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

Vladimir Rybkin rybk... at gmail.com
Wed May 8 08:09:27 UTC 2019

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.



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:
> 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190508/bd871430/attachment.htm>

More information about the CP2K-user mailing list