[gpaw-users] DFT+U

[Chuck fus]

Hi guys,
I'm trying to run a DFT+U calculation following this link
https://wiki.fysik.dtu.dk/gpaw/epydoc/gpaw.test.Hubbard_U-pysrc.html
and I encountered a couple of issues. In particular finding the +U
setup for the element with the U parameter, saying 'Could not find
10:d,6.0.PBE-setup for "Ni'
The input file is below. Very best regards and thanks in advance
Danny

a = 4.19 # Lattice constants
b=a/np.sqrt(2)
mgo = Atoms(symbols='Ni2O2',
               pbc=True,
               cell=(b, b, a),
               positions=[(0, 0, 0),
                           (b/2, b/2, a/2),
                           (0, 0, a/2),
                           (b/2, b/2, 0)],
                magmoms=(2,-2,0,0))

calc = GPAW(nbands= -20,
      h=0.2,
      occupations=FermiDirac(width=0.05),
      poissonsolver=PoissonSolver(nn='M', relax='J'),
      setups={'Ni': '10:d,6.0'},
      convergence={'eigenstates':8e-4,'density': 1.0e-2,'energy': 0.1},
      kpts=(2, 2, 2),
      xc='PBE')
mgo.set_calculator(calc)
energy =mgo.get_potential_energy()