[CP2K-user] Plane average electrostatic potential along Z axis.
Marcella Iannuzzi
marci... at gmail.com
Sun Aug 2 16:07:00 UTC 2020
Dear Harsha
The syntax for the cubecruncher is
./cubecruncher.x -i input.cube -o output.cube -1d_profile dir delta
where dir is 1, 2 or 3 indicating the axis x, y, or z
while delta is the integration interval along the direction of the profile,
to obtain a smoother curve.
I guess that the difference between the two plots you posted is the
normalisation by the volume element.
The CP2K output is in atomic units, i.e., Hartree in this case.
Regards,
Marcella
On Wednesday, July 29, 2020 at 1:29:07 PM UTC+2 Harsha wrote:
> Hello everyone,
>
> I generated CUBE file using the V_HARTREE_CUBE command. However, now I am
> trying to plot the plane average electrostatic potential along Z-axis.
> Based on suggestions from other conversations here I installed Cubecruncher
> but couldn't figure out the proper syntax to use it
>
> ./cubecruncher.x -espot -i input.cube -o output.cube
>
> can someone please correct the syntax.
>
> Since I couldn't figure out the correct syntax for cubecruncher I used
> cubetoolz script from : https://github.com/funkymunkycool/Cube-Toolz and
> generated the plane average electrostatic potential file along Z-axis and
> plot the output.
>
> To verify if the plot I generated is correct, I repeated the experiment
> using VASP and generated the same plot (both attached below). If you look
> at the Y-axis of both plots you can see that the difference in the scale,
> VASP is in eV and cp2K in Hartree(?)
>
> Does anyone know why there is sure a huge difference in both? difference
> between two plateaus in VASP is ~3eV and in cp2k is ~50 Hartree. Since both
> codes generate very similar plots I suspect the problem is with units.
>
> I have a feeling I am missing something trivial but couldn't figure out
> what, any suggestions would be of immense help.
>
> Please and Thank you,
>
> Harsha.
>
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