Otello,
On Fri, Nov 16, 2012 at 7:50 AM, Otello Maria Roscioni <
otellomaria.rosci...@unibo.it> wrote:
> Dear Bob,
>
> thank you very much for fixing this problem so quickly. The mapping now
> seems correct. Are the units of potential the same as the CASTEP
> potential file (e.g. Hartree)?
>
>
Dear Bob,
thank you very much for fixing this problem so quickly. The mapping now
seems correct. Are the units of potential the same as the CASTEP
potential file (e.g. Hartree)?
>>> Not sure of the additional parameters you are adding there.
The reason I have loaded a {3 3 1} supercell and cr
This is fixed for Jmol 13.0.9 and 13.1.9. When mapping CASTEP cube data,
Jmol was not resetting the origin to (0,0,0) at the start of mapping. So it
was pulling mapped data from the wrong place in the cube file.
http://chemapps.stolaf.edu/jmol/Jmol-13.zip
Thank you very much, Otello, for spotting
I'll investigate this further later today.
On Thu, Nov 15, 2012 at 8:09 AM, Robert Hanson wrote:
> wait, I see. If I do
>
> isosurface "m.pot"
>
> then I see that the CASTEP output surface overflows into the bottom of the
> unit cell. Yes, that's a problem. You need the PERIODIC keyword after
wait, I see. If I do
isosurface "m.pot"
then I see that the CASTEP output surface overflows into the bottom of the
unit cell. Yes, that's a problem. You need the PERIODIC keyword after the
MAP keyword in the isosurface command. Still, I'm seeing the top not the
same as the bottom. So there is st
When I try those files, this looks better to me:
load "m.castep" {3 3 1}
isosurface s1 resolution 10 sasurface 1.4 map "m.pot" translucent
Isn't that more what you are looking for?
Not sure of the additional parameters you are adding there.
Bob
On Thu, Nov 15, 2012 at 5:52 AM, Otello Maria R
I would like to visualize the electrostatic potential above a
crystalline surface. I have carried out a single-point calculation at
the plane-wave/DFT level of theory with the program CASTEP, asking to
save the formatted electrostatic potential in a separate file (with the
option "write_formatt
7 matches
Mail list logo
