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

XAFS short course in BNL Nov. 13-15
by Anatoly Frenkel 01 Aug '19

01 Aug '19

Dear subscribers: The info about the XAFS2019 short course at BNL is here: https://www.bnl.gov/xafs2019/ The application page is open. Best, Anatoly ------------------------------------------------------------------- Anatoly I. Frenkel Professor Department of Materials Science and Chemical Engineering Stony Brook University Stony Brook, NY 11794, Ph: 631-632-2751 Email: anatoly.frenkel(a)stonybrook.edu <https://mail.bnl.gov/OWA/redir.aspx?C=F6wCGt4adziN6IvpdRQ-rWdgy3Oaoif_x-0yb…> http://you.stonybrook.edu/frenkel Joint Appointment: Chemistry Department, Brookhaven National Laboratory Upton, NY 11973. Ph: 631-344-3013. Group: 631-344-3494 Email: frenkel(a)bnl.gov https://www.bnl.gov/chemistry/bio/FrenkelAnatoly.asp Spokesperson, Synchrotron Catalysis Consortium (SCC) at BNL http://you.stonybrook.edu/scc2 -------------------------------------------------------------------

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Trouble with MacOS 10.14 Mojave
by christophe den auwer 26 Jul '19

26 Jul '19

Hi all, I have to re-install Demeter on my Mojave MacBook (version 10.14.5). X code version 10.2.1 Well it didn't totally worked out…. When I launch either Athena or Artemis, this is what I get (bellow). I also notice I have a new « opt » directory directly on the hard disk (this seems a strange location). Does anybody have an idea about that ? Thanks a lot for your help Christophe ------------------------------------------------------------------------------ Christophe Den Auwer Professeur Université Côte d’Azur Institut de Chimie de Nice Parc Valrose 06108 Nice, France christophe.denauwer(a)univ-cotedazur.fr ------------------------------------------------------------------------------

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averaging data
by Danielle Brown 18 Jul '19

18 Jul '19

How do I average two data sets in Athena? Thanks! — Danielle Brown Office: CSE L180 Cell: 317-605-9311 IIT '20 - BS Physics IIT ID: A20417782 dbrown45(a)hawk.iit.edu d.e.brown93(a)gmail.com

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Beamline scientist position at NSLS-II
by Stavitski, Eli 17 Jul '19

17 Jul '19

Dear all, Beamline scientist position for the Inner shell Spectroscopy beamline is now open at NSLS-II. To read the full posting and apply please go to https://jobs.bnl.gov/job/upton/inner-shell-spectroscopy-beamline-scientist/…. Thanks, Eli. __________________________________ Eli Stavitski, PhD, Physicist Inner Shell Spectroscopy (ISS) Lead Beamline Scientist National Synchrotron Light Source-II Bldg. 743, Brookhaven National Laboratory Upton, NY 11973-5000 631 344 8641 istavitski(a)bnl.gov<mailto:istavitski@bnl.gov>

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Fitting in Wavelet transform space ?
by Samy Ould-Chikh 10 Jul '19

10 Jul '19

Dear colleagues, I have been using more and more wavelet transform in parallel of EXAFS fitting. In addition of the statistical parameters provided after the fit, I try also to compare the wavelet transform of experimental data against various structural models to choose the best. Absolutely nothing new here. After applying the wavelet transform to tens of structural model in a row which was bit long, I asked myself this question: Why can't we simply fit the experimental spectra in "wavelet space" instead of R space/k-space ? Does someone know about a code already doing it ? Best Regards, Samy Ould-Chikh KAUST Catalysis Center Bldg.3,Level 4, #4231 4700 King Abdullah University of Science & Technology Thuwal 23955-6900 Kingdom of Saudi Arabia Tel: +966 12 8084486 E-mail: samy.ouldchikh(a)kaust.edu.sa Website: http://kcc.kaust.edu.sa/Pages/Home.aspx

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Demeter installation macOS Mojave pgplot Build Fail
by Reddy, Aidan 09 Jul '19

09 Jul '19

Hi, I am trying to install Demeter on my mac and am encountering the following error during installation: ---> Building pgplot Error: Failed to build pgplot: command execution failed Error: See /opt/local/var/macports/logs/_opt_local_var_macports_sources_rsync.macports.org_macports_release_tarballs_ports_graphics_pgplot/pgplot/main.log for details. Error: Follow https://guide.macports.org/#project.tickets to report a bug. Error: Processing of port demeter failed Any suggestions to resolve this issue? Thanks, Aidan Reddy

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How to install Demeter on ubuntu 18.04
by William Del Net 08 Jul '19

08 Jul '19

Dear people I tried to install demeter on computer with ubuntu 18.04. I ve found the Deavd Hughes guide to demeter installation on Ubuntu 12.04 There are some differencies and I tried to follow everything. Well, everything seem to be installed, but when I run dathena, i have the following error message opd30@joconde:~/demeter$ ./bin/dathena Can't locate Demeter/Here.pm in @INC (you may need to install the Demeter::Here module) (@INC contains: /home/opd30/perl5/lib/perl5/5.26.1/x86_64-linux-gnu-thread-multi /home/opd30/perl5/lib/perl5/5.26.1 /home/opd30/perl5/lib/perl5/x86_64- linux-gnu-thread-multi /home/opd30/perl5/lib/perl5 /etc/perl /usr/local/lib/x86_64-linux-gnu/perl/5.26.1 /usr/local/share/perl/5.26.1 /usr/lib/x86_64-linux-gnu/perl5/5.26 /usr/share/perl5 /usr/lib/x86_64-linux-gnu/perl/5.26 /usr/share/perl/5.26 /home/opd30/perl5/lib/perl5/5.26.0 /home/opd30/perl5/lib/perl5/5.26.0/x86_64-linux-gnu-thread-multi /usr/local/lib/site_perl /usr/lib/x86_64-linux-gnu/perl-base) at ./bin/dathena line 7. BEGIN failed--compilation aborted at ./bin/dathena line 7. Here.pm is located in~/demeter/lib/Demeter. And yes, it's not in @INC. My home directory is /home/opd30 Do you have a solution, or a guide to install properly demeter on Ubuntu 18.04 Thanks a lot william -- > DEL NET William ESRF CRG-FAME 71 avenue des Martyrs F-38043 GRENOBLE CEDEX 9 tel: +33 4 76 88 25 46 fax: +33 4 76 88 27 43

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Inversion Degree
by Carlos Triana Estupinan 06 Jul '19

06 Jul '19

Dear All Dear I have EXAFS spectra for spinel Co3O4, and I have to determine the inversion degree X, or the cation distribution of Co at the octaedral and tetraedrical sites. The EXAFS fitting can be performed employing two clusters of atoms, one having the absorbing atom in tetrahedral site and one having the absorbing atom in octahedral site. However, I do not know how to exactly determine the fraction of cations in octahedral or tetraedral sites from fitting the spectra with two sites independently. Could you please tell me how exactly should I proced, can I define a EXAFS fitting parameter giving me the cation distribution of Co at the octaedral and tetraedrical sites. If so, how can I do it. Thanks and best regards, -- *Carlos Augusto Triana Estupiñan* * M.Sc. Sciences - **Physics* *Physicist* * Tel: +57 322 256-2309*

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Postdoctoral position is available
by Anatoly Frenkel 03 Jul '19

03 Jul '19

Dear mailing list subscribers, There is an opening for a postdoctoral research associate position, described briefly below (for more details please contact me). A postdoc will investigate novel electromechanical materials using NSLS-II beamline facilities at Brookhaven National Laboratory, with primary technique being X-ray absorption fine structure. This position will be in Stony Brook University (located in close proximity to Brookhaven), under the supervision of Prof. Anatoly Frenkel. Responsibilities will include setting up new in situ operations for testing novel materials under applied electric field, developing and applying fast timing methods (such as modulation excitation spectroscopy), and collaborating with other participants of the NSF-BSF funded US-Israel collaboration. Annual trips to Israel for collaborative research will be required. Ph.D. in Physics, Chemistry or Materials Science, and strong knowledge of XAFS experiment, data analysis and modeling, documented in publications, are required. Three names of professional references are required with the applications that should include a cover letter describing relevant prior experience and interest in the position, and a CV with a list of publications. These materials should be emailed to anatoly.frenkel(a)stonybrook.edu with a subject line: XAFS postdoc position. ------------------------------------------------------------------- Anatoly I. Frenkel Professor Department of Materials Science and Chemical Engineering Stony Brook University Stony Brook, NY 11794, Ph: 631-632-2751 Email: anatoly.frenkel(a)stonybrook.edu <https://mail.bnl.gov/OWA/redir.aspx?C=F6wCGt4adziN6IvpdRQ-rWdgy3Oaoif_x-0yb…> http://you.stonybrook.edu/frenkel Joint Appointment: Chemistry Department, Brookhaven National Laboratory Upton, NY 11973. Ph: 631-344-3013. Group: 631-344-3494 Email: frenkel(a)bnl.gov https://www.bnl.gov/chemistry/bio/FrenkelAnatoly.asp Spokesperson, Synchrotron Catalysis Consortium (SCC) at BNL http://you.stonybrook.edu/scc2 -------------------------------------------------------------------

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EXAFS from FEFF9 in ARTEMIS (ver 0.9.26)
by Manju 21 Jun '19

21 Jun '19

Hi I am analyzing my data in ARTEMIS (ver 0.9.26). I used the Rietveld refined parameters of XRD data into ATOMS interface and used that for path calculation. But the paths were not at same distances as indicated by .CIF file (in Vesta). I am having FEFF9 with me. So, I want to run EXAFS in FEFF9 and import the paths in ARTEMIS for fitting. Is it possible? Manju Junior Research Fellow Department of Basic and Applied Sciences Punjabi University, Patiala- 147 002 Punjab, India.

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