[Ifeffit] modeling significant defects and molecules

[Carlo Segre]

Hi Carl:

Yes, you can do that and start with a FEFF input file if you know the 
coordinates of all the atoms that you need in your model.  After you edit 
the FEFF input file, you can simply start from there bypassing the atoms 
portion of the model building.

Carlo

On Thu, 31 Oct 2013, 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
>
>
>
>

-- 
Carlo U. Segre -- Duchossois Leadership Professor of Physics
Director, Center for Synchrotron Radiation Research and Instrumentation
Illinois Institute of Technology
Voice: 312.567.3498            Fax: 312.567.3494
segre at iit.edu   http://phys.iit.edu/~segre   segre at debian.org