January 2006 - Ifeffit - millenia.cars.aps.anl.gov

Enabling auto-updater for Artemis etc on startup (Windows)
by Simon Granville 19 Jan '06

19 Jan '06

Hello and Happy New Year all, my first of possibly many questions to this list (so please be gentle!) should hopefully be an easy one. When at Matt's iFEFFIT session in Melbourne at the start of December, I changed something in the updater.inifile (in the config directory of ifeffit) so that Artemis and Athena didn't attempt to look for updates when those programs are started. Of course I did this from a hint by Matt - now I'd quite like to reenable that auo-update and I don't know what to change. I know there's a newer version or two out there (my Artemis version is 0.8.002). Here's what my updater.ini file looks like [updater] next_checktime = tomorrow update_site = http://cars9.uchicago.edu/ifeffit/updates/ timestamp = 1137635213.22 http_proxy = timeout_connect = 60.0 timeout_download = 2400.0 Cheers, Simon. Simon Granville PhD student MacDiarmid Institute for Advanced Materials and Nanotechnology Victoria University of Wellington Wellington New Zealand

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Re: XANES calculations
by John J. Rehr 17 Jan '06

17 Jan '06

Dear Antonio, It appears that you've just experienced a common problem with hexagonal space groups that one often needs a shift of the origin to get the "correct" crystal structure. According to the atoms documentation (click on SHIFT in Webatoms) there should be a note about this when you try to run, but I didn't see it anywhere when I tried WEBATOMS today. Anyway the fix is to introduce a MS shift vector of (0 0 .25), as in the atoms.inp file I sent you. I think it might be useful if an appropriate shift were introduced by default into the atoms database for very common lattice structures like graphite, or otherwise to detail more precisely the coordinates of the shift that one has to introduce by hand into atoms.inp (which is less desirable). Maybe Bruce Ravel can consider these friendly suggestions in future releases of atoms. I hope you don't mind, but I've forwarded this msg to the ifeffit list. Cheers, John ---------- Forwarded message ---------- Date: Mon, 16 Jan 2006 09:20:39 +0100 From: Antonio Politano <politano(a)fis.unical.it> To: 'John J. Rehr' <jjr(a)leonardo.phys.washington.edu> Subject: R: R: XANES calculations Yes, I understand about stoichiometry. But I don't have understood why using an atoms.inp file taken from the Atoms.inp archive I have six nearest neighbours of the central assorber at 1,42 A. In your feff.inp file under the ATOMS card there are only three nearest neighbours at 1,42 A (this is correct!!!). Thank you very much!!! Antonio Politano

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Re: possible bugs in Artemis
by Bruce Ravel 15 Jan '06

15 Jan '06

On Sunday 15 January 2006 03:22, you wrote: > When I push any of the 'Document' buttons, I get a blank window, a 'clunk' > and a bunch of error messages including a 'fileopen' error, suggesting that > the documentation pages aren't in the right places. Also, what determines > the k-range over which Artemis fits? If I ask for a longer k-range than > what it does by default, nothing seems to happen. Marcus is the second person to report this problem, which exists in the current versions of both Athena and Artemis. The problem exists in the tool that I use to display the document and falls into the category of obvious problems that I failed to test for before the last release. D'oh! The next release will fix this issue. Sadly, I might not have time to make a release in the next two weeks -- we'll see. In any case, the same documentation is available in a number of other places. On a Windows machine, there should be a Start menu entry labeled Ifeffit documentation that will lead you to html versions of the docs. Also, the html versions can be found at http://cars9.uchicago.edu/~ravel/software/docs.html B -- Bruce Ravel ---------------------------------------------- bravel(a)anl.gov Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advance Photon Source, Building 433, Room B007 Argonne National Laboratory phone and voice mail: (1) 630 252 5033 Argonne IL 60439, USA fax: (1) 630 252 9793 My homepage: http://cars9.uchicago.edu/~ravel EXAFS software: http://cars9.uchicago.edu/~ravel/software/

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[HOWTO] Ifeffit f1f2() function
by Mauro Rovezzi 09 Jan '06

09 Jan '06

Hi to all, Is it correct to use as energy convolution width (in the f1f2 Ifeffit function) the natural widths of atomic levels tabulated by Krause & Oliver (J. Phys. Chem. Ref. Data, Vol. 8, No. 2, 1979)? My problem is to smooth (arctg-like) Cromer-Liberman f"(E) at the edge region [NOTE: I don't use feff8 because is too slow]. Thanks, Mauro -- Mauro Rovezzi <mauro.rovezzi(a)esrf.fr> PhD student - GILDA BM08 c/o ESRF (Grenoble, FR)

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new versions for the new year!
by Bruce Ravel 07 Jan '06

07 Jan '06

Happy New Year everyone! I have just released Athena 0.8.047, Artemis 0.8.004 and Hephaestus 0.12. You can read all about them at http://cars9.uchicago.edu/iffwiki/HoraeVersion059 New source code tarballs are at SourceForge and at my website. A Windows updater package has been made available and should be offered to the Windows users the next time you fire up one of the codes. Debian users can check Carlo's repository in the next few days -- he is usually quite punctual in making debian packages. The horae_update script has been fixed (I think). Those that want to use it can grab its newest version at http://cars9.uchicago.edu/~ravel/software/packages/horae_update and use it to install the software. As always, let me know about any problems or suggestions. Regards, B -- Bruce Ravel ---------------------------------------------- bravel(a)anl.gov Molecular Environmental Science Group, Building 203, Room E-165 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007 Argonne National Laboratory phone and voice mail: (1) 630 252 5033 Argonne IL 60439, USA fax: (1) 630 252 9793 My homepage: http://cars9.uchicago.edu/~ravel EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/

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