about electronic charge density

Axel Kohlmeyer akoh... at gmail.com
Mon Oct 12 14:25:43 UTC 2009

On Oct 11, 10:48 pm, Dong <xiand... at gmail.com> wrote:
> Hi Matthias and others,
> with TOT_DENSITY_CUBE, one can output the total density as a cube
> file. I am wondering how to get the density along some direction, e.g.

write a small program to post-process the data from the cube file?

the cube file format contains a regular grid with the "z" index moving
the fastest. the grid vectors are given in the header of the file,
the rest can be done with some simple scripting.


> Fig. 3d in
> "Interfacial water: A first principles molecular dynamics study of a
> nanoscale water film on salt" THE JOURNAL OF CHEMICAL PHYSICS 130,
> 234702, 2009. By Li-Min Liu, Matthias Krack and Angelos Michaelides.
> Thanks,
> Liu

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