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

Literature question---FEFF-based wavelet
by Xinyu Luo 29 Jun '22

29 Jun '22

Hi everyone, I'm a graduate student interested in using wt-EXAFS to analyze LDH compounds. I've surfed the ESRF website, tried Continuous Cauchy and Morlet as mother wavelets, and am aware of their limitations. I'm inspired by previous work by Funke et al. [J. Synchrotron Radiat. 2007, 14 (5), 426–432.], that customizing the mother wavelet can strengthen the sensitivity to the path of interest. I have some questions as follows. 1)Can the FEFF-Morlet wavelet be manipulated through parameters like the Morlet or Cauchy wavelet to reach the desired Heisenberg box? 2)How to practically execute the as-mentioned four steps to construct the FEFF-Morlet wavelet? Could you suggest some software toolkit to start, perhaps Matlab? 3)I'm also curious about the 2D contour generated by FEFF-Morlet which didn't show up in the paper. Will the overview wt figure gain better general resolution simply by choosing an appropriate mother wavelet? Regards Xinyu

1 0

data plotting
by Ofierska Weronika Lucja 28 Jun '22

28 Jun '22

Dear all, I am a new user of Athena and encountered some issues with data plotting. While plotting the uXAS data for Fe K pre-edge the quality of plotting is somehow less sharp compared to the actual data I plotted using other graphical tool (see below) [cid:4465cab9-2ae8-49e7-8253-e54ac3d22bb7] vs what I get from Athena [cid:4db817c1-78d0-4ac8-b094-12d37d055466] As you can see the resolution of the pre-edge in Athena is so poor I cannot resolve the Fe2+/Fe3+ ratio as the peak for Fe3+ is not visible. (I plotted Bruce's data from lepidocrocite to see if it's a common problem and it seems that his data look much better than mine). During my time on synchrotron we actually spent a lot of time to resolve best resolution on the pre edge, so it's not a acquisition problem. Does anyone have any idea how to fix this? I am attaching the project file and txt file (plot FluoRT2 column) with the original data. Thank you for your help, Weronika Ofierska

5 4

new opening for high resolution X-ray spectroscopic studies of spent nuclear fuel
by Vitova, Tonya (INE) 15 Jun '22

15 Jun '22

Dear all, Please see this new job opportunity: https://www.pse.kit.edu/english/karriere/joboffer.php?id=155626 I hope that many of you will apply! Best regards, Tonya -----Ursprüngliche Nachricht----- Von: Ifeffit <ifeffit-bounces(a)millenia.cars.aps.anl.gov> Im Auftrag von ifeffit-request(a)millenia.cars.aps.anl.gov Gesendet: Dienstag, 31. Mai 2022 19:00 An: ifeffit(a)millenia.cars.aps.anl.gov Betreff: Ifeffit Digest, Vol 231, Issue 22 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: Larch 0.9.61 and 60 (Matt Newville) ---------------------------------------------------------------------- Message: 1 Date: Tue, 31 May 2022 07:10:28 -0500 From: Matt Newville <newville(a)cars.uchicago.edu> To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> Subject: Re: [Ifeffit] Larch 0.9.61 and 60 Message-ID: <CA+7ESbpx-dFvXkNkL0EFXPPxsi8d3oO4vO3T3xTWeVKYNKXNzA(a)mail.gmail.com> Content-Type: text/plain; charset="utf-8" Hi Kathy, Thanks and sorry for the trouble. I think I can reproduce this: changing the definitions of Path Parameters is being ignored. I have a theory of what is going wrong, but I'll have to investigate this a bit... On Tue, May 31, 2022 at 6:12 AM Kathy Dardenne <kathy.dardenne(a)kit.edu> wrote: > Hello, > > > > I was trying to use Larch 0.9.59 to fit EXAFS Data. There was no > possibility to save work in progress but it was possible to do fit, > change name of the variable used and define the expression for > amplitude (default defined as ?n*s02? in Larch where n is taken from the feff calculation). > > I have 6 slightly different Cf-O distances in my model structure and > took only one path, changing the amplitude definition ?1.0 * s02? by ?NO * s02? > . this worked perfectly. > > > > However in Larch 60 and 61 where, thanks a lot!!!, we can now save our > work, it is not possible any more to change anything in the path > parameter (neither name or expression). The added variable is not any > more varied and not taken into account. Independently of the amplitude > definition s02 get the same value as default definition and new > variables stay by start value having no influence on the fit. > > > > I join some screenshot as well ?Path parameters? and ?Fit script?. > Looking at the Path parameter I saw that the amplitude is still by > default definition so no wonder that it acts without taking into account changes. > This is the same for name changes. > > > > Am I the only one having trouble now? I worked till now with artemis, > ifeffit and previously feffit soI do not have a big experience with Larch. > The old feffit based versions stop all by Pu (Z=94) and I need Z=98 so > I changed to Larch but need to get used to. > > I am using Larch in anaconda3 on a Win10 Computer. > > > > Thanks a lot for your help. > > > > Kind regards > > > > Kathy > _______________________________________________ > 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

1 0

Larch 0.9.61 and 60
by Kathy Dardenne 31 May '22

31 May '22

Hello, I was trying to use Larch 0.9.59 to fit EXAFS Data. There was no possibility to save work in progress but it was possible to do fit, change name of the variable used and define the expression for amplitude (default defined as "n*s02" in Larch where n is taken from the feff calculation). I have 6 slightly different Cf-O distances in my model structure and took only one path, changing the amplitude definition "1.0 * s02" by "NO * s02" . this worked perfectly. However in Larch 60 and 61 where, thanks a lot!!!, we can now save our work, it is not possible any more to change anything in the path parameter (neither name or expression). The added variable is not any more varied and not taken into account. Independently of the amplitude definition s02 get the same value as default definition and new variables stay by start value having no influence on the fit. I join some screenshot as well "Path parameters" and "Fit script". Looking at the Path parameter I saw that the amplitude is still by default definition so no wonder that it acts without taking into account changes. This is the same for name changes. Am I the only one having trouble now? I worked till now with artemis, ifeffit and previously feffit soI do not have a big experience with Larch. The old feffit based versions stop all by Pu (Z=94) and I need Z=98 so I changed to Larch but need to get used to. I am using Larch in anaconda3 on a Win10 Computer. Thanks a lot for your help. Kind regards Kathy

2 1

PostDoc position at BM23/ID24 beamlines of ESRF
by Kirill LOMACHENKO 30 May '22

30 May '22

Dear all, we are looking for an outstanding postdoc to do research in chemistry at BM23 and ID24 XAS beamlines of the ESRF. The prioritized fields are catalysis and electrochemistry. We expect a postdoc to run their own research exploiting their collaboration network. The ideal candidate would be a link between our cutting-edge XAS facilities and leading academic groups in the field. More details and the Apply button are here: https://esrf.gestmax.eu/1592/1/post-doc-id24-bm23/en_US Thank you for spreading the news! All the best, Kirill Lomachenko -- Dr. Kirill A. Lomachenko Scientist at BM23/ID24 beamlines European Synchrotron Radiation Facility 71 avenue des Martyrs CS 40220 38043 Grenoble Cedex 9, France Tel: +33 438 88 19 14 www.esrf.eu

1 0

Larch 0.9.61
by Matt Newville 27 May '22

27 May '22

Hi Folks, It's only been a few days, but there were some fairly important bugs and misfeatures found with Larch 0.9.60. Rather than wait, these have mostly been fixed (details at https://github.com/xraypy/xraylarch/releases/tag/0.9.61) You can either update the code yourself with `pip install --upgrade xraylarch`, with the binary installer, or by allowing XAS Viewer to run its updater. Bug reports, comments, and suggestions are always welcome. --Matt

1 0

Larch 0.9.60
by Matt Newville 23 May '22

23 May '22

Hi Folks, Larch version 0.9.60 has been released. It should now be installed by default using all installation mechanisms, and you should see a notice to update, perhaps the next time you run XAS Viewer. There are several bug fixes and feature improvements in XAS Viewer. This version also adds some important new features to XAS Viewer and Larch. These are described in a bit more detail at https://github.com/xraypy/xraylarch/releases/tag/0.9.60 Briefly, the new features for XAS Viewer are: 1. Each data "Group" has a processing Journal, with a time-stamped history of processing events. This will document the main processing steps. 2. Many preferences for XAS Viewer can now be set program-wide and saved for future sessions. Copying processing parameters between groups now works better. 3. A Session or Project file can now be saved at any time. This will contain all the arrays for a Group and also include fitting models and per-group fit histories for Pre-edge Peaks, Linear-Combination analyses, Feff-fitting (including Feff Paths), and so on. These Session files can be read back in and fit models and histories are restored in XAS Viewer. That is, these files are intended to be suitable for exchanging by email and archiving, etc. Session files are also "auto-saved" periodically and can be used to recover the last session on startup. There are several changes here. I'm confident with the basic functionality and have been testing myself on all platforms. But GUI actions are hard to test thoroughly, so it is reasonable to expect some new bugs or misfeatures. With upcoming workshops in July, I expect to need a release focused on bug and feature fixes in about a month. So, I hope you will be able to test and make any suggestions, comments, or error reports. Cheers, --Matt PS: For Python users, all of Python 3.7, 3.8, 3.9, and 3.10 should work, though the main installers are still using either Python 3.8 or Python 3.9.

1 0

Simulated XANES spectra does not match with experimental spectra in the white line region
by Monica Bairagi 23 May '22

23 May '22

Dear IFEFFIT members, Using FEFF10, I am simulating XANES spectra of copper complexes in which aspartic and glutamic acid are primary ligands. The experimental XANES spectra show a broadened peak with two weak humps, in the white line as shown in the accompanying figure. In the simulated spectra I am not getting a broadened white line, it shows a peak-like structure. My question is whether FEFF10 can show in the simulated spectra a broadened white line. As is known the white line structure is due to molecular orbital of 4p orbitals. Does FEFF10 takes into account of the molecular orbital also, if so, then why I am not able to reproduce the white line structure as is obtained in the experimental spectra. Please find attached screenshots of Experimental and theoretical spectra of copper complex (in which asp is ligand). Kind regards. Monica Bairagi, Ph.D. Student, India.

1 0

Save and load XAFS fittings in xas_viewer, Larch
by Liu, Juejing 21 May '22

21 May '22

Hi all, I have another quick question about saving & loading Feff fittings. Let's say I have a good Feff fitting for my XAFS spectrum. How to save my fitting project for the future refinement? I checked the xas_viewer document in the Larch site. It only mentioned how to save a pre-edge peak fitting, and there is no content about saving and loading about Feff fittings. The file bottom at the tool bar of the Feffit Result window seems saves everything (e.g., paths used, fitting parameters, and even fitting plots). But there is no "load" bottom at that window, therefore the saved fittings are not recoverable. Best, Juejing Juejing Liu Guo Group Materials Science and Engineering program Alexandra Navrotsky Institute for Experimental Thermodynamics Washington State University Pullman, WA 99164-4630 Office: Fulmer Hall, Room 630 Phone: 208-206-7304 [cid:image001.png@01D86D1D.2A250CE0]

1 0

Re: [Ifeffit] Using Larch to analyze uranium compounds
by juejing.liu＠gmail.com 21 May '22

21 May '22

Hi All, Thank you for the information. I double-checked my Feff calculation and noticed that I did not change the uranium edge from K (default, but not reasonable for uranium) to L3 (what I used in experiment). After using the correct uranium edge to run the Feff calculation, the fitting result looks good. I previously used Artemis. The Feff function in this software would automatically pick the common edge for the absorbing elements (in my case, L3-edge for uranium or thorium). That makes me ignore the edge box in Larch. Best, Juejing -----Original Message----- From: Ifeffit <ifeffit-bounces(a)millenia.cars.aps.anl.gov> On Behalf Of ifeffit-request(a)millenia.cars.aps.anl.gov Sent: Saturday, May 21, 2022 12:26 PM To: ifeffit(a)millenia.cars.aps.anl.gov Subject: Ifeffit Digest, Vol 231, Issue 14 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: Using Larch to analyze uranium compounds (John J Rehr) ---------------------------------------------------------------------- Message: 1 Date: Sat, 21 May 2022 12:25:21 -0700 From: John J Rehr <jjr(a)uw.edu> To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> Subject: Re: [Ifeffit] Using Larch to analyze uranium compounds Message-ID: <CAMw-=E-W8=7eksBMTkFkftn_8fbLo=RSPpPLBR11r5J0sO+PZw(a)mail.gmail.com> Content-Type: text/plain; charset="utf-8" Hi Juejing, It also wasn't clear to me which edge you were measuring, but U XAFS are interesting. The large size of Uranium atoms typically improves convergence of XAFSs calculations, so FEFF calculations often work well for L-edge XAFS spectra with 17 keV x-rays. On the other hand, K-edge XAFS of U compounds is often not useful due to the large core-hole broadening of U which limits the XAFS to short near neighbor distances, and the large > 100 keV K-edge energy is not available at many synchrotron sources. I'll be interested to hear what source you used to measure the XAFS. Thanks. With best wishes, John On Sat, May 21, 2022 at 10:13 AM Matt Newville <newville(a)cars.uchicago.edu> wrote: > Hi Juejing, > > Sorry for the trouble. It's hard to guess from the screenshots alone - > if only we had a Project file you could send (soon, soon). > > One thing I see is it looks like the Feff calculation you're using was > done at the U K-edge. Is that correct? Is the data U K-edge too? > > I don't know if that would completely explain the difference, and > Mike's suggestion of looking at the coordination number is a good idea. > > XAS Viewer writes a "feffit script" in your user folder > (C:\Users\jiuju\larch\xas_viewer\feffit_script.lar). Compared to the > GUI form, that's a little bit cryptic and formal, but it is also what > the program is really doing. If the suggestions above don't help > clarify the problem, can you post that? > > > > On Fri, May 20, 2022 at 7:35 PM <juejing.liu(a)gmail.com> wrote: > >> Hi, >> >> >> >> I am recently trying to use Larch to fit XAS spectra of uranium >> compounds (e.g., UO2, using an existing CIF file). I did not achieve >> a good fit and the amplitude of the model is way lower than the data. >> Then I tried to plot the uranium oxygen 1st path with all 8 atoms a >> sigma2=0.001 by using the plot model function. The resulting >> scattering peak is still far lower than it should be (images below). Did I do something strange with the program? >> >> >> >> The Larch version I used was 0.9.59. I can send the cif file and the >> UO2 data I used if necessary. >> >> >> >> Best, >> >> >> >> Juejing >> >> >> >> >> >> >> >> >> >> *Juejing Liu* >> >> Guo Group >> >> Materials Science and Engineering program >> >> Alexandra Navrotsky Institute for Experimental Thermodynamics >> >> Washington State University >> Pullman, WA 99164-4630 >> Office: Fulmer Hall, Room 630 >> Phone: 208-206-7304 >> >> >> >> >> _______________________________________________ >> 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 > _______________________________________________ > 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 >

1 0

Using Larch to analyze uranium compounds
by juejing.liu＠gmail.com 21 May '22

21 May '22

Hi, I am recently trying to use Larch to fit XAS spectra of uranium compounds (e.g., UO2, using an existing CIF file). I did not achieve a good fit and the amplitude of the model is way lower than the data. Then I tried to plot the uranium oxygen 1st path with all 8 atoms a sigma2=0.001 by using the plot model function. The resulting scattering peak is still far lower than it should be (images below). Did I do something strange with the program? The Larch version I used was 0.9.59. I can send the cif file and the UO2 data I used if necessary. Best, Juejing Juejing Liu Guo Group Materials Science and Engineering program Alexandra Navrotsky Institute for Experimental Thermodynamics Washington State University Pullman, WA 99164-4630 Office: Fulmer Hall, Room 630 Phone: 208-206-7304

4 3

Error Larch installation
by Christian Wittee Lopes 17 May '22

17 May '22

Dear Matt and members of the XAFS community. I'm trying to install Larch and after the installation process, I'm not able to run the program. It doesn't open. I am trying the Binary Installer File for Windows (64 bit). The error I get when running Larch GUI can be seen in the attachment. Am I doing something wrong? [image: image.png] Thank you in advance. Christian Wittee -- Christian Wittee Lopes Visiting Researcher - ANP/FINEP - PRH 50.1 Institute of Chemistry, Universidade Federal do Rio Grande do Sul (UFRGS) chriswittee(a)gmail.com LinkedIn <https://www.linkedin.com/in/christian-wittee-lopes-561855219/> | ORCID <https://orcid.org/my-orcid?orcid=0000-0001-8420-1958> | Lattes <http://lattes.cnpq.br/4953371870936050>

2 3

structure for reference Mn foil
by Hu, Yang (HIU) 17 May '22

17 May '22

Dear IFEFFIT members, I have been trying to obtain the S02 value from metal reference foils measured at the beamline. However, I constantly got a very low S02 value, such as 0.2 or 0.3 using Mn alpha or gamma cif file (first shell of 12 Mn). Only Mn-beta (4 subshell * 3 Mn) could give a S02 in the range 0.8 ~ 1, depending on whether I constrained sigam2 for all the 12 Mn or whether I fixed the CN for each subshell. But the uncertainty is very high. I also fitted the MnO measured together leaving S02 variable, and it resulted in a S02 close to 1. So I am guessing I didn't use the correct structure file for Mn foil . I appreciate if someone could help on this! Best regards, Yang Hu

3 4

1. structure for reference Mn foil (Hu, Yang (HIU))
by Pierre Lecante 13 May '22

13 May '22

Dear Yang Hu, Your experience rings à bell in my mind: several times we got weird data from Co and Fe NPs, with S02 close to 0.2, much smaller than expected for a simple size effect. The point is that PDF studies were consistent with the so called Co Epsilon structure... based on the Mn beta phase, very disordered. By the way, I'd be very interested to check hypothesis on my side : I'd be very glad if you could provide me à data set. Sincerely, Pierre Lecante Le 13 mai 2022 19:00:01 GMT+02:00, ifeffit-request(a)millenia.cars.aps.anl.gov a écrit : >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. structure for reference Mn foil (Hu, Yang (HIU)) > > >---------------------------------------------------------------------- > >Message: 1 >Date: Thu, 12 May 2022 18:29:19 +0000 >From: "Hu, Yang (HIU)" <yang.hu(a)kit.edu> >To: "Ifeffit(a)millenia.cars.aps.anl.gov" > <Ifeffit(a)millenia.cars.aps.anl.gov> >Subject: [Ifeffit] structure for reference Mn foil >Message-ID: <999901d0ad3743f59182feca823a08bd(a)kit.edu> >Content-Type: text/plain; charset="us-ascii" > >Dear IFEFFIT members, > > > >I have been trying to obtain the S02 value from metal reference foils >measured at the beamline. > > > >However, I constantly got a very low S02 value, such as 0.2 or 0.3 using Mn >alpha or gamma cif file (first shell of 12 Mn). Only Mn-beta (4 subshell * 3 >Mn) could give a S02 in the range 0.8 ~ 1, depending on whether I >constrained sigam2 for all the 12 Mn or whether I fixed the CN for each >subshell. But the uncertainty is very high. > > > >I also fitted the MnO measured together leaving S02 variable, and it >resulted in a S02 close to 1. So I am guessing I didn't use the correct >structure file for Mn foil . > > > >I appreciate if someone could help on this! > > > >Best regards, > >Yang Hu > > > > > >

1 0

Larch 0.9.59, problems with PCA
by Mangold, Stefan (IPS) 10 May '22

10 May '22

Dear all, on 2 computers (Mac, Intel and ARM, newest version operating system) the PCA does not work. If I press "Build Model with selected groups“ on both computers and several different datasets, I only get „training model“ and nothing else happens. Absolutely nothing else changes within this tab inside XAS viewer. Best regards Stefan Mangold

2 1

Question about an EXAFS analysis of C60-Cu/SiO2
by 王茂林 06 May '22

06 May '22

Dear IFEFFIT members, Recently I have read a paper <ambient-pressure synthesis of ethylene glycol catalyzed by C60-buffered Cu/SiO2> (https://www.science.org/doi/10.1126/science.abm9257) I have a question about the EXAFS analysis: the wavelet transform of C60-Cu/SiO2 (Figure S15B) has 2 peaks at (k, R) = (1.4, 2.2) and (3.8, 1.5), the author assigned them to Cu-C and Cu-O, respectively. And they think Cu-C is derived from d-\pi interactions between Cu and C60. However, Cu-C and Cu-O paths can hardly be separated since the f(k) and \phi(k) are nearly identical for C and O. Besides, the Cu-C distance is ~2 angstrom (according to the ref. 30: S.-Z. Zhan et al., J. Am. Chem. Soc. 2020, 142, 5943-5947.), why it can have a peak at R = 2.2 angstrom? (with Cu-O R = 1.5 angstrom) Thanks you advance for you time! Best regards, Maolin Wang

1 0

2022 APS/IIT XAFS Summer School
by Matt Newville 24 Apr '22

24 Apr '22

Hi Folks, The APS/IIT XAFS Summer School will be July 24-29, 2022 at the Illinois Institute of Technology. The school will be in-person but limited to 40 students due to continuing concerns about COVID. See the attached flyer for details. For even more information, and to apply, please email bunker(a)iit.edu with the subject line “2022 XAFS School”. --Matt Newville

1 0

XAFS 2022 reminders
by Matt Newville 21 Apr '22

21 Apr '22

Hi Folks, Another reminder for XAFS 2022: The abstract deadline has been extended to Monday, April 25th, but with a deadline of midnight Sydney time: https://xafs2022.org And, nominations for the IXAS awards are due May 1: https://xrayabsorption.org/ixas-awards-2022/ Cheers, --Matt

1 0

a Windows GUI for wavelet transformation of EXAFS
by Peng Liu 11 Apr '22

11 Apr '22

Dear XAS community, I would like to share a Windows GUI for wavelet transformation of EXAFS. It is written in Python by my student Zhihang Ye. There are also other applications developed by different groups. This one may be more user-friendly. The GUI, instructions, code, references, and other related information are in GITHUB. https://github.com/Himmelspol/wtEXAFS If you find any problems or have any suggestions, please let us know. -- Best Regards, Peng Liu School of Environmental Studies China University of Geosciences, Wuhan, Hubei Province, PR China https://scholar.google.com/citations?user=qUtyvokAAAAJ&hl=en http://grzy.cug.edu.cn/049121/zh_CN/index.htm

1 0

Re: [Ifeffit] Ifeffit Digest, Vol 230, Issue 6
by Vitova, Tonya (INE) 08 Apr '22

08 Apr '22

Dear XAS/XES community, I would like to share with you our new opening for a postdoc/scientist with strong background in synchrotron radiation instrumentation, XAS/XES spectroscopy and ideally with experience in developing and building XES spectrometers. https://www.pse.kit.edu/karriere/joboffer.php?id=61306&new=true&language=de The description is only in German. In case you have questions, please do not hesitate to write me: Tonya.Vitova(a)kit.edu Best regards, Tonya -----Ursprüngliche Nachricht----- Von: Ifeffit <ifeffit-bounces(a)millenia.cars.aps.anl.gov> Im Auftrag von ifeffit-request(a)millenia.cars.aps.anl.gov Gesendet: Donnerstag, 7. April 2022 07:53 An: ifeffit(a)millenia.cars.aps.anl.gov Betreff: Ifeffit Digest, Vol 230, Issue 6 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. PhD at LPG, IMN in Nantes and SOLEIL Synchrotron (morizet-y) ---------------------------------------------------------------------- Message: 1 Date: Thu, 7 Apr 2022 07:53:05 +0200 From: morizet-y <yann.morizet(a)univ-nantes.fr> To: ifeffit(a)millenia.cars.aps.anl.gov Cc: TRCERA Nicolas <nicolas.trcera(a)synchrotron-soleil.fr>, Michael Paris <Michael.Paris(a)cnrs-imn.fr> Subject: [Ifeffit] PhD at LPG, IMN in Nantes and SOLEIL Synchrotron Message-ID: <d04b284c-2517-9b28-5c7b-c683c3a9ff98(a)univ-nantes.fr> Content-Type: text/plain; charset="utf-8"; Format="flowed" Dear all, Please find attached a PhD position to be circulated and starting in october 2022. The PhD involves the LPG and IMN laboratories in Nantes as well as the SOLEIL Synchrotron near Paris. Best regards, Yann Morizet -- ___________________________________________ Dr Yann Morizet Ma?tre de Conf?rence Laboratoire de Plan?tologie et G?osciences Nantes (LPG) UMR-CNRS 6112 Universit? de Nantes 2 rue de la Houssini?re 44322 Nantes Cedex (FRANCE) t?l: +33 (0) 2 5112 5491 fax: +33 (0) 2 5112 5268 ___________________________________________

1 0

PhD at LPG, IMN in Nantes and SOLEIL Synchrotron
by morizet-y 07 Apr '22

07 Apr '22

Dear all, Please find attached a PhD position to be circulated and starting in october 2022. The PhD involves the LPG and IMN laboratories in Nantes as well as the SOLEIL Synchrotron near Paris. Best regards, Yann Morizet -- ___________________________________________ Dr Yann Morizet Maître de Conférence Laboratoire de Planétologie et Géosciences Nantes (LPG) UMR-CNRS 6112 Université de Nantes 2 rue de la Houssinière 44322 Nantes Cedex (FRANCE) tél: +33 (0) 2 5112 5491 fax: +33 (0) 2 5112 5268 ___________________________________________

1 0

Path output with feff8l
by 西村真一 04 Apr '22

04 Apr '22

Dear all, I have used Larch ver 0.9.59/0.9.58 on Linux for XAFS data processing and analysis. The scripting features are pretty helpful in our study. In the EXAFS analysis, I met a strange behavior of a function. The feff8l function does not generate the "feffNNNN.dat" files like Feff6l. This behavior is different from that in the web document (13.7.1.2). What is the best way to import the paths from the output of feff8l? Or is there any way to generate the "feffNNNN.dat" files with feff8l? I will appreciate your help. Best wishes, Shinichi ——————————————————— Shin-ichi NISHIMURA, Ph.D nishimura(a)chemsys.t.u-tokyo.ac.jp Atsuo YAMADA Group, Department of Chemical System Engineering, Graduate School of Engineering, The University of Tokyo Yamada Lab., Engineering Bldg.#3-5C08, 7-3-1 Hongo, Bunkyo-ku, Tokyo, 113-8656, Japan

3 2

Larch 0.9.59
by Matt Newville 04 Apr '22

04 Apr '22

Hi Folks, Larch version 0.9.59 has been released. It should now be installed by default using all installation mechanisms, and you may see a notice to update if running xas_viewer. This is mostly bug fixes, but some are important enough to warrant pushing out now. Changes are detailed at https://github.com/xraypy/xraylarch/releases/tag/0.9.59 For XAS Viewer use, the most important of these are a) "energy reference" and "energy shifting" of spectra work much better. b) the action of the "pin icon to select points on the graph" has now changed (by popular opinion) to be: click on pin icon, *and then* cliick on point of the graph. There are also new binary installers - the one for Linux might work for more people ;), and the installation might be faster for more people. We're hoping that there will be another release in a couple of months to give a more comprehensive "Project File" concept. But, as always, suggestions or comments are welcome. Cheers, --Matt

2 4

XAFS 2022: important deadlines
by Matt Newville 01 Apr '22

01 Apr '22

Hi Folks, ... and some reminders: Abstracts for XAFS 2022 are due April 19. Please submit a presentation for your work! https://xafs2022.org Nominations for the International X-ray Absorption Society Awards are due May 1. See https://xrayabsorption.org/ixas-awards-2022/ for details. --Matt

2 2

Question related to save fitting results in Larch
by Andy Zhang 25 Mar '22

25 Mar '22

Dear Sir/Madam, I have a question related to saving fitting results in Larch. I wonder if it is possible to save the project file with fitting results, just like the .fpj file in Artemis. In this way, I could save the partially finished work and do it later. Thanks a lot! Best, Harry

2 1