about electronic charge density

Axel Kohlmeyer akoh... at gmail.com
Mon Oct 12 16:25:43 CEST 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.

cheers,
   axel.

> 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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