[gpaw-users] All-electron calculation

[lauri.lehtovaara]

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?

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()