[CP2K:2773] What is the reference point for the zero of energy?

Jun Cheng chen... at gmail.com
Thu Jun 24 10:52:15 CEST 2010


The average electrostatic potential in the box is set to zero in Ewald
summation. Bear in mind that the value of potential is artificial in PBC and
has no physical importance.  If you have a vacuum phase in the system, the
absolute potential scale can be recovered by referencing the potential to
the vacuum value provided that there is no internal dipole. Otherwise, try
to remove periodicity along some directions using MT method.

Jun

On Thu, Jun 24, 2010 at 2:37 AM, zh <vale... at gmail.com> wrote:

> Dear all,
>
> When "PERIODIC" and "POISSON_SOLVER" are specified with "XYZ" and
> "PERIODIC", what is the reference point for the zero of energy (i.e.,
> eigenvalue or electrostatic potential)?  For a system contains vacuum,
> is the electrostatic potential in the vacuum region  set as zero in
> CP2K? Thanks for your help.
>
> Best regards
> Zh
>
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