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

White line position shift
by Otal Eugenio 26 Apr '23

26 Apr '23

Hi all, I am dealing with in-situ battery measurements. While I am changing the voltage, the white line of TM is changing its position and intensity. The change in intensity can be related to the order as pointed out here: https://pubs.acs.org/doi/10.1021/acsami.0c13161 But what about energy shifts when there is no change in the oxidation state? Any reference where to dig? Best regards. (^ㅇᆽㅇ^)(=˃ᆺ˂=)(=🝦 ༝ 🝦=) Eugenio H. OTAL Assistant Professor Dept. of Materials Chemistry Shinshu University 4-17-1 Wakasato, Nagano 380-8553, JAPAN eugenio_otal(a)shinshu-u.ac.jp https://sites.google.com/view/zettsu-laboratory/news-updates

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(no subject)
by Jyoti Pandey 25 Apr '23

25 Apr '23

Hello everyone, I have a cluster of 13 Rh atoms above the graphene sheet. The first coordination number that I am getting is around 1.65 (which is obtained by choosing a Rh-C) path. I am curious to know whether this value is the "exact" or the "average" coordination number w.r.t all the Rh atoms. Thanks With Best Regards Dr. Jyoti Pandey, Ph.D. Postdoctoral Researcher Department of Physics Central Michigan University, MI, USA Mobile No. +1-928-265-0599 .....................................

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XAS Data pre-processing
by Kumar Jena 23 Apr '23

23 Apr '23

Hi Ifeffit community, I am Kumar Jena, a PhD student at the University of Auckland. I have recently collected XAS data from amorphous anatase samples. I have read and seen many resources on performing data preprocessing, such as corrections, energy calibrations, etc. However, my question is, is there a specific order for doing so, or does it vary from data set to data sets? The order in which I have done it is as follows: (I have used Athena) - Import > Align data sets > Choose E0 and apply for all the scans > Merge them > Deglith the merged data > Rebin > Normalize Please advise if it's the right way to start. I appreciate your time and help. Kind regards, Kumar -- [image: University of Auckland (UOA) - WEGO-ITN] *Kumar Debajyoti Jena* *M.Tech (IIT Kanpur)* *Ph.D. Student* Department of Chemical and Materials Engineering Faculty of Engineering The University of Auckland Mob: *(+64) 225155447* *THERE IS NO PLAN*ET *B*. Please think of the environment before you print this email.

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SO2 for samples with non-planar geometry
by Joel Brugger 22 Apr '23

22 Apr '23

Dear list, We are trying to fit EXAFS from data collected on solutions within a capillary. The capillary has OD 1mm, ID 0.8mm, and was placed horizontally. The beam is 1x2 mm (VxH). Fitting the copper reference foil, we get the expected SO2 value of ~0.7. However, the solution containing the Cu(II) aqua ion gives a coordination of 2, instead of the expected 5-6. So our SO2 for this solution is apparently ~0.25. I couldn’t find a discussion of the effect of geometry (in our case cylindrical rather than planar) on SO2. Is it possible that the low SO2 is a result of the odd geometry? Confused as ever, JOEL Joël Brugger Professor of Synchrotron Geosciences Monash University School of Earth, Atmosphere and Environment Room 257A, Level 2, 9 Rainforest Walk <x-apple-data-detectors://2> Clayton, Victoria 3800 <x-apple-data-detectors://2> Australia <x-apple-data-detectors://2> T: +61 3 9905 4898 <tel:+61%203%209902%209095> E: Joel.Brugger(a)monash.edu <mailto:Andrew.Mackintosh@monash.edu> Twitter: @JoelBrugger

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Argument "h_rmax = 4" isn't numeric in array or hash
by Ryan Parmenter 15 Apr '23

15 Apr '23

Hi all, I have been using the Demeter package for a year now and have recently been experiencing an issue when importing data. The following message pops up when importing data into Athena: 10:23:55: Argument "h_rmax = 4" isn't numeric in array or hash lookup at AppData/Roaming/DemeterPerl/perl/site/lib/Demeter/StrTypes.pm line 139. Line 139 contains: coerce Window, from Str, via { ($_ =~ m{[0-5]}) ? $window_list[$_] : $_ }; This usually pertains to line 139, but the following errors appear after the data import window is closed. 10:23:58: Argument "h_rmax = 4" isn't numeric in array or hash lookup at AppData/Roaming/DemeterPerl/perl/site/lib/Demeter/StrTypes.pm line 139, <F> line 19. 10:23:58: Argument "h_rmax = 4" isn't numeric in array or hash lookup at AppData/Roaming/DemeterPerl/perl/site/lib/Demeter/StrTypes.pm line 139, <F> line 27. 10:23:58: Argument "h_rmax = 4" isn't numeric in array or hash lookup at AppData/Roaming/DemeterPerl/perl/site/lib/Demeter/StrTypes.pm line 139, <F> line 35. 10:23:58: Argument "h_rmax = 4" isn't numeric in array or hash lookup at AppData/Roaming/DemeterPerl/perl/site/lib/Demeter/StrTypes.pm line 139, <F> line 43. 10:23:58: Argument "h_rmax = 4" isn't numeric in array or hash lookup at AppData/Roaming/DemeterPerl/perl/site/lib/Demeter/StrTypes.pm line 139, <F> line 51. 10:23:58: Argument "h_rmax = 4" isn't numeric in array or hash lookup at AppData/Roaming/DemeterPerl/perl/site/lib/Demeter/StrTypes.pm line 139, <F> line 59. 10:23:58: Argument "h_rmax = 4" isn't numeric in array or hash lookup at AppData/Roaming/DemeterPerl/perl/site/lib/Demeter/StrTypes.pm line 139, <F> line 67. The programme still runs; however, this pop-up is becoming slightly frustrating, given the amount of data I have. I have tried to use an older version, but the issue persists. This occurs with new and old data files, which were fine in the past. Do you have any ideas on how I can resolve this? I appreciate any help you can give me.

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Re: [Ifeffit] Ifeffit Digest, Vol 242, Issue 9
by Jyoti Pandey 14 Apr '23

14 Apr '23

Thank you so much for the information. With Best Regards Dr. Jyoti Pandey, Ph.D. Postdoctoral Researcher Department of Physics Central Michigan University, MI, USA Mobile No. +91-9555347259 ..................................... On Thu, Apr 13, 2023 at 4:31 PM <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. Re: Scattering paths in Artemis (Matt Newville) > 2. Re: Stand Alone Atoms (Matt Newville) > 3. Re: Issue with Larch interacting with other software > (Matt Newville) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Thu, 13 Apr 2023 12:57:16 -0500 > From: Matt Newville <newville(a)cars.uchicago.edu> > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Subject: Re: [Ifeffit] Scattering paths in Artemis > Message-ID: > < > CA+7ESbriDraZ4TvE7afH_gFj_Aa9R_Hyw64d9WY+0j22wa4v2Q(a)mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Hi Jyoti, > > The scattering paths are held in the "feffNNNN.dat" files, and do not > necessarily need the feff.inp file that was used to generate them. It is > fine to move those around, rename them, etc. That just means that you are > then taking charge of managing and organizing them instead of letting > Artemis (or, say XAS Viewer) do that for you. > > You can definitely use different scattering paths from multiple > calculations, including those done elsewhere. > > > On Thu, Apr 13, 2023 at 10:30?AM Jyoti Pandey <jyotipandey51092(a)gmail.com> > wrote: > > > Hello everyone, > > > > I have a question regarding the scattering paths. > > Can we manually feed the scattering paths in artemis or it will only read > > from the feff input file. > > > > Thank you. > > > > > > > > With Best Regards > > > > Dr. Jyoti Pandey, Ph.D. > > Postdoctoral Researcher > > Department of Physics > > Central Michigan University, MI, USA > > Mobile No. +1-9282650599 > > ..................................... > > > > _______________________________________________ > > Ifeffit mailing list > > Ifeffit(a)millenia.cars.aps.anl.gov > > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > > Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit > > > > > -- > --Matt Newville <newville at cars.uchicago.edu> 630-327-7411 >

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Issue with Larch interacting with other software
by Luke Townsend 13 Apr '23

13 Apr '23

Hi All, Apologies if this has been brought up previously but I wanted to see if anyone else has had some issues with other software installed on the computer interacting with Larch (particularly XAS Viewer) and resulting in Larch no longer functioning. A couple of colleagues/students have been running into this issue with the SEM software AZtec. The error code that has been reported is (I'm not sure how helpful this is): 'Entry Point Not Found - The procedure entry point H5Literate could not be located in the dynamic link library C:\Program Files\Oxford Instruments NanoAnalysis\AZtec\x64\HDF5_hl.dll.' If anyone has any suggestions for resolving this (without having to run two separate computers for each software which is our current work around) it'd be thoroughly appreciated. All the best, Luke -- Dr Luke Townsend | Research Associate | MinSoc Environmental Mineralogy Group Early Career Representative & Newsletter Editor | Department of Materials Science & Engineering | The University of Sheffield | S1 3JD | +44(0)7464724397 | Twitter: @LukeTTownsend *I may sometimes send emails outside of standard office hours as this suits my working habits. Please note I do not expect an out of hours response in return.* *Latest research:* Cr2+ solid solution in UO2 evidenced by advanced spectroscopy ( https://doi.org/10.1038/s42004-022-00784-3) Sulfidation and Reoxidation of U(VI)-Incorporated Goethite: Implications for U Retention during Sub-Surface Redox Cycling ( https://doi.org/10.1021/acs.est.2c05314)

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Stand Alone Atoms
by Yasin Deep 13 Apr '23

13 Apr '23

Dear All, I want to calculate bond lengths of the SrFe2As2 parent compound for E//ab and E//c polarization with stand-alone atoms pack of the Demeter. How can I calculate bond lengths for these two different polarizations? There is a panel for polarization vector I guess that panel I should adjust. I should put (0,0,1) for E//c and E//ab (1,1,0) is this correct? What should I put let's say for 30 degrees of polarization? Thank you in advance, Dr. Yasin HACISALIHOGLU

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Scattering paths in Artemis
by Jyoti Pandey 13 Apr '23

13 Apr '23

Hello everyone, I have a question regarding the scattering paths. Can we manually feed the scattering paths in artemis or it will only read from the feff input file. Thank you. With Best Regards Dr. Jyoti Pandey, Ph.D. Postdoctoral Researcher Department of Physics Central Michigan University, MI, USA Mobile No. +1-9282650599 .....................................

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Exporting XANES data as a .csv file
by Kumar Jena 13 Apr '23

13 Apr '23

Dear, all, I am a new XAS user. I have done preprocessing of my data in Athena and have been trying to export the XANES data as a .csv file. I would like to fit the pre-peak region to pseudo-Voigt line shapes to extract approximate relative intensities of various transitions (A1, A2, A3, and B). Attached is a screenshot from an article for your reference ( https://doi.org/10.1021/jp981644k) Is it possible to do so in Athena? Any help would be appreciated. Kind regards, Kumar [image: image.png] -- [image: University of Auckland (UOA) - WEGO-ITN] *Kumar Debajyoti Jena* *M.Tech (IIT Kanpur)* *Ph.D. Student* Department of Chemical and Materials Engineering Faculty of Engineering The University of Auckland Mob: *(+64) 225155447* *THERE IS NO PLAN*ET *B*. Please think of the environment before you print this email.

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Q2XAFS, Aug 17 and 18, Melbourne, Australia
by Matt Newville 05 Apr '23

05 Apr '23

Hi Folks, As a reminder to all interested, there Q2XAFS meeting will be August 17 and 18, 2023. See the attached flyer for details, and hope to see some of you there. --Matt Newville <newville at cars.uchicago.edu> 630-327-7411

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developer Zoom meeting
by Matt Newville 05 Apr '23

05 Apr '23

Hi Folks, As I mentioned a few weeks ago ( https://millenia.cars.aps.anl.gov/pipermail/ifeffit/2023-March/010594.html) we are trying to start a monthly Zoom meeting to talk about the development of Larch and related tools. The first of these meetings will be this Friday, April 7 at 9 AM Chicago (1400 UTC, I believe). I'm reluctant to publish the Zoom link on this forum, but if anyone is interested, send me a direct email. I know this time is not convenient for many of you. If you would like to participate but cannot make this meeting, please let me know. I think the first order of business will be to work on a better day/time and organization. Thanks, --Matt Newville <newville at cars.uchicago.edu>

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Re: [Ifeffit] Ifeffit Digest, Vol 241, Issue 13
by van der Veer, Siebe 04 Apr '23

04 Apr '23

Dear Matt and Robert, Thanks for the feedback and information. I'll play around with the file and indeed think about what it means for what I'm trying to achieve. Best, Siebe On Fri, Mar 31, 2023 at 7:02 PM <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. Re: Fortran runtime error when running feff on Hydrotalcite > cif (Matt Newville) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Thu, 30 Mar 2023 14:50:26 -0500 > From: Matt Newville <newville(a)cars.uchicago.edu> > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Subject: Re: [Ifeffit] Fortran runtime error when running feff on > Hydrotalcite cif > Message-ID: > < > CA+7ESbr_33qqQo4midvNcO3rQdrCu00KB9nNGY6WyeZhsc-NpQ(a)mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Hi Siebe, > > Sorry for the trouble. I agree with Robert's suggestion to check whether > "Wat" might be causing the problem. > > The CIF Browser and Feff runner in XAS Viewer does actually support > fractional occupancies, by randomly assigning atoms to match the partial > occupancy (but of course, not with great precision -- each X, Y, Z position > has exactly one actual atom of a determinant Z). That allows a lot CIF > files to "just work" that would otherwise need manual intervention. At the > moment (and possibly for the foreseeable future), the CIF Browser does not > support editing the CIF directly, but does support editing the result > Feff.inp file, but one can export a CIF, edit that elsewhere, and then > import it. > > What I see trying to run a calculation from that CIF file is that there are > many oxygen atoms that are too close together. Like Robert suggested, I > suspected these come from the "Wat", but when I removed those and the H > atoms, the prolem still happened. As Robert listed the atomic positions > for this structure, I think it might actually be the "C", "O2", as well as > the "Wat" with the low occupancy of "0.0833" that might be the problem. > > If I remove CO groups and Waters, these to generate the attached CIF (I > changed the ID number) that seems to run, though I don't know if it is then > the structure you actually are trying to model ;). > > --Matt > > > On Thu, Mar 30, 2023 at 6:51?AM van der Veer, Siebe <s.van.der.veer(a)rug.nl > > > wrote: > > > Dear all, > > > > I'm trying to run feff on the Hydrotalcite cif file as can be found in > the > > Larch Am Min CIF browser and I get the following error: > > > > > > *At line 125 of file ff2chi.f (unit = 1, file = 'list.dat')Fortran > runtime > > error: Bad real number in item 2 of list input* > > > > I've been able to gather that this means there is some unreadable input > in > > the file that is been used, but I don't know what file this is so I don't > > know what the actual bad input is and what has caused it. > > > > Any help is greatly appreciated! > > > > Kind regards, > > > > > > -- > > *Siebe van der Veer* | *PhD student* > > Nanostructures of Functional Oxides | Zernike Institute for Advanced > > Materials > > University of Groningen | Nijenborgh 4, 9747 AG Groningen | The > Netherlands > > Email: s.van.der.veer(a)rug.nl | > > _______________________________________________ > > Ifeffit mailing list > > Ifeffit(a)millenia.cars.aps.anl.gov > > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > > Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit > > > > > -- > --Matt Newville <newville at cars.uchicago.edu> 630-327-7411 >

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Save the date: XAFS short course at BNL and EXAFS-50 symposium
by Anatoly Frenkel 31 Mar '23

31 Mar '23

Dear subscribers, Please save the date for the two back-to-back, *in-person*, events: EXAFS-50 symposium (Oct. 30-31) and annual EXAFS short course (Nov. 1-3, 2023), both to be run at Brookhaven National Laboratory. While the usual format of our short courses is Wednesday through Friday, this year we will mark the 50th anniversary of discovery of EXAFS by organizing a two-day symposium on Monday-Tuesday to celebrate it. The short course participants will benefit from attending the symposium as well because they will be able to learn from, and interact with, leading experts in the field, credited for developing the foundations of the EXAFS experiments, theory, data analysis and modeling. Brookhaven shares with other synchrotron facilities good memories of developing new techniques and applications of EXAFS, and other labs, as well as the International X-ray Absorption Society (IXAS), are planning their own efforts to commemorate the 50th anniversary in the coming years. Regarding the short course: following up on the feedback we received after the 2022 course, we are planning to teach advanced topics in 2023. They will include but not limited to: Reverse Monte Carlo EXAFS, Molecular Dynamics EXAFS, Machine Learning EXAFS, MCR-ALS and others. More information will soon appear on the web site of the Synchrotron Catalysis Consortium that co-sponsors the short course. The other sponsors are National Laboratory and the Users Executive Committee at the National Synchrotron Light Source-II (to be confirmed). We are grateful to BNL and Stony Brook University, as well as NSLS-II UEC (to be confirmed) for the support of the EXAFS-50 symposium that will enable participants to attend it registration fee-free. Stay tuned for further updates. Anatoly ------------------------------------------------------------------- Anatoly I. Frenkel Professor Department of Materials Science and Chemical Engineering (primary appointment) Department of Chemistry (affiliate appointment) Stony Brook University Stony Brook, NY 11794 Email: anatoly.frenkel(a)stonybrook.edu <https://mail.bnl.gov/OWA/redir.aspx?C=F6wCGt4adziN6IvpdRQ-rWdgy3Oaoif_x-0yb…> http://you.stonybrook.edu/frenkel Co-Director and Spokesperson, Synchrotron Catalysis Consortium (SCC) at BNL http://you.stonybrook.edu/scc2 Joint Appointment: Senior Chemist Chemistry Division, Brookhaven National Laboratory Upton, NY 11973. Ph: 631-344-3013. Group: 631-344-3494 Email: frenkel(a)bnl.gov https://www.bnl.gov/staff/frenkel -------------------------------------------------------------------

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Fortran runtime error when running feff on Hydrotalcite cif
by van der Veer, Siebe 30 Mar '23

30 Mar '23

Dear all, I'm trying to run feff on the Hydrotalcite cif file as can be found in the Larch Am Min CIF browser and I get the following error: *At line 125 of file ff2chi.f (unit = 1, file = 'list.dat')Fortran runtime error: Bad real number in item 2 of list input* I've been able to gather that this means there is some unreadable input in the file that is been used, but I don't know what file this is so I don't know what the actual bad input is and what has caused it. Any help is greatly appreciated! Kind regards, -- *Siebe van der Veer* | *PhD student* Nanostructures of Functional Oxides | Zernike Institute for Advanced Materials University of Groningen | Nijenborgh 4, 9747 AG Groningen | The Netherlands Email: s.van.der.veer(a)rug.nl |

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Problem with cif file in larch
by Otal Eugenio 25 Mar '23

25 Mar '23

Hi all, In November I was generating the feff-path in Larch using the .cif file I attached. Now I am generating additional paths from another absorbing atom and I am getting the error message "Error opening .cif file" using the same .cif file. Any ideas? Best regards. (^ㅇᆽㅇ^)(=˃ᆺ˂=)(=🝦 ༝ 🝦=) Eugenio H. OTAL Assistant Professor Dept. of Materials Chemistry Shinshu University 4-17-1 Wakasato, Nagano 380-8553, JAPAN eugenio_otal(a)shinshu-u.ac.jp https://sites.google.com/view/zettsu-laboratory/news-updates

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monthly xraylarch developer zoom meeting
by Matt Newville 17 Mar '23

17 Mar '23

Hi All, A few of us would like to start having regular (or somewhat regular) Zoom meetings to discuss planning and development goals for the xraylarch project. We would like to eventually settle on a stable-ish time for the monthly meeting. A doodle poll for the time of the initial meeting is at: https://doodle.com/meeting/participate/id/e99lKPze I will send out an announcement by March 27th of when the first meeting will be. There are many potential topics to discuss. A few that are on my mind as topics for the next months/year might include: a) supporting (and perhaps working on design) of an XAS schema for NeXuS/HDF5 b) better support for using xraylarch from Jupyter, especially plotting routines. c) creating inputs, launching, and reading of outputs for XANES calculations with Feff and/or FDMNES. d) MCR-ALS or related additional linear algebra methods. e) improvement to XRF / XRF mapping schemas, formats, and analysis. These discussions will sort of focus on what these codes and programs should do, so anyone interested in working with Larch from Python or other tools is definitely most welcome. Having input from knowledgeable "power users" or experts in the field would be great. I think we don't want this to be a support forum, but if people would also like to see "virtual office hours" (say, 1 hour per month for support questions), please let me know. Thanks, --Matt Newville <newville at cars.uchicago.edu> 630-327-7411

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Looking for candidates for a PhD Thesis on the application of XAS to radioecology at the University of Nice (France)
by Lorenzo Stievano 16 Mar '23

16 Mar '23

Hi everybody, my colleague Christophe Den Auwer from the university of Nice is currently looking for candidates for a PhD Thesis on the application of XAS to radioecology. If anybody is interested, please do not hesitate to contact him. A description of the PhD project (in French and English) is joined. Have a nice day, Lorenzo Lorenzo STIEVANO Professeur Tél : +33 (0)4 48 79 21 00 <tel:+33 (0)4 48 79 21 00> Lorenzo.Stievano(a)umontpellier.fr <http://www.umontpellier.fr/> <http://www.umontpellier.fr> Institut Charles Gerhardt Montpellier UMR 5253 CNRS-UM-ENSCM D4 - Pôle Chimie Balard Recherche - 1919, route de Mende 34293 Montpellier cedex 5 - France www.icgm.fr <http://www.aime.icgm.fr> www.umontpellier.fr <http://www.umontpellier.fr>

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Re: [Ifeffit] Looking for XANES Cr(II) carbide standard (Anna Wade)
by Paktunc, Dogan 03 Mar '23

03 Mar '23

Please check Ifeffit archives. I'd posted a spectrum of Cr3C2 several months ago. Dogan Dogan Paktunc, PhD Senior Research Scientist - CanmetMINING Natural Resources Canada / Government of Canada 555 Booth Street Ottawa, Ontario, K1A 0G1 Canada Chercheur principal - MINESCanmet Ressources naturelles Canada / Gouvernement du Canada 555 Rue, rue Booth Ottawa, Ontario, K1A 0G1 Canada Cell: (343) 543-9864 dogan.paktunc(a)nrcan-rncan.gc.ca -----Original Message----- From: Ifeffit <ifeffit-bounces(a)millenia.cars.aps.anl.gov> On Behalf Of ifeffit-request(a)millenia.cars.aps.anl.gov Sent: Thursday, March 2, 2023 8:43 AM To: ifeffit(a)millenia.cars.aps.anl.gov Subject: Ifeffit Digest, Vol 241, Issue 5 ***Caution - email originated from outside of NRCan. Read the warning below / Attention- Ce courriel provient de l'extérieur des RNCan. Voir la mise en garde ci-dessous*** Send Ifeffit mailing list submissions to ifeffit(a)millenia.cars.aps.anl.gov To subscribe or unsubscribe via the World Wide Web, visit https://can01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fmillenia.c… 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. Looking for XANES Cr(II) carbide standard (Anna Wade) 2. Re: [External] Re: XAS viewer unit detection during data reading (Edmund Welter) ---------------------------------------------------------------------- Message: 1 Date: Wed, 1 Mar 2023 16:33:32 -0500 From: Anna Wade <awade91(a)gmail.com> To: ifeffit(a)millenia.cars.aps.anl.gov Subject: [Ifeffit] Looking for XANES Cr(II) carbide standard Message-ID: <CAL9RWR4oO_+1yQbUDtBZYjpbTX4En9t+FeNr2rXq3m-jdXA8Xw(a)mail.gmail.com> Content-Type: text/plain; charset="utf-8" Good afternoon, Does anyone have a Cr2C3 standard scan they could share? I'm looking at stainless steel powder and know that Cr carbide can be used as an additive to combat corrosion. Thanks! Anna Wade

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XAS viewer unit detection during data reading
by van der Veer, Siebe 02 Mar '23

02 Mar '23

Dear all, I am not sure if this mailing list is the correct medium for this question. Apologies, if not. I am looking to import files in XAS viewer, which worked fine in ATHENA, but in XAS viewer the correct units of the data are not detected and I cannot manually change them. I can get a plot of the data, but the data is not recognized by the software as XAS data, i.e. a lot of plotting/conversion options do not show. I hope the following screenshots provide sufficient information to illustrate my issue. Reading in a .dat file of fluorescence data. I can't change the units in the marked area. [image: image.png] The data can be read into the XAS viewer, but I don't have the regular plotting options in these dropdown menus. [image: image.png] Any advice would be much appreciated. Kind regards, -- *Siebe van der Veer* | *PhD student* Nanostructures of Functional Oxides | Zernike Institute for Advanced Materials University of Groningen | Nijenborgh 4, 9747 AG Groningen | The Netherlands Email: s.van.der.veer(a)rug.nl |

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Looking for XANES Cr(II) carbide standard
by Anna Wade 01 Mar '23

01 Mar '23

Good afternoon, Does anyone have a Cr2C3 standard scan they could share? I'm looking at stainless steel powder and know that Cr carbide can be used as an additive to combat corrosion. Thanks! Anna Wade

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Re: [Ifeffit] Ifeffit Digest, Vol 240, Issue 14
by van der Veer, Siebe 28 Feb '23

28 Feb '23

Dear Edmund, Thank you for the prompt reply. That did work. Cheers, Siebe On Tue, Feb 28, 2023 at 1:39 PM <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. Re: XAS viewer unit detection during data reading (Welter, Edmund) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Tue, 28 Feb 2023 13:37:03 +0100 (CET) > From: "Welter, Edmund" <edmund.welter(a)desy.de> > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Subject: Re: [Ifeffit] XAS viewer unit detection during data reading > Message-ID: > <1505460518.63098920.1677587823196.JavaMail.zimbra(a)desy.de> > Content-Type: text/plain; charset="utf-8" > > Dear Siebe, > > did you try to change the data type from "raw" to XAS. If you click on the > small arrow on the right you should have the choice between xas and raw. On > my computer that works and after that I can choose the unit for the X-axis. > For some reason "raw" seems to be the preset choice. Maybe Matt could > change that, I fell into this trap several times. > > Cheers, > Edmund > > > From: "van der Veer, Siebe" <s.van.der.veer(a)rug.nl> > To: "XAFS Analysis using Ifeffit" <ifeffit(a)millenia.cars.aps.anl.gov> > Sent: Tuesday, 28 February, 2023 13:16:18 > Subject: [Ifeffit] XAS viewer unit detection during data reading > > Dear all, > I am not sure if this mailing list is the correct medium for this > question. Apologies, if not. > > I am looking to import files in XAS viewer, which worked fine in ATHENA, > but in XAS viewer the correct units of the data are not detected and I > cannot manually change them. I can get a plot of the data, but the data is > not recognized by the software as XAS data, i.e. a lot of > plotting/conversion options do not show. > > I hope the following screenshots provide sufficient information to > illustrate my issue. > > Reading in a .dat file of fluorescence data. I can't change the units in > the marked area. > > > > The data can be read into the XAS viewer, but I don't have the regular > plotting options in these dropdown menus. > > > > Any advice would be much appreciated. > > Kind regards, > > > -- > Siebe van der Veer | PhD student > Nanostructures of Functional Oxides | Zernike Institute for Advanced > Materials > University of Groningen | Nijenborgh 4, 9747 AG Groningen | The > Netherlands > Email: [ mailto:s.van.der.veer@rug.nl | s.van.der.veer(a)rug.nl ] | > > _______________________________________________ > Ifeffit mailing list > Ifeffit(a)millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit >

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Dumb question
by Roberta Candela 17 Feb '23

17 Feb '23

Hi all, I am attempting to graph a simple plot of intensity vs time for some supplemental info on a paper (from XAFS data from beamtime). I thought it should be simple enough since I can export I0 and If from Athena and I know the run time and time per data point but I can’t get anything that looks remotely like the logarithmic graph it should be. Am I missing some big fundamental point for why this isn’t possible? My apologies if this is way too vague!/I feel like I’m missing something super obvious Thank you for your time!Sincerely -B Sent from Yahoo Mail for iPhone

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Error importing CIF files using Larch/ XAS Viewer
by Jack Geary 15 Feb '23

15 Feb '23

Hello, I have encountered an issue recently where any CIF file I attempt to open in XAS Viewer for Feff calculations returns an error that the file cannot be imported. This occurs with any CIF I have tried (all downloaded from CCDC). Is there a workaround for this? Thanks ---- Jack Geary Pronouns: he/him PhD Candidate, Xiao Group <https://xiaolab.org/> University of Washington

2 1

Y2O3 E0
by Otal Eugenio 15 Feb '23

15 Feb '23

Hi all, I am aligning in energy Y substituted sample but using Zr foil as a reference, no Y metal is available at the BL. Does anyone have well-calibrated in-energy Y2O3 spectra? Best regards. (^ㅇᆽㅇ^)(=˃ᆺ˂=)(=🝦 ༝ 🝦=) Eugenio H. OTAL Assistant Professor Dept. of Materials Chemistry Shinshu University 4-17-1 Wakasato, Nagano 380-8553, JAPAN eugenio_otal(a)shinshu-u.ac.jp https://sites.google.com/view/zettsu-laboratory/news-updates

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