David,
Could you please explain, or send some references of CITS-images? I don't
quite get what you are trying to say with that, and I can't figure out what
sense it would do to sum the LDOS along any axis. Are you trying to do a
2-dimensional representation $\rho(x,y)=\sum_{z1}^{z2} (\rho(x,y,z))$ ? If
so, it would not be too difficult to write a small code to read the .LDOS
file and sum it over the z-axis in the specified spatial range, for each
(x,y). You have to look at the iorho.F file to see the format of the LDOS
file (very simple), use the same data structures and even a loop on the data
to determine the x,y and z in cartesian coordinates, as a function of the
mesh divisions, which are in real space. Bear in mind that the LDOS is
represented in the real-space mesh, which is an array, written in fortran's
array storage order, and it will not be difficult to make the
correspondence, and a file with two-dimensional data that can be plotted
either in gnuplot or whatever software you enjoy.
Marcos
On Mon, Sep 6, 2010 at 11:27 AM, David Hornig <[email protected]>wrote:
> Dear Siesta users,
>
> I am looking for the possibility to sum up the LDOS along the z-axis of the
> cell, because this is the way, some publications compare CITS-images of
> metal
> complexes on a surface with the calculated electron density in the used
> energy
> range. But nobody is ever writing about how they did it.
> I calculated the LDOS for my system in this energy range. But the tools in
> the
> Utils-directory only allow one to make contour plots through a certain
> plane
> of the system (grid2d). The 3-dimenional visualisation using cube files is
> also not helpful.
>
> Thanks in advance!
> David Hornig
>
