[Ifeffit] Converting PDF files to CIF files for usage in Artemis

[Matthew Marcus]

There are two different input files which take the extension .inp.  One is the feff.inp file, which is the input to FEFF and contains a list of
coordinates (Cartesian, not crystallographic) of all atoms surrounding an absorpber atom out to a certain distance.  ATOMS produces this.  The other
is an input file for ATOMS, which has a subset of the information found in a CIF file.  ATOMS can save this out as well once you fill in the form, and you
can thus re-use it if, for instance, you want to re-run ATOMS to produce a feff.inp file for a different site as absorber.  ATOMS is the only program
I know that produces FEFF files.
	mam

On 8/9/2016 9:26 AM, Ed Han wrote:
> 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 <segre at iit.edu <mailto:segre at iit.edu>> wrote:
>
>
>     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 <http://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 <tel:312.567.3498>            Fax: 312.567.3494 <tel:312.567.3494>
>     segre at iit.edu <mailto:segre at iit.edu>   http://phys.iit.edu/~segre   segre at debian.org <mailto:segre at debian.org>
>
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