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

Re: [Ifeffit] Ifeffit Digest, Vol 183, Issue 9
by Abdul Ahad 09 May '18

09 May '18

yes i m talking about the jahn teller type distortion, any hint to include in atom *A. Ahad* *--------------------* *Abdul Ahad* Junior Research Fellow *Dept of Physics* *Aligarh Muslim University* *Aligarh 202002 (U.P.), India* *http://www.researcherid.com/rid/G-8198-2018 <http://www.researcherid.com/rid/G-8198-2018>* *Email: a_ahad.rs(a)amu.ac.in <a_ahad.rs(a)amu.ac.in>, ahad(a)mailaps.org <ahad(a)mailaps.org> * On Wed, May 9, 2018 at 8:30 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: Energy Resolution (Julian Ehwald) > 2. Re: Energy Resolution (Robert Meulenberg) > 3. 4+2 model for distortion (Abdul Ahad) > 4. Re: 4+2 model for distortion (Anatoly Frenkel) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Wed, 9 May 2018 09:24:27 +0200 > From: "Julian Ehwald" <jehwald(a)gmail.com> > To: "'Carlo Segre'" <segre(a)iit.edu>, "'XAFS Analysis using Ifeffit'" > <ifeffit(a)millenia.cars.aps.anl.gov> > Subject: Re: [Ifeffit] Energy Resolution > Message-ID: <006901d3e766$c4284410$4c78cc30$(a)gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > Hi Carlo > > Thank you very much for your answer! If you say it is sufficient to use > dk=0.05, that means I would be able to collect a full EXAFS spectra (k=0 to > 12) in only 250 datapoints? That would save us a lot of time! > > Best, Julian > > -----Urspr?ngliche Nachricht----- > Von: Ifeffit [mailto:ifeffit-bounces@millenia.cars.aps.anl.gov] Im Auftrag > von Carlo Segre > Gesendet: Sonntag, 6. Mai 2018 01:07 > An: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Betreff: Re: [Ifeffit] Energy Resolution > > > Hi Julian: > > With an edge energy of 543 eV, your monochromator resolution should be at > least 0.1 eV. If you are interested in XANES, you need to take data at > this > resolution or maybe even better. ONce past the edge, there is no need to > keep that step size. If your beamline permits an EXAFS-type step scan with > steps in k-space, you want to use a dk of 0.05 which is what IFEFFIT > interpolates to. Smaller step sizes are not really useful. > > Carlo > > On Sat, 5 May 2018, Julian Ehwald wrote: > > > Dear all, > > > > > > > > This might be a very general question, but: I was wondering what > > energy resolution you typically use at beamlines to obtain your raw data > for exafs. > > Since we have limited Beamtime only and other experiments that we want > > to carry out, I was wondering what kind of resolution is common. Or > > differently: Is it predictable what happens if I for example change > > from steps of 0.2eV to 0.4eV? We want to obtain spectra up to 500eV > > above Oxygen K, if that is of relevance. > > > > Best, Julian > > > > > > -- > 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 > _______________________________________________ > 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 > > > > > ------------------------------ > > Message: 2 > Date: Wed, 9 May 2018 08:54:31 -0400 > From: Robert Meulenberg <robert.meulenberg(a)maine.edu> > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Subject: Re: [Ifeffit] Energy Resolution > Message-ID: > <CANs+nr9N7MSiYB9UGRm-a0JGd-5U8BNjKO7YVgAkM=SoRKazHA@mail. > gmail.com> > Content-Type: text/plain; charset="utf-8" > > Julian, > > Keep in mind that to get to k=12, you will need to go out to ~1100 eV. At > these energies, you will encounter just about every 1st row transition > metal L edge, and a handful of other M-edges for heavier elements. So if > you have anything else in your sample, EXAFS will probably not be > possible. That is usually why people don't try to do EXAFS analysis at the > soft x-ray energies. > > Regards, > > Rob > > > > > Robert W. Meulenberg > Associate Professor of Physics > Laboratory for Surface Science and Technology > Department of Physics and Astronomy > University of Maine > Orono, ME 04469 > phone: 207-581-2245 > email: robert.meulenberg(a)maine.edu > > On Wed, May 9, 2018 at 3:24 AM, Julian Ehwald <jehwald(a)gmail.com> wrote: > > > Hi Carlo > > > > Thank you very much for your answer! If you say it is sufficient to use > > dk=0.05, that means I would be able to collect a full EXAFS spectra (k=0 > to > > 12) in only 250 datapoints? That would save us a lot of time! > > > > Best, Julian > > > > -----Urspr?ngliche Nachricht----- > > Von: Ifeffit [mailto:ifeffit-bounces@millenia.cars.aps.anl.gov] Im > Auftrag > > von Carlo Segre > > Gesendet: Sonntag, 6. Mai 2018 01:07 > > An: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > > Betreff: Re: [Ifeffit] Energy Resolution > > > > > > Hi Julian: > > > > With an edge energy of 543 eV, your monochromator resolution should be at > > least 0.1 eV. If you are interested in XANES, you need to take data at > > this > > resolution or maybe even better. ONce past the edge, there is no need to > > keep that step size. If your beamline permits an EXAFS-type step scan > with > > steps in k-space, you want to use a dk of 0.05 which is what IFEFFIT > > interpolates to. Smaller step sizes are not really useful. > > > > Carlo > > > > On Sat, 5 May 2018, Julian Ehwald wrote: > > > > > Dear all, > > > > > > > > > > > > This might be a very general question, but: I was wondering what > > > energy resolution you typically use at beamlines to obtain your raw > data > > for exafs. > > > Since we have limited Beamtime only and other experiments that we want > > > to carry out, I was wondering what kind of resolution is common. Or > > > differently: Is it predictable what happens if I for example change > > > from steps of 0.2eV to 0.4eV? We want to obtain spectra up to 500eV > > > above Oxygen K, if that is of relevance. > > > > > > Best, Julian > > > > > > > > > > -- > > 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 > > _______________________________________________ > > 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 > > > > > > _______________________________________________ > > 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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Re: [Ifeffit] Athena programm for XAS data analysis
by Robert Gordon 08 May '18

08 May '18

changing colour: Preferences --> gnuplot --> col7 and Set a desired colour then apply and save....displayed "your value" might not update until you restart Athena, but the plot should. On Tue, May 8, 2018 at 3:07 AM, Stoll, Andreas (HIU) <andreas.stoll(a)kit.edu> wrote: > Hi Jonas, > > > first of all thank you very much for your quick answer! > > > unfortunately your suggestion is not working for my version of Athena. It > just worked for the older versions... > > > Is there another possibility? > > > Greetings > > > Andi > ------------------------------ > *Von:* Ifeffit <ifeffit-bounces(a)millenia.cars.aps.anl.gov> im Auftrag von > Wielinski, Jonas <Jonas.Wielinski(a)eawag.ch> > *Gesendet:* Dienstag, 8. Mai 2018 18:40 > *An:* XAFS Analysis using Ifeffit > *Betreff:* Re: [Ifeffit] Athena programm for XAS data analysis > > > Hi Andi, > > > > Using Athena under Windows, “Alt + J” and “Alt + K” move data groups > upwards and downwards. I hope that answers your question. > > > > Best, > > Jonas > > > > *From:* Ifeffit [mailto:ifeffit-bounces@millenia.cars.aps.anl.gov] *On > Behalf Of *Stoll, Andreas (HIU) > *Sent:* Dienstag, 8. Mai 2018 10:12 > *To:* ifeffit(a)millenia.cars.aps.anl.gov > *Subject:* [Ifeffit] Athena programm for XAS data analysis > > > > Hi, > > > > I´m using Athena Version 0.9.26 to analyse my XAS data. > > > > Is it possible to change the order of the imported data in the list after > importing them? Or at least change the colour of the plotted data? > Currently one of my standards is plotted in yellow and that is not really > good... > > > > Thanks in advance! > > > > Greetings > > > > Andi > > _______________________________________________ > 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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Athena programm for XAS data analysis
by Stoll, Andreas (HIU) 08 May '18

08 May '18

Hi, I´m using Athena Version 0.9.26 to analyse my XAS data. Is it possible to change the order of the imported data in the list after importing them? Or at least change the colour of the plotted data? Currently one of my standards is plotted in yellow and that is not really good... Thanks in advance! Greetings Andi

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Re: [Ifeffit] o exafs
by fred.mosselmans＠diamond.ac.uk 05 May '18

05 May '18

Hi Julian, First you'll do well to collect o k exafs to 500 evening, second exafs data is typically except on qexafs beamline collected in k space steps i.e. proportional to E squared spacing starting at the edge position. Hence 0.4 evening is a very small step for exafs NOT xanes. If your beamline doesn't do k space scanning you can simulate it with several fixed eV step regions the step increasing as you get further from the edge. Also normally you would increase the time per point as you get further from the edge as the xafs signal compared to the background dies off Best Regards Fred Sent from BlueMail<http://www.bluemail.me/r?b=12874> On 5 May 2018, at 18:02, ifeffit-request(a)millenia.cars.aps.anl.gov<mailto:ifeffit-request@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. Energy Resolution (Julian Ehwald) ________________________________ Message: 1 Date: Sat, 5 May 2018 12:01:26 +0200 From: "Julian Ehwald" <jehwald(a)gmail.com> To: "'XAFS Analysis using Ifeffit'" <ifeffit(a)millenia.cars.aps.anl.gov> Subject: [Ifeffit] Energy Resolution Message-ID: <000a01d3e458$086925c0$193b7140$(a)gmail.com> Content-Type: text/plain; charset="us-ascii" Dear all, This might be a very general question, but: I was wondering what energy resolution you typically use at beamlines to obtain your raw data for exafs. Since we have limited Beamtime only and other experiments that we want to carry out, I was wondering what kind of resolution is common. Or differently: Is it predictable what happens if I for example change from steps of 0.2eV to 0.4eV? We want to obtain spectra up to 500eV above Oxygen K, if that is of relevance. Best, Julian

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IIT/APS XAFS School - still have openings
by Carlo Segre 04 May '18

04 May '18

Greetings, All some slots are still open for the APS/IIT 2018 XAFS Summer School, July 8-12, in Chicago: see attached description. If you wish to participate, please email bunker(a)iit.edu <mailto:bunker@iit.edu> with subject line "XAFS School 2018". Grant Bunker -- 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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Se reference XANES
by desmau 01 May '18

01 May '18

Hello everyone, would anybody have a reference XANES spectrum of Se in Selenocysteine or of Se in bacteria ? Thanks a lot in advance for your help. Best regards -- Morgane DESMAU Doctorant/PhD student Institut de Physique du Globe de Paris Équipe de Géochimie des Eaux 1, rue Jussieu - 75238 Paris cedex 05 Mail: desmau(a)ipgp.fr Phone: +33 1 83 95 77 33

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Atoms with Z bigger than 94 are missing
by Kathy Dardenne 30 Apr '18

30 Apr '18

Hello, I just notice that feff6 in Athena from the last versions of Demeter (including the 0.9.26) did not accept Z value above 94 (Pu) anymore. I wanted to fit AM L3 data and got error message from FEFF that it was not possible. Changing Am Z to 94 solves the problem. Is it possible to get Am (Z=95) and Cm (Z=96) implemented in feff again? I am aware that using Z=94 for simulation of Am and Cm will likely yields similar results, by just replacing the Z in the atom output. But if it is possible without too much effort it will be nice to have. Thanks a lot. Cheers Kathy Dardenne

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Reference spectrum
by Lorenzo Stievano 27 Apr '18

27 Apr '18

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EXAFS fitting for regular & distorted monoclinic
by Ashwani Kumar 26 Apr '18

26 Apr '18

Hello everyone, I am new to the mailing list. i am Fitting data of regular and distorted ( from irradiation) NBS glass doped with Hafnium. Literature available Hafnia (monoclinic) data is taken as standard model to fit the data (monoclinic) of regular glass. Now i want to fit the distorted glass data with exafs result of regular glass data as standard model. or will it be ok , to also fit the distorted glass data with hafnia as standard model. . thanks A kumar

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Cannot update Demeter to version 0.9.26 in MacPorts
by Fowler, Joseph W. (Assoc) 25 Apr '18

25 Apr '18

Hi Bruce, I’m posing this question to you in front of the whole mailing list, just in case someone out there can help us both. As you know, I’m the official Macports maintainer of the port demeter, in spite of my near-complete ignorance of how either Perl or Macports work. In February, I filed a Macports ticket to make their preferred perl (5.26) work with Demeter 0.9.25. It was a simple matter of adding the “-I.” argument, as you pointed out to me. They pulled my changes, or whatever they do over there. My next step is to update the Macports package information to upgrade from Demeter 0.9.25 to 0.9.26. I am having a problem when I try to build Demeter 0.9.26, however. The “./Build install” command says it cannot find or copy ‘src/Ifeffit.dylib’. Do the following give you any clues about why that might be? This might be too little information, but as you said, “ask early”. The following text shows how it goes when I try to build within the macports structure. I get the same error, though, when I clone the git repository, cd into it, run “perl -I. Build.PL”, and then try to run “sudo ./Build install”. It looks as if somehow an ifeffit directory variable is not being initialized properly in line 308 of DemeterBuilder.pm. If you or anyone can help me to solve this problem, then I ought to be able to change the Macports port to provide Demeter 0.9.26. Many thanks. Joe Fowler NIST Boulder Labs fowlerj@817jfmac:demeter-0.9.26$ ll /opt/local/lib/perl5/site_perl/5.26/darwin-thread-multi-2level/auto/Ifeffit/Ifeffit.dylib -r-xr-xr-x 1 macports wheel 33008 Mar 5 09:05 /opt/local/lib/perl5/site_perl/5.26/darwin-thread-multi-2level/auto/Ifeffit/Ifeffit.dylib fowlerj@817jfmac:demeter-0.9.26$ port installed ifeffit The following ports are currently installed: ifeffit @1.2.13_5+gcc7 (active) [Mac ports would normally run the following commands within its build script, of course. But I am isolating the failed command to see if makes more sense this way.] fowlerj@817jfmac:demeter-0.9.26$ pushd /opt/local/var/macports/build/_opt_local_var_macports_sources_rsync.macports.org_macports_release_tarballs_ports_science_demeter/demeter/work/demeter-0.9.26 fowlerj@817jfmac:demeter-0.9.26$ sudo ./Build install Use of uninitialized value $iffdir in pattern match (m//) at DemeterBuilder.pm line 308. Simple test for presence of gnuplot ---> found it! Using gnuplot with the wxt terminal. Building Demeter Can't copy('src/Ifeffit.dylib', 'blib/arch/auto/Ifeffit/Ifeffit.dylib'): No such file or directory at /opt/local/lib/perl5/vendor_perl/5.26/Module/Build/Base.pm line 5601.

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