[Ifeffit] modeling significant defects and molecules
ragordon at alumni.sfu.ca
Thu Oct 31 11:19:57 CDT 2013
You can always use symmetry P1 and specify every atom in the unit cell
in the atoms input.
That can be tedious for a large unit cell, but is achievable.
On 10/31/2013 11:09 AM, 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.
> PhD Candidate | Chemistry | MIT
> SB | 2010 | University of Chicago
> Ifeffit mailing list
> Ifeffit at millenia.cars.aps.anl.gov
Dr. Robert Gordon
Staff Scientist, PNCSRF
APS Sector 20 (PNC/XSD)
9700 S Cass Ave. 435E
Argonne, IL, USA 60439
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