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

Error bars reported in the curve-fitting analysis in Artemis
by Hiroshi Oji 19 Dec '08

19 Dec '08

Dear all, Could someone tell me how the uncertainities in the fitted variables are estimated in the curve-fitting analysis in Artemis? Thank you very much in advance for your help. Hiroshi Oji -- ========================================================= 　Hiroshi Oji, Dr. Industrial Application Division Japan Synchrotron Radiation Research Institute (JASRI) 1-1-1 Kouto, Sayo-cho Sayo-gun, Hyogo 679-5198 JAPAN E-mail oji-h(a)spring8.co.jp =========================================================

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Problems with feff and crystallographic data
by Hashem Stietiya 19 Dec '08

19 Dec '08

Hello! I was using Artemis to run feff and generate paths from hydrotalcite. However, it failed to run and an error message indicated that there is something wrong with the crystallographic data. I used the crystallographic data of hydrotalcite from different sources, but encountered the same problem. Can you please help identify the problem and run feff? Please find attached the crystallographic data for hydrotalcite. I appreciate your help. Regards, Hashem Stietiya Louisiana State University

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New windows update
by Matt Newville 16 Dec '08

16 Dec '08

Hi Folks, Bruce and I put together a new Windows updater, and it is now posted and available for download. This should fix several small problems with athena and artemis. It should also fix problems that several people have noticed with the previous update. After the update, the versions should be Athena 0.8.058 Artemis 0.8.013 Ifeffit 1.2.11c If you have any trouble with this update not working to install and run the latest versions, please let us know. --Matt

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fitting ReO2
by Edward L. Kunkes 16 Dec '08

16 Dec '08

Hi everyone, I am trying to do a first shell fit of ReO2 – where there are 2 different Re-O distances in the first coordination shell. Does anyone have an .atoms file or structural information for this material that they would be willing to share ? Thank you very much for your help. -Edward Kunkes Research Assistant Department of Chemical Engineering University of Wisconsin-Madison

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how can i call the function of Athena or Artemis in Python
by goodhei8＠gmail.com 04 Dec '08

04 Dec '08

Such as I want to call calibrate or merge function of Athena in python. Can python glue them together? any document? Jack Song

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How to generate ATOMS file
by milena filadelpho coutinho 04 Dec '08

04 Dec '08

Dear all, I have a simple question.I would like to generate input file (ATOMS) to IFEFFIT. What I have to do? I am still begining my application in EXAFS. thanks Milena. _________________________________________________________________ Confira vídeos com notícias do NY Times, gols direto do Lance, videocassetadas e muito mais no MSN Video! http://video.msn.com/?mkt=pt-br

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remove text
by Guvenc Akgul (gakgul) 02 Dec '08

02 Dec '08

dear all, i have a simple question.I would like to remove texts on graphics window at athena.what can i do this?? thanks guvenc

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Re: [Ifeffit] about wolframite crystallographic file (Ravel, Bruce)
by Yordy Licea Fonseca 25 Nov '08

25 Nov '08

Hi all, In my case, Artemis version 0.8.012 (c), the error in Echo is just: "Artemis trapped one or more errors! Error message dumped to screen." Thank you very much, the problem is solved the way Dominik and Carl have suggested. Best regards, Yordy 2008/11/17 <ifeffit-request(a)millenia.cars.aps.anl.gov> > 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: about wolframite crystallographic file (Ravel, Bruce) > 2. Re: about wolframite crystallographic file (Dominik Samuelis) > 3. Re: about wolframite crystallographic file (Ponader, Carl W Dr) > 4. Re: [PGPLOT build problem] Upgrading to ifeffit-1.2.11b on > Ubuntu from source (Mauro Rovezzi) > 5. Re: [PGPLOT build problem] Upgrading to ifeffit-1.2.11b on > Ubuntu from source (Carlo Segre) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Mon, 17 Nov 2008 09:16:25 -0500 > From: "Ravel, Bruce" <bravel(a)bnl.gov> > Subject: Re: [Ifeffit] about wolframite crystallographic file > To: "XAFS Analysis using Ifeffit" <ifeffit(a)millenia.cars.aps.anl.gov> > Message-ID: <8FA2653072F45348BC6E32FEB95CDC62D3D1(a)exchangemb5.bnl.gov> > Content-Type: text/plain; charset="iso-8859-1" > > > Yordy, > > I'll look into this when I get a chance, but that might not be until later > in the week (I am on travel at the moment). > > B > > -- > Bruce Ravel ----------------------------------- bravel(a)bnl.gov > > National Institute of Standards and Technology > Synchrotron Methods Group at Brookhaven National Laboratory > Building 535A > Upton NY, 11973 > > My homepage: http://cars9.uchicago.edu/~ravel > EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/ > > > > > -----Original Message----- > From: ifeffit-bounces(a)millenia.cars.aps.anl.gov on behalf of Yordy Licea > Fonseca > Sent: Sat 11/15/2008 6:36 PM > To: ifeffit(a)millenia.cars.aps.anl.gov > Subject: [Ifeffit] about wolframite crystallographic file > > Hi all, > > As soon as I load this attached CIF crystallographic file from ISCD in > Artemis0.8.012 the software says: > "Artemis trapped one or more errors! Error message dumped to screen." > I can`t go on runnig Atoms as it seems to be a problem with the file. I > have > read the suggestion made in FAQ, but I can not manage to find the error. > Could you help me, please? > It would be nice once the problem been fixed to add this structure to > Matt's > atoms.inp database. > > Thanks you very much, Yordy > > -- > Yordy E. Licea Fonseca > Departamento de F?sico-Qu?mica > Instituto de Qu?mica-IQ/UFRJ > Laborat?rio de Cat?lise Heterog?nea > Rio de Janeiro, RJ, CEP 21.949-909 > Brasil > Email: yliceafonseca(a)gmail.com > >

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Re: [Ifeffit] Hexagonal WO3 (Carlo Segre)
by Yordy Licea Fonseca 25 Nov '08

25 Nov '08

Hi Carlo and Ying, Does it means that if the sample is a random solid solution at experimental temperature, in principle, you would be able to simulate the EXAFS spectra whichever be the Mo/W ratio in the second shell coordination in the Feff.inp, am I right? Thanks, Yordy 2008/11/18 <ifeffit-request(a)millenia.cars.aps.anl.gov> > 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: [PGPLOT build problem] Upgrading to ifeffit-1.2.11b on > Ubuntu from source (Matt Newville) > 2. Ifeffit 1.2.11c (was Re: [PGPLOT build problem] Upgrading to > ifeffit-1.2.11b on Ubuntu from source) (Matt Newville) > 3. Re: Ifeffit 1.2.11c (was Re: [PGPLOT build problem] Upgrading > to ifeffit-1.2.11b on Ubuntu from source) (Carlo Segre) > 4. Re: Ifeffit 1.2.11c (was Re: [PGPLOT build problem] Upgrading > to ifeffit-1.2.11b on Ubuntu from source) (Matt Newville) > 5. Hexagonal WO3 (Ying Zhou, Anorganisch-Chemisches Inst.) > 6. Re: Hexagonal WO3 (Carlo Segre) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Mon, 17 Nov 2008 12:30:20 -0600 > From: "Matt Newville" <newville(a)cars.uchicago.edu> > Subject: Re: [Ifeffit] [PGPLOT build problem] Upgrading to > ifeffit-1.2.11b on Ubuntu from source > To: "XAFS Analysis using Ifeffit" <ifeffit(a)millenia.cars.aps.anl.gov> > Message-ID: > <b8522e3d0811171030o2db1e183va43b9dcb4d99705e(a)mail.gmail.com> > Content-Type: text/plain; charset=ISO-8859-1 > > Hi, > > This is my fault... and I apologize for the sloppiness and for being > late in fixing this. I've been mixing 'development/testing' and > 'production' versions, and haven't been very good at keeping them > cleanly separated. I think I have this mostly under control now, > but I will have to work on a decent "test suite". > > I think I found another reason to make a 1.2.11c version too, that the > mixing of "devel" and "production" > caused an experiment in how fitting was done to be the default, so > that the reported chi-square doesn't actually match the documentation > (instead of summing real and imaginary parts, it sums real and > magnitude components of the misfit, which is part of an experiment to > see how Feff8.5 worked for XAFS. Using Magnitude as well Phase for > another way to report chi-square and misfits is potentially a useful > approach, but it's not what is documented. Anyway, mixing devel and > production versions like this (for the past couple years, really) is > very sloppy on my part, and I apologize again. > > I actually have an ubuntu box now, though I built pgplot from source, > and have never made a .deb file. > There is a new source kit at > http://cars.uchicago.edu/~ifeffit/src/ifeffit-1.2.11c.tar.gz I'll > post this to sourceforge this afternoon, and I'll also make a new DLL > for Windows and post all of these on the download page. I'll also make > a new updater for Windows. > > --Matt > > > On Mon, Nov 17, 2008 at 10:07 AM, Mauro Rovezzi <rovezzi(a)esrf.fr> wrote: > > Carlo Segre wrote: > >> > >> Hi Mauro: > >> > >> I have now produced a package of ifeffit 1.2.11b. It is in Debian > >> unstable and available for Ubuntu intrepid and jaunty in my repository > >> > >> deb http://debian-xray.iit.edu intrepid main contrib non-free > > > > Carlo, > > > > Thank you very much for the package. > > > > Actually, I was able to build/install ifeffit 1.2.11b from source but > > not able to build than the Perl/Python wrappers and so no Horae&Friends > > from Bruce SVN. > > > > Well, now I have "pgplot5", "ifeffit", "perl-ifeffit" and > > "python-ifeffit" from binaries and "libperlxray" "horae" and "demeter" > > built from source (Bruce SVN). > > > > Everything seems fine but I still do not understand why ifeffit 1.2.11 > > has all these "IFF str = *" output as stated also by Gareth in his > > "Ifeffit 1.2.11b terminal output" post. Is it normal? > > > > Cheers, > > Mauro > > _______________________________________________ > > Ifeffit mailing list > > Ifeffit(a)millenia.cars.aps.anl.gov > > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > > > > > > > ------------------------------ > > Message: 2 > Date: Mon, 17 Nov 2008 17:06:35 -0600 > From: "Matt Newville" <newville(a)cars.uchicago.edu> > Subject: [Ifeffit] Ifeffit 1.2.11c (was Re: [PGPLOT build problem] > Upgrading to ifeffit-1.2.11b on Ubuntu from source) > To: "XAFS Analysis using Ifeffit" <ifeffit(a)millenia.cars.aps.anl.gov> > Message-ID: > <b8522e3d0811171506h438ba6abke90121bbb1744818(a)mail.gmail.com> > Content-Type: text/plain; charset=ISO-8859-1 > > Hi Folks, > > I've uploaded source kits for Ifeffit 1.2.11c to the cars.uchicago.edu > and sourceforge.net download sites. > > I have a Windows dll made for this bug fix version. If anyone is > interested, this is currently at > http://cars.uchicago.edu/~ifeffit/updates/011/bin/ifeffit_12.dll > > This should be a drop-in replacement for the > IFEFFIT_DIR\bin\ifeffit_12.dll on your system. > Artemis.exe will not be updated from this dll, as it has this dlls > "compiled in". Bruce will have to make a new Artemis.exe, and then > we'll make a automatic update. > > Sorry for all the trouble, > > --Matt > > > On Mon, Nov 17, 2008 at 12:30 PM, Matt Newville > <newville(a)cars.uchicago.edu> wrote: > > Hi, > > > > This is my fault... and I apologize for the sloppiness and for being > > late in fixing this. I've been mixing 'development/testing' and > > 'production' versions, and haven't been very good at keeping them > > cleanly separated. I think I have this mostly under control now, > > but I will have to work on a decent "test suite". > > > > I think I found another reason to make a 1.2.11c version too, that the > > mixing of "devel" and "production" > > caused an experiment in how fitting was done to be the default, so > > that the reported chi-square doesn't actually match the documentation > > (instead of summing real and imaginary parts, it sums real and > > magnitude components of the misfit, which is part of an experiment to > > see how Feff8.5 worked for XAFS. Using Magnitude as well Phase for > > another way to report chi-square and misfits is potentially a useful > > approach, but it's not what is documented. Anyway, mixing devel and > > production versions like this (for the past couple years, really) is > > very sloppy on my part, and I apologize again. > > > > I actually have an ubuntu box now, though I built pgplot from source, > > and have never made a .deb file. > > There is a new source kit at > > http://cars.uchicago.edu/~ifeffit/src/ifeffit-1.2.11c.tar.gz I'll > > post this to sourceforge this afternoon, and I'll also make a new DLL > > for Windows and post all of these on the download page. I'll also make > > a new updater for Windows. > > > > --Matt > > > > > > On Mon, Nov 17, 2008 at 10:07 AM, Mauro Rovezzi <rovezzi(a)esrf.fr> wrote: > >> Carlo Segre wrote: > >>> > >>> Hi Mauro: > >>> > >>> I have now produced a package of ifeffit 1.2.11b. It is in Debian > >>> unstable and available for Ubuntu intrepid and jaunty in my repository > >>> > >>> deb http://debian-xray.iit.edu intrepid main contrib non-free > >> > >> Carlo, > >> > >> Thank you very much for the package. > >> > >> Actually, I was able to build/install ifeffit 1.2.11b from source but > >> not able to build than the Perl/Python wrappers and so no Horae&Friends > >> from Bruce SVN. > >> > >> Well, now I have "pgplot5", "ifeffit", "perl-ifeffit" and > >> "python-ifeffit" from binaries and "libperlxray" "horae" and "demeter" > >> built from source (Bruce SVN). > >> > >> Everything seems fine but I still do not understand why ifeffit 1.2.11 > >> has all these "IFF str = *" output as stated also by Gareth in his > >> "Ifeffit 1.2.11b terminal output" post. Is it normal? > >> > >> Cheers, > >> Mauro > >> _______________________________________________ > >> Ifeffit mailing list > >> Ifeffit(a)millenia.cars.aps.anl.gov > >> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > >> > >> > > > > > ------------------------------ > > Message: 3 > Date: Mon, 17 Nov 2008 20:03:06 -0600 (CST) > From: Carlo Segre <segre(a)iit.edu> > Subject: Re: [Ifeffit] Ifeffit 1.2.11c (was Re: [PGPLOT build problem] > Upgrading to ifeffit-1.2.11b on Ubuntu from source) > To: Matt Newville <newville(a)cars.uchicago.edu> > Cc: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Message-ID: <alpine.DEB.2.00.0811172002240.3650(a)hydride.iit.edu> > Content-Type: text/plain; charset=us-ascii; format=flowed > > > Debian packages have been uploaded to unstable and I am in the process of > building Ubuntu packages for my repository. i expect that they will be up > tonight. > > carlo > > On Mon, 17 Nov 2008, Matt Newville wrote: > > > Hi Folks, > > > > I've uploaded source kits for Ifeffit 1.2.11c to the cars.uchicago.edu > > and sourceforge.net download sites. > > > > I have a Windows dll made for this bug fix version. If anyone is > > interested, this is currently at > > http://cars.uchicago.edu/~ifeffit/updates/011/bin/ifeffit_12.dll > > > > This should be a drop-in replacement for the > > IFEFFIT_DIR\bin\ifeffit_12.dll on your system. > > Artemis.exe will not be updated from this dll, as it has this dlls > > "compiled in". Bruce will have to make a new Artemis.exe, and then > > we'll make a automatic update. > > > > Sorry for all the trouble, > > > > --Matt > > > > > > On Mon, Nov 17, 2008 at 12:30 PM, Matt Newville > > <newville(a)cars.uchicago.edu> wrote: > >> Hi, > >> > >> This is my fault... and I apologize for the sloppiness and for being > >> late in fixing this. I've been mixing 'development/testing' and > >> 'production' versions, and haven't been very good at keeping them > >> cleanly separated. I think I have this mostly under control now, > >> but I will have to work on a decent "test suite". > >> > >> I think I found another reason to make a 1.2.11c version too, that the > >> mixing of "devel" and "production" > >> caused an experiment in how fitting was done to be the default, so > >> that the reported chi-square doesn't actually match the documentation > >> (instead of summing real and imaginary parts, it sums real and > >> magnitude components of the misfit, which is part of an experiment to > >> see how Feff8.5 worked for XAFS. Using Magnitude as well Phase for > >> another way to report chi-square and misfits is potentially a useful > >> approach, but it's not what is documented. Anyway, mixing devel and > >> production versions like this (for the past couple years, really) is > >> very sloppy on my part, and I apologize again. > >> > >> I actually have an ubuntu box now, though I built pgplot from source, > >> and have never made a .deb file. > >> There is a new source kit at > >> http://cars.uchicago.edu/~ifeffit/src/ifeffit-1.2.11c.tar.gz I'll > >> post this to sourceforge this afternoon, and I'll also make a new DLL > >> for Windows and post all of these on the download page. I'll also make > >> a new updater for Windows. > >> > >> --Matt > >> > >> > >> On Mon, Nov 17, 2008 at 10:07 AM, Mauro Rovezzi <rovezzi(a)esrf.fr> > wrote: > >>> Carlo Segre wrote: > >>>> > >>>> Hi Mauro: > >>>> > >>>> I have now produced a package of ifeffit 1.2.11b. It is in Debian > >>>> unstable and available for Ubuntu intrepid and jaunty in my repository > >>>> > >>>> deb http://debian-xray.iit.edu intrepid main contrib non-free > >>> > >>> Carlo, > >>> > >>> Thank you very much for the package. > >>> > >>> Actually, I was able to build/install ifeffit 1.2.11b from source but > >>> not able to build than the Perl/Python wrappers and so no Horae&Friends > >>> from Bruce SVN. > >>> > >>> Well, now I have "pgplot5", "ifeffit", "perl-ifeffit" and > >>> "python-ifeffit" from binaries and "libperlxray" "horae" and "demeter" > >>> built from source (Bruce SVN). > >>> > >>> Everything seems fine but I still do not understand why ifeffit 1.2.11 > >>> has all these "IFF str = *" output as stated also by Gareth in his > >>> "Ifeffit 1.2.11b terminal output" post. Is it normal? > >>> > >>> Cheers, > >>> Mauro > >>> _______________________________________________ > >>> Ifeffit mailing list > >>> Ifeffit(a)millenia.cars.aps.anl.gov > >>> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > >>> > >>> > >> > > _______________________________________________ > > Ifeffit mailing list > > Ifeffit(a)millenia.cars.aps.anl.gov > > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > > > > -- > Carlo U. Segre -- Professor of Physics > Associate Dean for Special Projects, Graduate College > Illinois Institute of Technology > Voice: 312.567.3498 Fax: 312.567.3494 > segre(a)iit.edu http://www.iit.edu/~segre segre(a)debian.org > > > ------------------------------ > > Message: 4 > Date: Mon, 17 Nov 2008 21:10:51 -0600 > From: "Matt Newville" <newville(a)cars.uchicago.edu> > Subject: Re: [Ifeffit] Ifeffit 1.2.11c (was Re: [PGPLOT build problem] > Upgrading to ifeffit-1.2.11b on Ubuntu from source) > To: segre(a)agni.phys.iit.edu > Cc: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Message-ID: > <b8522e3d0811171910p4509bdacn3dc6ed65606d9580(a)mail.gmail.com> > Content-Type: text/plain; charset=ISO-8859-1 > > Thanks, Carlo! > > --Matt > > > > > On Mon, Nov 17, 2008 at 8:03 PM, Carlo Segre <segre(a)iit.edu> wrote: > > > > Debian packages have been uploaded to unstable and I am in the process of > > building Ubuntu packages for my repository. i expect that they will be > up > > tonight. > > > > carlo > > > > On Mon, 17 Nov 2008, Matt Newville wrote: > > > >> Hi Folks, > >> > >> I've uploaded source kits for Ifeffit 1.2.11c to the cars.uchicago.edu > >> and sourceforge.net download sites. > >> > >> I have a Windows dll made for this bug fix version. If anyone is > >> interested, this is currently at > >> http://cars.uchicago.edu/~ifeffit/updates/011/bin/ifeffit_12.dll > >> > >> This should be a drop-in replacement for the > >> IFEFFIT_DIR\bin\ifeffit_12.dll on your system. > >> Artemis.exe will not be updated from this dll, as it has this dlls > >> "compiled in". Bruce will have to make a new Artemis.exe, and then > >> we'll make a automatic update. > >> > >> Sorry for all the trouble, > >> > >> --Matt > >> > >> > >> On Mon, Nov 17, 2008 at 12:30 PM, Matt Newville > >> <newville(a)cars.uchicago.edu> wrote: > >>> > >>> Hi, > >>> > >>> This is my fault... and I apologize for the sloppiness and for being > >>> late in fixing this. I've been mixing 'development/testing' and > >>> 'production' versions, and haven't been very good at keeping them > >>> cleanly separated. I think I have this mostly under control now, > >>> but I will have to work on a decent "test suite". > >>> > >>> I think I found another reason to make a 1.2.11c version too, that the > >>> mixing of "devel" and "production" > >>> caused an experiment in how fitting was done to be the default, so > >>> that the reported chi-square doesn't actually match the documentation > >>> (instead of summing real and imaginary parts, it sums real and > >>> magnitude components of the misfit, which is part of an experiment to > >>> see how Feff8.5 worked for XAFS. Using Magnitude as well Phase for > >>> another way to report chi-square and misfits is potentially a useful > >>> approach, but it's not what is documented. Anyway, mixing devel and > >>> production versions like this (for the past couple years, really) is > >>> very sloppy on my part, and I apologize again. > >>> > >>> I actually have an ubuntu box now, though I built pgplot from source, > >>> and have never made a .deb file. > >>> There is a new source kit at > >>> http://cars.uchicago.edu/~ifeffit/src/ifeffit-1.2.11c.tar.gz I'll > >>> post this to sourceforge this afternoon, and I'll also make a new DLL > >>> for Windows and post all of these on the download page. I'll also make > >>> a new updater for Windows. > >>> > >>> --Matt > >>> > >>> > >>> On Mon, Nov 17, 2008 at 10:07 AM, Mauro Rovezzi <rovezzi(a)esrf.fr> > wrote: > >>>> > >>>> Carlo Segre wrote: > >>>>> > >>>>> Hi Mauro: > >>>>> > >>>>> I have now produced a package of ifeffit 1.2.11b. It is in Debian > >>>>> unstable and available for Ubuntu intrepid and jaunty in my > repository > >>>>> > >>>>> deb http://debian-xray.iit.edu intrepid main contrib non-free > >>>> > >>>> Carlo, > >>>> > >>>> Thank you very much for the package. > >>>> > >>>> Actually, I was able to build/install ifeffit 1.2.11b from source but > >>>> not able to build than the Perl/Python wrappers and so no > Horae&Friends > >>>> from Bruce SVN. > >>>> > >>>> Well, now I have "pgplot5", "ifeffit", "perl-ifeffit" and > >>>> "python-ifeffit" from binaries and "libperlxray" "horae" and "demeter" > >>>> built from source (Bruce SVN). > >>>> > >>>> Everything seems fine but I still do not understand why ifeffit 1.2.11 > >>>> has all these "IFF str = *" output as stated also by Gareth in his > >>>> "Ifeffit 1.2.11b terminal output" post. Is it normal? > >>>> > >>>> Cheers, > >>>> Mauro > >>>> _______________________________________________ > >>>> Ifeffit mailing list > >>>> Ifeffit(a)millenia.cars.aps.anl.gov > >>>> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > >>>> > >>>> > >>> > >> _______________________________________________ > >> Ifeffit mailing list > >> Ifeffit(a)millenia.cars.aps.anl.gov > >> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > >> > > > > -- > > Carlo U. Segre -- Professor of Physics > > Associate Dean for Special Projects, Graduate College > > Illinois Institute of Technology > > Voice: 312.567.3498 Fax: 312.567.3494 > > segre(a)iit.edu http://www.iit.edu/~segre segre(a)debian.org > > > > > > > ------------------------------ > > Message: 5 > Date: Tue, 18 Nov 2008 17:20:24 +0100 > From: "Ying Zhou, Anorganisch-Chemisches Inst." <ying.zhou(a)aci.uzh.ch> > Subject: [Ifeffit] Hexagonal WO3 > To: ifeffit(a)millenia.cars.aps.anl.gov > Message-ID: <web-16292974(a)idmailbe2b.unizh.ch> > Content-Type: text/plain;charset=iso-8859-1;format="flowed" > > Dear All > > Recently, I got one compound, W/Mo oxide, which has the similar structure > with hexagonal WO3. We tested the EXAFS of W L3 edge and Mo K edge of this > compound. So, we use the hexagonal WO3 model to refine the structure of our > compounds. My question is that how can I get the FEFF file of this > compound. > Can I directly change some of W to Mo in FEFF file? or Do I need to add the > Mo in the atom file? I do appreciate your help. > > Best wishes > Ying > > > ------------------------------ > > Message: 6 > Date: Tue, 18 Nov 2008 10:33:35 -0600 (CST) > From: Carlo Segre <segre(a)iit.edu> > Subject: Re: [Ifeffit] Hexagonal WO3 > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Message-ID: <alpine.DEB.2.00.0811181023390.19806(a)oxide.phys.iit.edu> > Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed > > > Hi Ying: > > On Tue, 18 Nov 2008, Ying Zhou, Anorganisch-Chemisches Inst. wrote: > > > Dear All > > > > Recently, I got one compound, W/Mo oxide, which has the similar structure > > with hexagonal WO3. We tested the EXAFS of W L3 edge and Mo K edge of > this > > compound. So, we use the hexagonal WO3 model to refine the structure of > our > > compounds. My question is that how can I get the FEFF file of this > compound. > > Can I directly change some of W to Mo in FEFF file? or Do I need to add > the > > Mo in the atom file? I do appreciate your help. > > > > There are several ways to do this, depending on what you are trying to > find out. If you change W to Mo in the atoms input file than you are > really making MoO3. What it seems like you need to do is to generate the > FEFF input file from the WO3 structure, then replace the central atom with > Mo. This will give you the first path which is likely oxygen. The second > longest set of paths are likely to be W/Mo and you can do two things, one > is to generate a FEFF calculation with W in this position and then make a > second calculation with Mo and use both paths to fit the Mo environment. > You will have to be careful about multiplicities though since by starting > with the WO3 structure, you are assuming some degeneracies in the paths. > The advantage is that you potentially have some multiple scatteing paths > available to use. > > Another approach is to generate the FEFF input file from WO3, look at the > near neighbors and then generate some "quick first shell" paths for the > nearest neighbor (oxygen) and then two fro the next near neighbor (one > with W and one with Mo). The difference here is that you now have > uncorrelated paths with no implied degeneracies. You cannot use this to > fit multiple scattering paths. > > I guess that my approach would be to start with the latter, more simple > approach first to try to understand the problem. If I see that the > environment looks like it is possible to fit with multiple scattering, I > would move to the first approach, being careful to realize that in a solid > sloution compound, the occupancy of the second shell of metal atoms is > probably random and not perfectly ordered like a FEFF input file with > substitutions would be. > > Hope this helps. > > Carlo > > -- > Carlo U. Segre -- Professor of Physics > Associate Dean for Special Projects, Graduate College > Illinois Institute of Technology > Voice: 312.567.3498 Fax: 312.567.3494 > segre(a)iit.edu http://www.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 > > > End of Ifeffit Digest, Vol 69, Issue 13 > *************************************** > -- Yordy E. Licea Fonseca Departamento de Físico-Química Instituto de Química-IQ/UFRJ Laboratório de Catálise Heterogênea Rio de Janeiro, RJ, CEP 21.949-909 Brasil Email: yliceafonseca(a)gmail.com

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Athena problem with integration in Difference of Normalized Spectra (norm(E))
by Zajac, Dariusz 19 Nov '08

19 Nov '08

Hi All, first - I am using Athena 0.8.054 under Windows XP and Adam 0.8.057 under Linux We have checked this problem at 2 computers. I played a little bit with Analysis function - Difference Spectra - norm(E) It works fine when I work with one group - it plots spectrum, difference and program computes the difference and the integral. Now, I want to do the same for marked groups - it computes and makes as new groups the difference spectra. If I want to compute also integrals for marked groups program does not execute operation. Simply it does nothing, or tries to do something with the first marked group, but without result. the error message from shell window is like that: for Athena 0.8.057 Linux: Tk::Error: Can't upgrade that kind of scalar at /usr/bin/athena line 12950. main::diff_marked at /usr/bin/athena line 12950 main::__ANON__ at /usr/bin/athena line 12614 Tk callback for .frame1.frame1.frame2.button Tk::__ANON__ at /usr/lib/perl5/vendor_perl/5.8.8/i386-linux-thread-multi/Tk.pm line 250 Tk::Button::butUp at /usr/lib/perl5/vendor_perl/5.8.8/i386-linux-thread-multi/Tk/Button.pm line 175 <ButtonRelease-1> (command bound to event) and for Athena 0.8.054 Windows Tk::Error: Can't upgrade that kind of scalar at athena line 12863. main::diff_marked at athena line 12863 main::__ANON__ at athena line 12527 Tk callback for .frame1.frame2.frame2.button Tk::__ANON__ at /PerlApp/Tk.pm line 252 Tk::Button::butUp at /PerlApp/Tk/Button.pm line 111 <ButtonRelease-1> (command bound to event) cheers darek and adam ------------------------------------------------------------------------ dr. Zajac Dariusz A. Deutsches Elektronen-Synchrotron -Hasylab phone: +49-40-8998-2932 Notkestr. 85 fax: +49-40-8998-2787 22607 Hamburg e-mail: dariusz.zajac(a)desy.de Germany ------------------------------------------------------------------------

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