The attached (if it makes it through sourceforge) may help understand the point; the file shows the first 9 phonon modes for SrTiO3 (not quite accurate, the calculation is still running) for a 2x2x2 replication of the cell. In terms of general code I would like to have anyone who does this calculation in the future (me, my students, others) pick how many cells they want to see etc. At the moment this has to be done at a higher level, and is user-unfriendly.
-- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Electron crystallography is the branch of science that uses electron scattering to study the structure of matter.
STOa.v.xyz
Description: Protein Databank data
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