[Ifeffit] modeling significant defects and molecules

[Robert Gordon]

Hi Carl,

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.

-R.

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.
>
> Carl
>
>
>
> -- 
> PhD Candidate | Chemistry | MIT
> SB | 2010 | University of Chicago
>
>
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-- 
Dr. Robert Gordon
Staff Scientist, PNCSRF
APS Sector 20 (PNC/XSD)
9700 S Cass Ave. 435E
Argonne, IL, USA  60439

630-252-0581
630-252-0580 fax

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