On Friday 23 January 2004 10:45 am, Matt Newville wrote:
Since there are many nearly equivalent atoms.inp for many similar structures, paring these down to 'known to work' inputs would be helpful.
I should point out, since it is not obvious to the casual observer, that a large number of the input files in Matt's database are derived from a database of structures from American Minerologist maintained by a fellow at University of Arizona. http://www.geo.arizona.edu/AMS/amcsd.php It's not the case that either Matt or I one day got super interested in minerology. rather, I stumbled across that web site and realized it would only be about a days work to convert it all into atoms.inp form. So one day a couple years ago I wrote a perl script which attempted to convert the entire database. My script worked on about 95% of the files. I spot checked much less than 1% of converted files. There are many nearly equivalent files because there were many such files in the AM database. There are many that may not work well because I spot checked very few. If anyone is interested in seeing the script that I used to do the conversion, I'd be happy to pack up the whole kit 'n' kaboodle and put it on my web site. 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 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/