[Ifeffit] modeling significant defects and molecules

Bruce Ravel bravel at bnl.gov
Thu Oct 31 11:41:12 CDT 2013




particularly the bit on slides 11 and 12.

The bottom line is that Atoms is *a* starting point, not *the*
starting point.  It is just one way of making input data for Feff, not
the only way.


On 10/31/2013 12:09 PM, Carl Brozek wrote:
> dear listhost,
> I would like to use Artemis/Atoms to simulate EXAFS of a crystalline
> material with significant defects that include additional atoms to the
> unit cell.
> Can I simulate this material without making a new cif file? Ideally, I
> would be able to input a DFT-optimized model cluster as xyz coordinates
> only -- no crystallographic information.
> This problem seems analogous to modeling discrete molecules. Can
> molecules be simulated by atoms/artemis? I know FEFF is capable of this,
> but I would like to use atoms for making my input file for feff.
> Carl
> --
> PhD Candidate | Chemistry | MIT
> SB | 2010 | University of Chicago
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  Bruce Ravel  ------------------------------------ bravel at bnl.gov

  National Institute of Standards and Technology
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