[gpaw-users] dipole correction

[Ask Hjorth Larsen]

Dear Misha

On Wed, 9 Jun 2010, Misha Monder wrote:

> 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

calc = GPAW('filename.gpw', ...)
system = calc.get_atoms()

The electronic structure is in the calculator object.

You don't have to run any tests - what I meant to say was that there are a 
few things that ideally should be finished, relating to the dipole 
correction.  But you can use it nonetheless.

Regards
Ask