[CP2K-user] Gaussian Cube File

[Marcella Iannuzzi]

Value at the origin

On Friday, January 15, 2021 at 9:33:05 PM UTC+1 gr... at gmail.com wrote:

> I am trying to generate a cube file for the electric field at the center 
> of a 10 Angstrom box. With Stride 1 1 1, the gaussian cube file says there 
> are 105 voxels in each direction. My question is, for each voxel, are the 
> values presented an average over the voxel or are they the value at the 
> "origin" of each voxel? 
>
> My assumption in either case would be to set Stride 52 52 52, since 105/52 
> = 0.49523809523. This generates 8 data points. If the value of the electric 
> field is given at the "origin" of the box I would take the last data point. 
> If the value is given as the average over the voxel, then i would use a 
> much smaller stride value.
>
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