[CP2K-user] [CP2K:11975] electron-density

[Patrick Gono]

Dear Anna,

Assuming you have an orthogonal cell with interfaces parallel to the xy
plane, you can use a script similar to the one attached to this response. I
hope you are okay with Python.
The parsing of the cube file follows the cube file format explained here:
http://paulbourke.net/dataformats/cube/

Yours sincerely,
Patrick Gono



On Wed, 17 Jul 2019 at 09:56, Anna Anic <aan... at gmail.com> wrote:

> Dear All,
>
> I have a question concerning the analysis of the electron density cube
> file. How can I get the total number of electrons in a certain region of my
> system, meaning is there a tool that integrates the density for given z
> values?
> The system contains a salb+waterbilayer and I want to sum the values up
> between those boundaries.
> Thanks in advance
>
> Greetings,
> Anna
>
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