[CP2K-user] Generating average electrostatic potential along Y axis

[Vladimir Rybkin]

Dear Aniruddha M Dive,

STRIDE means the "density" of the points in the grid written in the cube 
file. 0 2 0 means it will omit every second point along the y direction in 
order to make the .cube smaller. 

I am afraid, CP2K itself can't not compute the average potential. One can 
easily do it by scripting or any external software working with .cube 
files. CP2K has a cubecruncher tool in cp2k/tools.

Yours,

Vladimir

среда, 8 мая 2019 г., 1:55:03 UTC+2 пользователь Aniruddha Dive написал:
>
> Hi,
>
> I am trying to generate average electrostatic potential plots using the 
> V_HARTREE_CUBE command. However I would like to know how I generate the 
> average electrostatic potential along only the Y axis.
>
> I am using below commands to generate electrostatic potential files:
>
> &V_HARTREE_CUBE
> &END V_HARTREE_CUBE
>
> Does defining STRIDE 0 2 0 calculates the electrostatic potentials along 
> the Y axis??
>
> Also, how I plot the ***-v_hartree-1_0.cube files to generate the 
> electrostatic potential vs distance along Y axis curves?
>
> Thanks,
> Aniruddha M Dive
>
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