N.B., for the example I sent there may be a slight drift (i.e. vibration is not about the center-of-mass). This is due to numerical issues in the DFT which I have to work around (later).
On Thu, May 21, 2009 at 6:09 PM, Laurence Marks <l-ma...@northwestern.edu> wrote: > Works nicely, although that's not the best example because it will > only ever load packed! Not a problem. > > On Thu, May 21, 2009 at 6:01 PM, Laurence Marks > <l-ma...@northwestern.edu> wrote: >> Actually, SrTiO3 is very strange, goes unstable by very small amounts >> with soft vibrations (phonons). >> >> Your too quick for me, I'm only just testing that I have the right jar >> for the #jmolsript: at the end of Wien2k, so it may be a bit before I >> respond sensibly to your earlier email! >> >> On Thu, May 21, 2009 at 5:54 PM, Robert Hanson <hans...@stolaf.edu> wrote: >>> Naive comment: >>> >>> If the Strontium atoms are the massive ones, wouldn't the oxygens be the >>> ones that move? >>> >>> -- >>> Robert M. Hanson >>> Professor of Chemistry >>> St. Olaf College >>> 1520 St. Olaf Ave. >>> Northfield, MN 55057 >>> http://www.stolaf.edu/people/hansonr >>> phone: 507-786-3107 >>> >>> >>> If nature does not answer first what we want, >>> it is better to take what answer we get. >>> >>> -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900 >>> >>> ------------------------------------------------------------------------------ >>> Register Now for Creativity and Technology (CaT), June 3rd, NYC. CaT >>> is a gathering of tech-side developers & brand creativity professionals. >>> Meet >>> the minds behind Google Creative Lab, Visual Complexity, Processing, & >>> iPhoneDevCamp asthey present alongside digital heavyweights like Barbarian >>> Group, R/GA, & Big Spaceship. http://www.creativitycat.com >>> _______________________________________________ >>> Jmol-users mailing list >>> Jmol-users@lists.sourceforge.net >>> https://lists.sourceforge.net/lists/listinfo/jmol-users >>> >>> >> >> >> >> -- >> 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. >> > > > > -- > 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. > -- 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. ------------------------------------------------------------------------------ Register Now for Creativity and Technology (CaT), June 3rd, NYC. CaT is a gathering of tech-side developers & brand creativity professionals. Meet the minds behind Google Creative Lab, Visual Complexity, Processing, & iPhoneDevCamp asthey present alongside digital heavyweights like Barbarian Group, R/GA, & Big Spaceship. http://www.creativitycat.com _______________________________________________ Jmol-users mailing list Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users
