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

Artemis problem
by ParasMani Rajput 09 Aug '18

09 Aug '18

Dear All, I am using windows 8 and running ARTEMIS (1.2.11) in my leptop. Today I found that Artemis not working properly. When I am opening my project files in Artemis then showing an error massage "Artemis trapped one or more errors! Error message dumped to the screen" where i fitted and saved the project file the day before. Please let me know if some has seen this problem and how to resolve it. Regards, Parasmani ----------------------------------------------------------------------------------------------------------------------------------- Dr. Parasmani Rajput Atomic & Molecular Physics Division BL-09, INDUS-2 complex Bhabha Atomic Research Centre Raja Ramanna Centre for Advanced Technology Trombay, Mumbai-85, India Indore, Madhya Pradesh 452013, India E-mail: parasmanirajput(a)gmail.com Phone: (+91) 731-2442509 Web page :https://sites.google.com/site/parasmanirajput/ orcid.org/0000-0003-0694-6756 http://www.researcherid.com/rid/E-4783-2011 -----------------------------------------------------------------------------------------------------------------------------------

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Re: [Ifeffit] Find white line position
by Hiroshi Oji 06 Aug '18

06 Aug '18

Dear Bruce and Carlo, Thank you very much for your reply. Now I understand how Athena find the peak position by the Bruce's answer. I think some kinds of interpolation is made when Athena find the white line position because the peak position that Athena tells seems to be more precise than the energy step in the measurement. Is that right? Actually, I use this function often because it is quite useful for quick check for white line position. But I will be careful when I use it from now on, following the Bruce' advice. I agree with the Carlo's suggestion that it is better to use the curve-fitting method to find the white line position. Best regards, Hiroshi > Date: Thu, 2 Aug 2018 09:48:02 -0500 (CDT) > From: Carlo Segre <segre(a)iit.edu> > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Subject: Re: [Ifeffit] Find white line position > Message-ID: <alpine.DEB.2.21.1808020946550.9741(a)hydride.segre.home> > Content-Type: text/plain; charset=US-ASCII; format=flowed > > > Hi Hiroshi, > > You are probably better off putting a bit more time into the analysis and > simply fitting with an arctangent and a gaussian to get the white line > position. > > Carlo > > On Thu, 2 Aug 2018, Bruce Ravel wrote: > >> >> It's not very sophisticated. >> >> Starting with the "flattened" spectrum (see >> http://bruceravel.github.io/demeter/documents/Athena/bkg/norm.html#the-flat…) >> it simply finds the highest point in the spectrum. Literally just the >> ceiling function. >> >> The flattened spectrum is used rather than the normalized spectrum because >> the curvature of the post-edge (or even the curvature of the pre-edge in >> fluorescence data with a energy dispersive detector) could result in other >> regions being higher in value than the white line. >> >> This is a pretty horrible algorithm. It is, I think, guaranteed to find an >> obviously wrong point for a metal. Basically it works for spectra with a >> white line and it will almost certainly fail for spectra without a white >> line. >> >> Use with caution! >> >> HTH, >> B >> >> >> On 08/02/2018 01:28 AM, Hiroshi OJI wrote: >>> Dear all, >>> >>> I have a question about one of the useful function, "find white line >>> position" in Athena. >>> >>> Could anyone tell me how Athena find the white line position by this >>> function? In other words, I would like to know the algorithm to find the >>> white line position in Athena. >>> >>> Thank you very much for your help, in advance. >>> >>> Best regards, >>> >>> Hiroshi Oji >>> >>> >> >> >> > > -- > Carlo U. Segre -- Duchossois Leadership Professor of Physics > Interim Chair, Department of Chemistry > Director, Center for Synchrotron Radiation Research and Instrumentation > Illinois Institute of Technology > Voice: 312.567.3498 Fax: 312.567.3494 > segre(a)iit.edu http://phys.iit.edu/~segre segre(a)debian.org --

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Re: [Ifeffit] Artemis problem
by Abdulahad 05 Aug '18

05 Aug '18

Please upgrade your version of Demeter. First remove the old files as well. Hopefully problem get resolve. A. Ahad Department of physics Aligarh Muslim University Aligarh

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Find white line position
by Hiroshi OJI 02 Aug '18

02 Aug '18

Dear all, I have a question about one of the useful function, "find white line position" in Athena. Could anyone tell me how Athena find the white line position by this function? In other words, I would like to know the algorithm to find the white line position in Athena. Thank you very much for your help, in advance. Best regards, Hiroshi Oji -- Hiroshi Oji, PhD. NUSR & AichiSR, Japan E-mail: h.oji(a)nusr.nagoya-u.ac.jp

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Making N (coordination number) a variable.
by M Solo 01 Aug '18

01 Aug '18

Hello Is there a way in artemis to make N, coordination number, a variable to be used in GDS window? I do realize that N and ss are closely linked and do very similar things in the fit, but it seems i may need fractional (average) coordination number for one of the paths, and am fine fixing ss to see where N levels off. Thank you very much. Alex Solov

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Demeter - Athena Warning, crashing
by Alida Perez Fodich 01 Aug '18

01 Aug '18

Hello, I'm new to Athena and after following the steps to install Demeter on my mac when I run the command to launch Athena I get a warning message with the following error: 10:57:05: Name "Demeter::Templates::PT" used only once: possible typo at /opt/local/lib/perl5/vendor_perl/5.26/Text/Template.pm line 572, <DATA> line 236. 10:57:05: Name "Demeter::Templates::S" used only once: possible typo at /opt/local/lib/perl5/vendor_perl/5.26/Text/Template.pm line 572, <DATA> line 236. 10:57:05: Name "Demeter::Templates::D" used only once: possible typo at /opt/local/lib/perl5/vendor_perl/5.26/Text/Template.pm line 572, <DATA> line 236. 10:57:05: Name "Demeter::Templates::T" used only once: possible typo at /opt/local/lib/perl5/vendor_perl/5.26/Text/Template.pm line 572, <DATA> line 236. 10:57:05: Name "Demeter::Templates::F" used only once: possible typo at /opt/local/lib/perl5/vendor_perl/5.26/Text/Template.pm line 572, <DATA> line 236. 10:57:05: Name "Demeter::Templates::DS" used only once: possible typo at /opt/local/lib/perl5/vendor_perl/5.26/Text/Template.pm line 572, <DATA> line 236. After this, the only option is to press ok and the program crashes. I have updated to latest version of high Sierra (10.13.6) before installing Xcode (9.4.1) and MacPorts (2.5.3). I also tried some of the quick fixes on Athena documentation but it seems to be a different problem. Does anyone have an idea of what could be wrong? Alida.

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Demeter Installation Mac server error
by Laurane Léost 27 Jul '18

27 Jul '18

Dear all, I would like to install Demeter on Mac device. I followed all the instructions with "Installing Demeter on the Mac" in the website. But in the terminal window, when i write : "sudo port install xorg-server demeter", this message appears : "Error: Port xorg-server not found". Did someone had already receive this type of message? Or know a way to install the program. Thanks for your help. -- Laurane Léost

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ZrO2 and HfO2 EXAFS spectra
by Martin McBriarty 23 Jul '18

23 Jul '18

Friends in XAFS, Do you have any EXAFS spectra of single-phase ZrO2 or HfO2 that you'd be willing to share? In particular, I'm looking for the monoclinic (P21/c), tetragonal (P42/nmc), and orthorhombic (Pbca and Pca21) phases of each material. Bulk, interface-stabilized, pure, or lightly doped is fine. I'd prefer mu(E) spectra, but chi(k) would work as well. Thank you for any help or recommendations! Martin Martin E. McBriarty, Ph.D. Scientist III, Intermolecular Inc. San Jose, CA

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Re: [Ifeffit] Fe Standards (Naomi Intrator)
by Denis Testemale 23 Jul '18

23 Jul '18

I'm not sure my previous message went through (I think I screwed up the mailing list adress). So here we go again. Dear Naomi, I attach 2 files with the normalized spectra of Fe2+ (50mmol dissolved FeCl2 in 0.5M HCl) and Fe3+ (??mmol dissolved Fe2(SO4)3 in 2M H2SO4) in solution. In both cases iron is octahedrally coordinated to water molecules. The spectra come from 2 different experimental runs, but the calibration of the beamline was done consistently (Fe metallic foil, 1st maximum of the derivative set at 7112eV). Unfortunately the Fe3+ spectrum is only XANES. If you need EXAFS let me know, I might find something if I dig hard in my hard disk. Cheers denis Date: Tue, 10 Jul 2018 21:23:34 +0000 From: Naomi Intrator<naomii(a)princeton.edu> To:"ifeffit(a)millenia.cars.aps.anl.gov" <ifeffit(a)millenia.cars.aps.anl.gov> Subject: [Ifeffit] Fe Standards Message-ID: <A986AA38C24BCD4E9BAAC1237600734D0E517089@csgmbx217w> Content-Type: text/plain; charset="iso-8859-1" Hi all, I'm doing a project on Fe and was wondering if anyone has spectra of Fe(II) and/or Fe(III) standards they wouldn't mind sharing. I'm specifically looking for XANES of Fe2+ and Fe3+ ions in water. Thanks in advance, Naomi -- Institut Néel - CNRS http://neel.cnrs.fr/spip.php?rubrique264 +33 476 881 045

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Re: [Ifeffit] XANES from FEFF9
by manju rao 18 Jul '18

18 Jul '18

Hi Matt As I am new to FEFF, I was estimating SO2 to be equal to 1 for XANES. But I don't know if it was good to have such guess or not. By changing Exchange card from 0 0 0 0 to 0 0 0 2, I am getting a noticeable change in absorption edge. The edge showed a little shift to higher energy and also slight fall in amplitude of edge. These changes are not ignorable. So I am confused about what approach to follow. Manju Sent from my iPhone

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