Piero, OK, I see. We were ignoring the line
DIRECT LATTICE VECTORS CARTESIAN COMPONENTS (ANGSTROM) This line indicates the proper orientation of the primitive lattice vectors. Done. Jmol 12.1.4 and Jmol 12.0.6. Note that different models in a collection from a single Crystal09 file may have different unit cell orientations. Only one model will correspond to the one for the isosurface you are creating. The Java Console will have a line such as: oriented unit cell is in model 3 oriented unit cell is in model 8 when the orientation has been applied. see http://chemapps.stolaf.edu/jmol/docs/examples-12/Jmol-12.zip Bob On Tue, Aug 10, 2010 at 9:14 AM, P.Canepa <pc...@kent.ac.uk> wrote: > > Dear Bob, > > I tried recently to use the function isosurface lattice {2 2 2} once having > load up my periodic structures. This work well for cubic systems but not for > hexagonal such as this in the zip file I attached you. > Could you have a try? This fail on the romobhedral lattice too. In fact if > you load the file hematite.out available on the repository online and you > try to do isosurface slab unitcell VDW; isosurface lattice { 2 2 2} you > won't see a proper fit between the replications generated. > Thanks, Piero > > -- > Please consider the environment before printing this e-mail. > > Pieremanuele Canepa > Room 104 > Functional Material Group > School of Physical Sciences, Ingram Building, > University of Kent, Canterbury, Kent, > CT2 7NH > United Kingdom > > e-mail: pc...@kent.ac.uk > mobile: +44 (0) 7772-9756456 > ----------------------------------------------------------- > -- 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
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