Carl, See https://speakerdeck.com/bruceravel/modeling-non-crystalline-samples 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. B 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@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 Homepage: http://xafs.org/BruceRavel Software: https://github.com/bruceravel