[CP2K-user] [CP2K:16411] surface dipole correction:applicability/universality

[Victor Volkov]

Dear users and developers
I wish to ask if this command

SURFACE_DIPOLE_CORRECTION T
SURF_DIP_DIR Z 

Is this a universal MUST whenever we model ANY surface
under PERIODIC XYZ?
(I assume, this is not important under PERIODIC XY.)

May I state that
this is important for a metal surface (electronic delocalizations)
where an adsorbed molecule (on the top)
is symmetric in respect to X and Y 
but not in respect to Z: like, OH anion under the vertical orientation?

How important 
SURFACE_DIPOLE_CORRECTION T
should be if one would model systems like
2-3 layered graphite, 
where the layers are well separated and barely "feel" each other (see 
attached),
or
2 layer silica with a disordered water cluster at the top,
hence, there is no obvious symmetry and, due to the nature of atoms, 
charges are rather localized (see attached).

This is about, how universal is this article
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.59.12301 
in the applications as programmed by cp2k.

Thank you.

Happy 2022 for every cp2k
:-)

Victor



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