[gpaw-users] dipole correction

[Ask Hjorth Larsen]

On Wed, 9 Jun 2010, Misha Monder wrote:

> Thank you Ask.
>
>
> I am calculating reaction energies for adsorption reactions as well as 
> the vibrational frequencies for the adsorbed species.
>
> I get an error if I try to 'restart' a structure that was solved using 
> dipole correction.
>
> The command I use for activating dipole correction:
> ps=PoissonSolver(nn=3)
> calc = GPAW(xc='RPBE', ..., poissonsolver=DipoleCorrectionPoissonSolver(ps, 2), ...)
>
> The output reports that the Poisson solver is using a '17 nearest neighbors central finite-difference stencil'.
>
> This is with the release version GPAW 0.7.6383. Is the restart issue a known problem?

Yeah, unfortunately I never got around to fixing these things.  As a 
workaround, use

   GPAW('restartfile.gpw', poissonsolver=(...create a new one...), ...)

That'll overrule the "illegal" dipole-correcting one.  I'm a rather busy 
these days, but at some point we also need to verify that the dipole 
correction really works like it should, write a unit test and so on. 
Maybe even some documentation.

Regards
Ask