September 2004 - Ifeffit - millenia.cars.aps.anl.gov

iPot Exceeded
by Barton, David (DG) 09 Sep '04

09 Sep '04

Thanks to Bruce for releasing the new versions. He has been extremely responsive to dealing with most of my bug reports and suggestions for change. The implementation of reading CIF files directly into Artemis and Atoms makes going from crystal structures in a database to simulated EXAFS patterns almost trivial. O.K. enough padding Bruce's ego...now for a question. Artemis 0.7.010, with FEFF6L on WinXP machine: What is the best way to deal with a crystalline compound in Artemis/FEFF that has 9 unique elements? Attached is a CIF file containing a Au cluster that has nine different elements, which is easily imported in to Artemis using Bruce's new import feature. When imported this compound has ~150 distinct atomic positions in the unit cell. Running FEFF within Artemis with this Atoms.inp file results in the error message: "Feff 6L.02 Unique potential 8 not allowed. Must be between 0 and 7 8 15 P Fatal Error: at RDINP" It appears that FEFF can only handle 8 unique elements at a time. No problem, I would like to ignore the H atoms anyway. Any suggestions on how to handle this within Artemis/FEFF? Otherwise, there is the obvious workaround, I can manually edit the CIF or Atoms.inp and eliminate the H atoms from one of those files and then run FEFF. It would be helpful if the Atoms input page would allow the user to sort the atomic positions by element and then select a range of these atomic positions and delete them all. Thanks Dave ipot Z element 0 79 Au 1 7 N 2 6 C 3 5 B 4 9 F 5 8 O 6 1 H 7 79 Au 8 15 P <<Au5N.cif>> David Barton The Dow Chemical Company Email: dgbarton(a)dow.com

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new development version of Artemis
by Bruce Ravel 07 Sep '04

07 Sep '04

Hi, For those interested in the development version of Artemis, I released a new source tarball this morning. It can be found on SourceForge or on my website. There are no changes to the stable version of Artemis or to the other programs. Here is a quick summary of the changes to the development version: http://sourceforge.net/project/shownotes.php?release_id=266237 Regards, B -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 405 Naval Research Laboratory phone: (1) 202 767 2268 Washington DC 20375, USA fax: (1) 202 767 4642 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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copy and paste
by Li Dangdang 07 Sep '04

07 Sep '04

Hi, I've a question: Is there copy/ paster function in parameters input? I want to copy and paste when i define the math expressions for many parameters, but it seems to me that i can only reinput the expression for every new parameters. It's kind of unconfortable if my definition is complexed. DD _________________________________________________________________ 享用世界上最大的电子邮件系统― MSN Hotmail。 http://www.hotmail.com

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debian packages of horae and sixpack
by Carlo U. Segre 01 Sep '04

01 Sep '04

Hello All: I just finished making Debian packages of horae-041 and the newest sixpack (0.52) the new horae includes the development release, diana, but does not yet make a menu entry for it. So far it is only available for sid (unstable). I plan to get it to woody by the end of the weekend if possible. A sarge package should be available on Saturday at teh latest. sixpack is only available for sid and sarge. woody does not have Tix8.1 which is required, so I cannot really make a woody package. I have not had time to make sure that these programs work completely, please send me bug reports off the list. 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 Carlo.Segre(a)iit.edu http://www.iit.edu/~segre

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