I see. Thank you for the insight!
Is it possible to create the same .inp or .cif file in FEFF6 (or any of the
FEFF versions) as well?
Or is the ATOMS program the most recommended software to perform this task?
Regards,
Ed Han
On Mon, Aug 8, 2016 at 5:12 PM, Carlo Segre
Hi Ed:
You do not need to start with a CIF file at all. All you need is the space group, the lattice constants and the atomic positions. You can then fillin the blanks for the Atoms program yourself.
Carlo
On Mon, 8 Aug 2016, Ed Han wrote:
Hello All,
I apologize in advance if this is not the correct method to reply to the thread.
Thank you for your replies and suggestions. I will look further into determining the atomic structure of the Hf-Al intermetallics through their papers.
Once I obtain this information, how do I go about creating the actual CIF file? Can I just open up any arbitrary CIF file and then change the parameters and name to match that of the Hf-Al systems?
Lastly, going through some CIF files from crystallography.net, I notice that some of the 3D models from the CIF has a different stoichiometry from the designated crystal. For example, I have attached a CIF file of SiO2 that I have found; however, the 3D representation only has 1 Silicon atom and 1 Oxygen atom. Do you have any insight on this disparity?
Regards, Ed Han
-- Carlo U. Segre -- Duchossois Leadership Professor of Physics Interim Chair, Department of Chemistry 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
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