[gpaw-users] Electrostatic potential i GPAW

[Jens Jørgen Mortensen]

On Wed, 2010-11-24 at 11:49 -0800, Poul Georg Moses wrote:
> Hi Jens Jørgen
> 
> Thanks. I must admit that it is not really clear to me from
> 
> https://wiki.fysik.dtu.dk/gpaw/devel/electrostatic_potential.html
> 
> how we get the electrostatic potential from the pseudo electrostatic 
> potential.

The pseudo electrostatic potential is identical to the true
electrostatic potential outside the PAW augmentation spheres.  The PAW
correction is only inside the spheres - the true potential diverges at
the nuclei.

What are you using the electrostatic potential for?

Jens Jørgen

> I tried to look at the source code for get_electrostatic_corrections(), 
> but I must admit that I have been away from the code to long to quickly 
> trace back and figure out how to correct the pseudo electrostatic potential.
> 
> Thanks,
> 
> Poul Georg and Frank
> 
> On 11/24/10 2:14 AM, Jens Jørgen Mortensen wrote:
> > On Tue, 2010-11-23 at 11:26 -0800, Abild-Pedersen, Frank wrote:
> >> Hej Jens Jørgen
> >>
> >> Jeg er rendt ind i et lille problem herovre.
> >> Jeg vil gerne plotte det electrostatiske potential fra en GPAW beregning men kan kun komme i naerheden af det effektive potential.
> >> Er der et simpelt script eller en one-liner der kan hjaelpe mig her?
> > You can get the electrostatic potential like this:
> >
> >      v = calc.hamiltonian.vHt_g
> >
> > The unit is Hartree.  If the calculation is parallelized over space,
> > then you may want to collect the array on the master:
> >
> >      v = calc.hamiltonian.finegd.collect(v)
> >
> > If you want to get the potential from a gpw file, then you must do this
> > first:
> >
> >      calc = GPAW('abc.gpw')
> >      calc.restore_state()
> >
> > The electrostatic potential is not stored in the gpw file, but the
> > density is and restore_state() will solve the Poisson equation to get
> > the potential.
> >
> > Note that this is the pseudo electrostatic potential.  There is a PAW
> > correction to this:
> >
> >    https://wiki.fysik.dtu.dk/gpaw/devel/electrostatic_potential.html
> >
> > Jens Jørgen
> >
> >
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