[gpaw-users] Dipole correction

[Ask Hjorth Larsen]

Hi Andy

On Tue, 12 Oct 2010, Andrew Peterson wrote:

> I'm looking to use the dipole correction in GPAW. Specifically, I'm
> using it in the z-direction with periodic boundary conditions in all
> three dimensions. Is the dipole correction always applied at z=0, or
> does it automatically get applied in a region of my unit cell farthest
> from my atoms (i.e., Dacapo behavior)?
>
> Basically I'm wondering if I should be centering my atoms in the unit
> cell, or if I can keep them clustered at the bottom.
>
> thanks,
> Andy
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>

It's always 'applied' at the cell edge.  Use non-periodic boundary 
conditions and center the atoms along the relevant direction.  You could 
also use periodic boundary conditions, but centering would still be 
required.

Best regards
Ask