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@iit.edu http://phys.iit.edu/~segre segre@debian.org