"map" instead of "color" should do the trick. Must be a typo.
On Tue, Sep 4, 2012 at 6:53 AM, Daniel Jones <
[email protected]> wrote:
>
> Hi Bob,
>
> That's great, thanks!
>
> In addition, I wasn't aware that Jmol read the formatted density files
> from CASTEP that can be printed using write_formatted_density : true in the
> castep input file. This is really handy, it means you don't have to mess
> about with any of the conversion utilities to build .cube files.
>
> One other question:
> Can I map the density data onto a plane and colour the plane depending on
> the electron density.
>
> I saw a fairly old Jmol/CASTEP guide here:
> http://www.tcm.phy.cam.ac.uk/~mjr/vis/vis_jmol.html which suggests I
> should be able to do so using
>
> $ isosurface plane (atomno=1)(atomno=2)(atomno=3) color "ethene.cube"
>
> But when I use that command I get an "ERROR: invalid parameter order". I can
> get a plane, if I remove the "color ..." part of that command. But I can't
> colour it based on the density.
>
> I haven't been able to figure out how that command has evolved since.
>
> Thanks for your help.
>
> Dan
>
>
> On 4 Sep 2012, at 00:57, <[email protected]>
> <[email protected]> wrote:
>
> Hi, Dan,
>
> Yes, the CASTEP reader is very good, and what you probably want to do is
> first load the model as a CASTEP file, then add the surface. The advantage
> then is that you get the full symmetry and unit cell of the model along
> with the surface, and then you can do some thing simple such as
>
> isosurface rho 0.08 "Si2.cube"
> isosurface lattice {2 2 1}
>
> this gives you the periodicity that you are looking for.
>
> We are working very closely with CASTEP developers, so there is a lot
> there you can do. Have you seen J-ICE? (Google that.)
>
> Bob Hanson
>
>
>
>
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--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
Chair, Chemistry Department
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
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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