calculating electrostatic potential along z axis

[Elham M.Goliaei]

Dear All,

I used the V_HARTREE_CUBE option in the PRINT section, now I have *.cube file, but I do not know how I can plot the *.cube file to generate  potential along the z axis, and what would be the unit of potential?

All the best,

Elham

[Fabian Ducry]

Dear  Elham,

You can use the cubecruncher utility that comes with cp2k: https://www.cp2k.org/tools:cubecruncher

To extract a 1D profile along the z-axis you do: cubecruncher.x -i cubefile.cube -o /dev/null -1d_profile 3 1

Best,

Fabian

[Elham M.Goliaei]

Dear Fabian,

    Thanks for your reply, I have another question, what is the energy unit in the potential cube file (profile_3.dat)?

All the best,

Elham

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[Fabian Ducry]

CP2K prints in atomic units unless specified differently. That would be hartree.

[Elham M.Goliaei]

Dear Fabian,

   Thanks a lot.

Elham

On Mon, Apr 27, 2020 at 10:53 PM Fabian Ducry <fabia...@gmail.com> wrote:

CP2K prints in atomic units unless specified differently. That would be hartree.

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[DMITRII Drugov]

Hi guys, what are the unit of energy in profile_3.dat from cubecrucnher? eV or a.u.?