I'd like to add to Oleksandr's answer a couple of extra ideas.
On Mon, 14 Apr 2008, Ian Shuttleworth wrote:
A couple of questions:
(1) Is there a way of calculating then plotting the transferred charge
using denchar? That is, for example, if I have a molecule adsorbed on
a surface, calculating the SCF for the molecule, the same for the
surface and then the SCF for the surface/molecule system, then
substracting the molecule and surface SCF's from the combined
molecule/surface SCF?
You can create a simple program to read and copy the header of one of
your denchar files and then substract the charge densities of your
isolated parts and wirte
them right after your header, for each point in your denchar-generated
mesh. At the end you have a file in denchar format that has what you need.
I have done this but I do not know if Oleksandr's idea is simpler to
implement.
(2) What's the point of the denchar.atomsinplane block? If you can
specify denchar.indices3atoms block, doesn't atomsinplane do the same
job?
The point is more freedom of choice, I would say.
(3) Is there a guaranteed way of generating the .WFS file? I included
the line "WriteWaveFunctions .true." to my siesta fdf file but no .WFS
file appears.
You also need to explicitly tell the program which
(Gamma-point) eigenfunctions you want to create. You can fill out the
details from the SIESTA manual.
Cheers.
-Salvador.
With thanks
Ian Shuttleworth
