SmCo5 (mp-1429, P6/mmm)

Converged Mulliken magnetic moments (FiM: Sm spin −6.37 μB against Co +1.65; net 1.90 μB/cell, 0.26 T). PBE, 150 Ry, mixing 0.1, smearing 0.1 eV. Ground state: 0.71 eV/f.u. below the FM state at the same settings.

Converged Mulliken magnetic moments (FM: Sm spin +4.84 μB parallel to Co; net 13.06 μB/cell). PBE, 150 Ry, mixing 0.1, smearing 0.1 eV. Metastable: 0.71 eV/f.u. above the FiM ground state.

Converged Mulliken magnetic moments (FM: Sm spin +4.84 μB parallel to Co; net 13.05 μB/cell). PBE, 150 Ry, mixing 0.2, smearing 0.05 eV. Metastable state; see the FiM run.

Neodymium and samarium now have validated 4f-in-valence bases on Ouro DFT. SmCo₅ converges to the Hund's-rule state, with Sm spin against Co and 0.71 eV/f.u. lower, once the SCF is damped. DFT+U on an open 4f shell still wanders between states; this post covers what occupation-matrix control fixed and what it didn't.