Marcos, here are two articles dealing with CITS-images and LDOS computations.
http://dx.doi.org/10.1016/j.ccr.2009.01.024 http://dx.doi.org/10.1039/B517267P And yes, I want a 2-dimensional representation. I was just wondering, if there is already a tool delivered with the Siesta code. So I will probably write it myself. Thanks for your help! David Hornig > 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 <david.hor...@uni- jena.de>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
