[gpaw-users] All-electron calculation

[Jens Jørgen Mortensen]

Den 29-11-2012 13:33, lauri.lehtovaara skrev:
> Hi,
>
> I'm trying to do "ae" calculation for a hydrogen atom, i.e., calculation
> on grid without PAW. If I remember correctly this used to work, but I
> cannot get it working... Any tips?

This functionality was removed some years ago, but it is now back! 
Please give it a try.

Jens Jørgen

> Cheers,
>
>       - Lauri
>
> from ase import Atoms
> import gpaw
>
> atoms = Atoms('H', [(0.0,  0.0, 0.0)])
> atoms.set_cell((7.,7.,7.))
> atoms.center()
>
> #calc = gpaw.GPAW(h=0.25)
> calc = gpaw.GPAW(h=0.05, setups='ae')
> atoms.set_calculator(calc)
> atoms.get_potential_energy()
>
>
>
>
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users