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Re: Fe3O4

Hey folks,
	
David just mentioned a really good way of using Atoms and so I just
wanted to jot off a quick note reiterating that point.

Having Atoms write out the P1 files is an excellent route to dealing
with these kinds of problems.  The P1 output from atoms is itself an
atoms.inp file.  You can run atoms with the P1 file and get the same
feff.inp files (although the atoms might be in a slightly different
order).  The P1 file contains the entire content of the unit cell,
that is, all of the point symmetry and Bravais operations have been
applied to each unique position.  In the case of Fe3O4, the atoms.inp
file has 3 unique positions and the P1 file has all 24 iron locations
and 32 oxygen locations in the primitive cell.

Modifying the P1 file is an excellent approach to introducing
systematic modifications of the sort Dr. Sidorenko was asking about or
the sort that David needed in his problem.

B


-- 
 Bruce Ravel  ----------------------------------- ravel@phys.washington.edu
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