[gpaw-users] dipole correction

[Misha Monder]

Hello again,

Ask, could you clarify how I can reload a structure that was generated using the dipole correction poissonsolver? The command you gave below seems to bring back the calculator fine. The problem is to bring back the unit cell (Atoms object): atomic positions, and if possible the electronic structure in the old *.gpw file.

Let me know if there any tests that you want me to run. I don't have too much computing power (a MacPro with 16 virtual cores and 16 GB RAM) but will do what I can.

Many thanks,
Misha




----- Original Message ----
From: Ask Hjorth Larsen <askhl at fysik.dtu.dk>
To: Misha Monder <misha_monder at yahoo.com>
Cc: GPAW users <gpaw-users at listserv.fysik.dtu.dk>
Sent: Wed, June 9, 2010 5:30:07 PM
Subject: Re: [gpaw-users] dipole correction

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