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]<mailto:[email protected]>>
<[email protected]<mailto:[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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