[CP2K-user] [CP2K:14983] What are the default units of hartree potential and electric field in cp2k?

[Fangyong Yan]

Hi, Kai,

50000 MV/cm = 50 V / (10E8) Angstrom = 5E-7 V/Angstrom, which is a very
very small electric field.

Best,

Fangyong

On Mon, Mar 22, 2021 at 1:07 PM Kaixuan Chen <kaix... at gmail.com> wrote:

>
> Dear all,
> I have generated the cube files of hartree potential (CP2K_INPUT
> <https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT.html> / FORCE_EVAL
> <https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL.html> / DFT
> <https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT.html>
> / PRINT
> <https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html>
> / V_HARTREE_CUBE
> <https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/V_HARTREE_CUBE.html>)
> and electric field (CP2K_INPUT
> <https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT.html> / FORCE_EVAL
> <https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL.html> / DFT
> <https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT.html>
> / PRINT
> <https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html>
> / EFIELD_CUBE
> <https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/EFIELD_CUBE.html>)
> from cp2k. I don't see an explicit description on the units that are used
> in these cube files. If I take the a.u. as the default unit (hartree/e for
> potential, and hartree/e/bohr for electric field), the value seems pretty
> large. For example, I study the single water molecule system. The largest
> electric field at some density grid is 10~15 hartree/e/bohr, that is,
> ~50000 MV/cm. Please correct me if I am wrong, but the value seems
> unreasonable to me.
> Any suggestion will be welcome, thanks in advance.
> Best,
> Kai
>
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