E(V), moment and Mulliken 4f occupation on 2-atom hcp models of Nd and Sm at 150 Ry, plane waves against the shipped CSW-NAO 4s3p3d3f bases, all with the jingslaw PseudoDojo FR pseudopotentials (4f in valence), PBE, collinear FM. The Sm plane-wave point at 1.09 failed and is omitted. For Nd, PW and LCAO land in different near-degenerate 4f^3 states at 1.06-1.09; compare 0.94-1.03.
| Column | Range | Mean | Filled |
|---|---|---|---|
| test | 2 distinct | — | 100% |
| basis | 2 distinct | — | 100% |
| scale | 0.94–1.12 | 1.028 | 100% |
| volume_a3_per_atom | 27.58–48.1 | 37.01 | 100% |
| energy_ev_per_atom | -3,294–-2,807 | -3,042 | 100% |
| moment_ub_per_atom | 4.018–6.791 | 5.357 | 100% |
| f_electrons | 3.677–5.9 | 4.781 | 52% |