[gpaw-users] Electrostatic potential i GPAW

[Poul Georg Moses]

  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.

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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