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

Question about Artemis
by María Elena Montero Cabrera 13 May '23

13 May '23

Dear IFEFFIT-friends, I am working with Demeter version 0.9.26. In older versions of Artemis, I remember being able to load FEFF9 to produce the model for fitting, but I can't figure out how to do it in this version. I have only found how to write the Atoms results to be read by FEFF8. Is there a way to use the version of FEFF9 for this version of Artemis? Can anyone tell me how it's done or instead recommend where to get documentation on it? Thank you very much in advance Regards María Elena Dra. María Elena Montero Cabrera Centro de Investigación en Materiales Avanzados (CIMAV) Miguel de Cervantes 120, Complejo Industrial Chihuahua Chihuahua CP 31136, Chih. México Tel (614) 4391123

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Low amplitude chi signal of first shell calculated by FEFF
by dxfan＠post.kek.jp 12 May '23

12 May '23

Hi, All The problem I meet is the low amplitude chi signal of first shell calculated by FEFF. The consequence of the fitting is large value of SO2 (1.5-2.0), which is quite unacceptable. I tried to fit the dataset measured by different people at different beamline, the consequence is same. My data is T-dependent Sr K-edge EXAFS of SrTiO3, path file generated by FEFF10, fitting process by Larch+python. By check the email list, it seems the long shell distance (2.7 A) is the origin of the problem. I am not sure for that. I also try to vary the Vi value to improve the amplitude, the change is small. Can any body give me some advice? Best regards, Fan My feff.inp file is like: -------------------------------------------- * This feff8 file was generated by Demeter 0.9.26 * Demeter written by and copyright (c) Bruce Ravel, 2006-2019 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * space = 221 * a = 3.90500 b = 3.90500 c = 3.90500 * alpha = 90.00000 beta = 90.00000 gamma = 90.00000 * rmax = 9.00000 core = Sr * polarization = 0 0 0 * shift = 0 0 0 * atoms * # el. x y z tag * Sr 0.00000 0.00000 0.00000 Sr * Ti 0.50000 0.50000 0.50000 Ti * O 0.00000 0.50000 0.50000 O * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * total mu*x=1: 32.298 microns, unit edge step: 44.289 microns * specific gravity: 5.118 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * normalization correction: 0.00029 ang^2 * --*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*--*-- * Sr K edge energy = 16105 eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 3 * ixc [ Vr Vi ] *** ixc=0 means to use Hedin-Lundqvist EXCHANGE 0 2 1 -1 *** Radius for self-consistent pots (2 shells is a good choice) * r_scf [ l_scf n_scf ca ] *** l_scf = 0 for a solid, 1 for a molecule SCF 7 0 100 0.1 1 * kmax [ delta_k delta_e ] *** Upper limit of XANES calculation. * XANES 4.0 * r_fms l_fms *** Radius for Full Mult. Scatt. l_fms = 0 for a solid, 1 for a molecule * FMS 16.77392 0 * emin emax eimag *** Energy grid over which to calculate DOS functions * LDOS -30 20 0.1 *** for EXAFS: RPATH 5.0 and uncomment the EXAFS card CRITERIA 0 0 * POLARIZATION 0 0 0 COREHOLE FSR RPATH 7.0 LDOS -30 20 0.1 EXAFS 20.0

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Beamline Scientist at APS
by Kelly, Shelly Diane 09 May '23

09 May '23

Hello Fellow XAS scientists: We have a position open for beamline scientist in the Spectroscopy Group at the APS. Please reach out to all those that might be interested in joining our team here in Chicago-land area. https://argonne.wd1.myworkdayjobs.com/en-US/Argonne_Careers/job/Lemont-IL-U… Kind regards, Shelly Kelly

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Co(OH)2 spectrum
by Christian Wittee Lopes 09 May '23

09 May '23

Hi folks, Does anyone have a spectrum of bulk cobalt hydroxide Co(OH)2 by chance? Thank you in advance. Christian Wittee Lopes -- 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>

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Re: [Ifeffit] Ifeffit Digest, Vol 242, Issue 18
by Jyoti Pandey 26 Apr '23

26 Apr '23

Thank you! With Best Regards Dr. Jyoti Pandey, Ph.D. Postdoctoral Researcher Department of Physics Central Michigan University, MI, USA Mobile No. +1-928-265-0599 ..................................... On Tue, Apr 25, 2023 at 9:52 AM <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: (no subject) (Anatoly Frenkel) > 2. Re: (no subject) (Kelly, Shelly Diane) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Mon, 24 Apr 2023 13:04:16 -0400 > From: Anatoly Frenkel <anatoly.frenkel(a)stonybrook.edu> > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Subject: Re: [Ifeffit] (no subject) > Message-ID: > < > CAFsMoZZZy_-1G5hnw1UNEbGMA+zB6pRMBZR2OPCpXqd8bBUjCg(a)mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Joyti, > > The coordination number of Rh-C bonds is defined as the total number of > Rh-C bonds in the sample divided by the total number of Rh atoms in the > sample. > 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 > ------------------------------------------------------------------- > > > On Mon, Apr 24, 2023 at 12:25?PM Jyoti Pandey <jyotipandey51092(a)gmail.com> > wrote: > > > 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 > > ..................................... > > > > _______________________________________________ > > 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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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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