On Fri, Sep 10, 2010 at 5:38 AM, P.Canepa <[email protected]> wrote: > Dear All, Bob > > We had recently spoken about CUBE files with periodicity, I still have a > problem in overlapping correctly my map on the crystal structure. The case I > am talking about is the rombohedral Fe2O3. > Particularly in the last change you (Bob), did into the CUBE class, you > applied a default rotation to the rombohedral- hexagonal systems which to > be honest I didn't understand. Why did you ? > > I upload one directory (CUBE_CRYSTAL) into the crystal files with a couple > of examples of cube files. One of this is MgO which works nicely the other > is Fe2O3 whit its issues explained above. > > > The Fe2O3 file contains two models. You need to use
frame 1.2 prior to issuing the isosurface command. Bob -- 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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