Partial occupancies of the electronic states were set with a fourth-order Methfessel-Paxton smearing with a width of 0.3 eV. Bulk δ-Pu and PuH 2 were modeled using 32 plutonium atoms and periodic boundary conditions. The magnetic moments of Pu atoms were treated using collinear SP and were alternated along (100) planes to give antiferromagnetic (AFM) configurations. A 5 × 5 × 5