Electrostatic potential written in cube file

marci marc... at pci.uzh.ch
Sat Apr 27 19:04:31 CEST 2013


Hi,
yes the data in the cube files correspond to values computed at the grid 
points.
Since cube files are mostly used for analysis and visualization purposes, 
too dense grids are normally not needed,
and the 2 2 2 stride is sufficient, you can change it from input.
The coordinates of the origin of the grid (bottom left corner) are given in 
the cube file.

regards
Marcella

On Friday, April 26, 2013 1:44:34 PM UTC+2, labicia wrote:
>
> Dear CP2K users,
> we are interested in using both the Electrostatic potential and Efield 
> cube files generated by CP2K.
>
> After looking at the source code we understood the following:
> 1) both Electrostatic potential and Efield are computed on the points of 
> the pw grid;
> 2) then the computed values are written in the cube file always starting 
> from the one computed on the first pw grid point, skipping the intermediate 
> pw grid points values according to the stride
> 3) striding with 1 1 1 means to take all possible Electrostaic potential 
> and Efield values
>
> Is this correct?
> Does the first point of the pw grid correspond to coordinates (0.0, 0.0, 
> 0.0) in real space (the simulation box origin)?
> Why is the default stride 2 2 2 (which means, according to the above 
> observations, using only half of the available information), is it a matter 
> of saving disk space?
>
> Thanks a lot,
> Marco and Andrea
>
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