[CP2K:2339] Re: about electronic charge density

[Liu]

Thanks, Axel, I would try.

Dong

2009/10/12 Axel Kohlmeyer <akoh... at gmail.com>

>
>
>
> 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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