file size. The problem occurs on various computers all running with the latest version of Athena. Interestingly, the problem does not occur if the energy in the original file is given in eV instead of keV. From the original file, I created an input file “test_energy_in_keV_eV.txt” in which columns 1 and 4 contain the energy in keV and columns 2 and 5 the energy in eV. When I import the spectrum using any of the columns with energy in eV, the spectrum is loaded correctly and consist of 308 datapoints. If I use any of the two columns with energy in keV, the imported spectrum again contains only 186 datapoints. Comparing the mue output files of the spectra read in eV and keV (mue files attached), one can see that incomplete data import starts at 5703 eV, i.e., where the step size in the scan was changed from 2 eV to 0.5 eV. Notably, if I select column 5 containing the energy in eV, but tell Athena that the energy is in keV and needs to be converted to eV, Athena loads all 308 datapoints (although with obviously wrong energy scale). This might suggest that the problem is related to the absolute difference in energy between datapoints rather than to the conversion from keV to eV. I tested also other data collected at the Mn K and Tl L3 edges and the problem is the same. For the moment, the easiest work-around may be to reprocess all input files by adding a column with energy in eV. If an easy fix could be found for correct data import in Athena, however, this would be helpful. Best regards, Andreas °°° °°° °°° °°° °°° °°° °°° °°° °°° °°° °°° °°° °°° °°° °°° °°° °°° °°° °°° °°° °°° Andreas Voegelin, PhD Eawag - Swiss Federal Institute of Aquatic Science and Technology Ueberlandstrasse 133, CH-8600 Duebendorf, Switzerland Tel: +41 58 765 54 70 Fax: +41 58 765 52 10 mailto:andreas.voegelin@eawag.ch http://www.eawag.ch/~voegelan

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the meaing of "beta=125.264" in path interpretation
by woschangqiang＠126.com 19 Oct '18

19 Oct '18

Dear, Firstly, i'm very grateful for the useful responses from Bruce Ravel and Matt Newville on my previous question. Now, I have another question about path. The screenshot below is the interpretation of a path in α-Fe. I was wondering what does "beta" means. Is that scattering angle? I tentatively construct a triangle according to the rleg values, and find that the three angles are consistent with the beta values. What does this mean? I searched the Artemis user guild and the mailing list, but could not find the answers. Do you have any ideas? Thanks in advance Qiang Chang Institute of Coal Chemistry, CAS Leyuan South II Street 1, Yanqi Development Zone Huairou District, Beijing, POB. 101407 P.R. China

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Re: [Ifeffit] Ifeffit Digest, Vol 188, Issue 14
by Joanna Kowalska 19 Oct '18

19 Oct '18

>From Ben I will send On 19 Oct 2018 16:25, <ifeffit-request(a)millenia.cars.aps.anl.gov> wrote: Send Ifeffit mailing list submissions to ifeffit(a)millenia.cars.aps.anl.gov To subscribe or unsubscribe via the World Wide Web, visit http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit or, via email, send a message with subject or body 'help' to ifeffit-request(a)millenia.cars.aps.anl.gov You can reach the person managing the list at ifeffit-owner(a)millenia.cars.aps.anl.gov When replying, please edit your Subject line so it is more specific than "Re: Contents of Ifeffit digest..." Today's Topics: 1. the meaing of "beta=125.264" in path interpretation (woschangqiang(a)126.com) ---------------------------------------------------------------------- Message: 1 Date: Fri, 19 Oct 2018 22:22:30 +0800 From: "woschangqiang(a)126.com" <woschangqiang(a)126.com> To: ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> Subject: [Ifeffit] the meaing of "beta=125.264" in path interpretation Message-ID: <201810192222293624981(a)126.com> Content-Type: text/plain; charset="gb2312" Dear, Firstly, i'm very grateful for the useful responses from Bruce Ravel and Matt Newville on my previous question. Now, I have another question about path. The screenshot below is the interpretation of a path in ?-Fe. I was wondering what does "beta" means. Is that scattering angle? I tentatively construct a triangle according to the rleg values, and find that the three angles are consistent with the beta values. What does this mean? I searched the Artemis user guild and the mailing list, but could not find the answers. Do you have any ideas? Thanks in advance Qiang Chang Institute of Coal Chemistry, CAS Leyuan South II Street 1, Yanqi Development Zone Huairou District, Beijing, POB. 101407 P.R. China

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Athena problem
by Elien Lemmens 18 Oct '18

18 Oct '18

Dear, I was trying to do some linear combination fitting using Athena software. Although the box "All weight between 0 and 1" is ticked I get negative weight results. I have read the online Athena's User's Guide, but I did not find what the issue can be. Do you have any ideas? Below you can find some print screens of my actions. I also get an "error" (print screen 2), which I don't understand. Thanks in advance Elien [cid:image001.jpg@01D46703.6DC31010] [cid:image002.png@01D46703.6DC31010] [cid:image003.png@01D46703.6DC31010]

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difference of feff interpretation generated by different version of artemis
by woschangqiang＠126.com 17 Oct '18

17 Oct '18

Hello, everyone. I recently ran into an issue in using Artemis software. I used two versions of Artemis (Artemis 0.8.012 and Demeter 0.9.25) to generate the paths from the same input file (FeS2.inp), but there is big difference between the two path results. e.g. 1, the path4 and path6 generated in Demeter 0.9.25 are not generated in Artemis 0.8.012, though they have a very low applitude. e.g. 2, the path7 in Demeter 0.9.25 is likely identical to path5 in Artemis 0.8.012 judging from the degenracy, reff, and amplitude, but their scattering name are different: (+)-S1-S2-(+) in Demeter 0.9.25 and (+)-S2-S1-(+) in Artemis 0.8.012. In my opinion, the scattring sequence of photoelectron in multiple scattering affect the paramters of paths. Why do these two paths have different scattering sequence? Thanks very much for your help. Qiang Chang Institute of Coal Chemistry, CAS Leyuan South II Street 1, Yanqi Development Zone Huairou District, Beijing, POB. 101407 P.R. China Email: woschangqiang(a)163.com

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