[CP2K-user] [CP2K:11977] electron-density

[Anna Anic]

Thank you very much,
I will try it.
Greetings,
Anna

> Am 17.07.2019 um 11:31 schrieb Patrick Gono <patri... at gmail.com>:
> 
> 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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> <integrate_cube.py>
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