Hi Ed, In case it’s not clear, ATOMS is built in to Artemis. (Long, long ago ATOMS was a separate program, so many people still refer to that functionality of Artemis by that name.)
—Scott Calvin Sarah Lawrence College > On Aug 9, 2016, at 12:40 PM, Matthew Marcus <mamar...@lbl.gov> wrote: > > 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 <se...@iit.edu >> <mailto:se...@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> >> se...@iit.edu <mailto:se...@iit.edu> http://phys.iit.edu/~segre >> se...@debian.org <mailto:se...@debian.org> >> >> _______________________________________________ >> Ifeffit mailing list >> Ifeffit@millenia.cars.aps.anl.gov >> <mailto:Ifeffit@millenia.cars.aps.anl.gov> >> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit >> <http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit> >> Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit >> <http://millenia.cars.aps.anl.gov/mailman/options/ifeffit> >> >> >> >> >> _______________________________________________ >> Ifeffit mailing list >> Ifeffit@millenia.cars.aps.anl.gov >> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit >> Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit >> > _______________________________________________ > Ifeffit mailing list > Ifeffit@millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit _______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit
