[CP2K-user] Gaussian Cube File

gr...@gmail.com grayj... at gmail.com
Fri Jan 15 20:33:05 UTC 2021

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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