sign of hartree potential

Matt W MattWa... at
Thu Feb 26 10:23:24 UTC 2015

You can sanity check by running a proton (H with charge +1) and looking at 
the potential.

I guess the convention depends whether the probe feeling the potential has 
positive or negative charge. Electronic structure codes often deal with 
interactions between electrons...


On Monday, February 23, 2015 at 10:31:18 AM UTC, labicia wrote:
> Dear all,
> analyzing an Hartree Cube file generated by CP2K it seems that around 
> atoms expected to have positive partial charge (in a classical picture) we 
> get a negative hartree potential while around  expected negative partial 
> charges we get a positive potential.
> 1) Does this sing inversion really exists?
> 2) Is it used throughout CP2K computations or only in printing Hartree 
> cubes?
> 3) Is this sign convention common in ab-initio computations?
> Thank a lot for your attention,
> Marco and Andrea
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