[Ifeffit] A few questions...

[Bruce Ravel]

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 at phys.washington.edu
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