Hi folks, The problem Peter and Carlo wrote about seems to be a genuine bug in Atoms. As I understand it, the problem happens when you try to save the atoms.inp file. Apparently, something wrong is done whith the angles when trying to save. Hopefully Peter suggestion of being mindful of the angle values will help. Anyway, I am off to the synchrotron next week, so I probably won't be able to post a solution until the following week. On another topic: folks who are running unix, linux, or OSX and are updating from ifeffit 1.2.0 to 1.2.1 to benefit by the bugfix regarding the use of multiple k weights will need to rebuild my codes after doing so. Specifically, the perl wrapper needs to be rebuilt using the updating ifeffit library. If you do not rebuild my codes, then Artemis will continue to use the wrapper built with the older library. If you are using my horae-update script, you will need to use the brand-new --force command line argument to coerce the script to rebuild the codes even though the version number has not changed. Regards, B -- Bruce Ravel ----------------------------------- ravel@phys.washington.edu Code 6134, Building 3, Room 222 Naval Research Laboratory phone: (1) 202 767 5947 Washington DC 20375, USA fax: (1) 202 767 1697 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b, X24c, U4b 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/