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

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

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Y2O3 E0
by Otal Eugenio 14 Feb '23

14 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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Zr K edge EXAFS analysis of amorphous materials
by Angshuman Gupta 11 Feb '23

11 Feb '23

Dear everyone, I am working on alumina based amorphous materials containing ZrO2. I am interested in finding the bond length between Zr and O atoms and coordination number (N). Zr K edge spectra were collected at room temperature at 300K along with Zr foil as reference. Extracted So2 from reference (Zr foil) spectra was used to find N in the amorphous material. Local environment around Zr was modelled with harmonic and quasi harmonic models using a third cumulant of the distributions. Theoretical spectra fit well using quasi-harmonic models with large bond length (2.21 A) while harmonic models without third cumulants do not fit the spectra properly and calculating higher N value with 2.16 A as Zr-O bond length. I will be thankful if you kindly let me know what else we can do to improve the fitting and get some meaningful outcome. Any relevant journal articles are also helpful. I have attached the Artemis files. Thanking you Angshuman Gupta PhD research scholar IIT Bombay, Mumbai

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Parameters for parent function in wavelet transform analysis
by Scott Calvin 08 Feb '23

08 Feb '23

Hi all, I’ve never actually tried wavelet transform analysis before, so I’m trying to understand it better, but there’s one aspect that’s puzzling me: The Morlet wavelet has two parameters, eta and sigma. Eta controls how fast it wiggles, and sigma how quickly the function dies out. (Essentially, it’s like the basis function for a Fourier transform multiplied by a Gaussian envelope.) In wavelet analysis we pick a parent function, which is often a Morlet wavelet with particular values of eta and sigma that we have chosen. We then create a set of child functions from the parent function by shifting and dilating the function in k-space. Each child function is then used as a basis function for a transform of chi(k) calculated by integrating over a range of k-values, much like what is done to calculate a Fourier transform. Since the Morlet wavelet is localized in k-space, and the child functions are shifted to focus on different regions of k-space, our wavelet transform produces plots which are a function of k. But since dilating the parent function by different amounts yields child functions with different frequencies, the plots are also a function of R. Therefore the result is a two-dimensional (k and R) contour plot. So far, so good. But what I’m wondering about is the effect of the initial choice of eta and sigma for the parent function. The dimensionless product of eta and sigma has a clear effect. If (eta)(sigma) is small, the parent function will not have very many oscillations of significant size; it it’s large, it will have a lot of oscillations. So if we want good resolution in R (and thus relatively poor resolution in k), we want a big value of (eta)(sigma). In the limit as (eta)(sigma) becomes arbitrarily large, we recover the Fourier transform. If we want good resolution in k, we use a small value for (eta)(sigma). In the limit as (eta)(sigma) becomes arbitrarily small we recover chi(k). That still makes sense to me! But what difference do sigma and eta make individually? In other words, how is sigma = 0.5 and eta = 10.0 different from sigma = 1.0 and eta = 5.0? Since we end up creating child functions that dilate the parent function anyway, I can’t see that it should have any effect at all. And if those two parameters don’t make an independent effect, why do we pretend there are two independent-looking parameters? I’ve seen at least one early paper that suggests choosing eta so that it’s close to the path length you’re most interested in probing, but I can’t see how that actually makes any difference, given the dilation. I expect there’s a good chance I’m missing something obvious, or have a fundamental misunderstanding of part of the process, and look forward to learning more! Best, Scott Calvin Lehman College of the City University of New York

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Upcoming symposium on spectroscopy at large-scale facilities
by Dugan Hayes 08 Feb '23

08 Feb '23

Dear colleagues, The 76th International Symposium on Molecular Spectroscopy to be held June 19-23, 2023 at the University of Illinois Urbana-Champaign is now open for registration. The conference is highly student-oriented, aiming to give any student the opportunity to give an oral contribution. Each year, the ISMS spotlights topics of special interest in mini-symposia, typically lasting three or four half-day sessions. This year, Renske van der Veen, Joost Bakker, and I are organizing a mini-symposium entitled “Spectroscopy at Large-Scale Facilities: from Steady-State to Ultrafast.” The aim is to showcase how spectroscopy at large-scale facilities is practiced and what types of scientific questions can be addressed using the unique capabilities such facilities provide. Below is a short description of the mini-symposium, and more information on ISMS is available at the conference website: https://isms.illinois.edu/ The deadline for abstract submission is *March 1st*. We hope you would be willing to bring ISMS, and in particular our mini-symposium, to the attention of your Ph.D. students and postdocs - and of course urge them to come! Please also pass this announcement along to any other group leaders at your institute and beyond who may be interested. Regards, Dugan Hayes (University of Rhode Island) Joost Bakker (Radboud University, HFML-FELIX) Renske van der Veen (Helmholtz-Zentrum Berlin, BESSY) --------------------------------------------------------- *Spectroscopy at Large-Scale Facilities: from Steady-State to Ultrafast* The general topic of the symposium is IR/XUV/X-ray spectroscopy at synchrotrons and free-electron lasers, applied to, but not limited to the following topics: - Ion/gas-phase/cluster chemistry - Astro- and atmospheric chemistry - Molecules for catalysis and solar energy - Reaction dynamics - Photophysics of organic molecules and transition-metal complexes Symposium description: Large-scale facilities offer unique capabilities for spectroscopic investigations of, e.g., dilute solution-phase samples, clusters, or time-resolved molecular dynamics. With the recent advent of free-electron laser (FEL) facilities, yet a new era of molecular spectroscopy has begun. The goal of this symposium is to bring together the lab-based molecular spectroscopy community (historically largely represented at ISMS) with people from recently emerged fields such as (ultrafast) IR/XUV/X-ray spectroscopy at synchrotrons and FEL facilities. -- Dugan Hayes Assistant Professor | Department of Chemistry | University of Rhode Island Beaupre 374E | 140 Flagg Road | Kingston, RI 02881 (401) 874-5516 | (*he/him*) http://www.chm.uri.edu/hayesgroup/

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FDMNES Simulation for ZnO
by Chen, Danting 06 Feb '23

06 Feb '23

Dear All, I tried to run some simulations through FDMNES about XANES of ZnO with the absorber of Zn, and there are the results for simulated ZnO (red) compared with the experimental one (Green curve). The white line matches well but the two additional peaks are not shown in the spectrum of simulated ZnO. I attached the input file for FDMNES here. Do you have any idea to improve it? I am quite new to running the simulation and would appreciate if you can give me some directions to modify it. Best Wishes, Danting [cid:image001.png@01D937EA.4B65FBB0]

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FEFF simulation of DFT optimized structure at Fe K-edge
by Harry Zhang 25 Jan '23

25 Jan '23

Dear all, Thank you very much for answering many questions related to XAS! I am working on Fe modified zeolites and trying to simulate the Fe K-edge XANES using DFT optimized structures by FEFF10. I found the shape of simulated results are quite similar to the experimental data. However, there is an around 1.4 eV difference between the edge positions of the experimental data and the simulated results. I have calibrated the experimental spectra using reference sample (Fe foil) measured at the same time at synchrotron. I wonder if there are some methods to calibrate the edge energy of the simulated results. Thanks a lot for your help! Best regards, Harry

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Logical range for Amplitude Reduction Factor in EXAFS fitting results
by Esmael Balaghi 24 Jan '23

24 Jan '23

Dear All, I noticed that some published works have reported extremely large values for the amplitude reduction factor. This seems a bit unusual, as the amplitude reduction factor is typically expected to be in the range of 0 to 1. I am curious to know what could be the reasons behind it to get such large values for the amplitude reduction factor during EXAFS fitting. Thank you in advance for your insights. Esmael

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Yttrium standars for oxidation state
by Otal Eugenio 17 Jan '23

17 Jan '23

Hi all, I need to confirm the oxidation state of Y in a sample. I found some reports about Y(II), does someone have something like it? I was looking in the databases and had no luck. 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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