[Ifeffit] modeling significant defects and molecules

[Carl Brozek]

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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