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.
| test | basis | scale | f_electrons | energy_ev_per_atom | moment_ub_per_atom | volume_a3_per_atom |
|---|---|---|---|---|---|---|
| hcp Nd model E(V) | plane waves | 0.94 | -2807.708297 | 4.0184 | 28.4366 | |
| hcp Nd model E(V) | CSW-NAO 4s3p3d3f (shipped) | 0.94 | 3.7463 | -2807.64496 | 4.022 | 28.4366 |
| hcp Nd model E(V) | plane waves | 0.97 | -2807.734999 | 4.0661 | 31.2471 | |
| hcp Nd model E(V) | CSW-NAO 4s3p3d3f (shipped) | 0.97 | 3.7197 | -2807.675884 | 4.0547 | 31.2471 |
| hcp Nd model E(V) | plane waves | 1 | -2807.728345 | 4.1643 | 34.2369 | |
| hcp Nd model E(V) | CSW-NAO 4s3p3d3f (shipped) | 1 | 3.7025 | -2807.672676 | 4.1705 | 34.2369 |
| hcp Nd model E(V) | plane waves | 1.03 | -2807.695456 | 4.2085 | 37.4116 | |
| hcp Nd model E(V) | CSW-NAO 4s3p3d3f (shipped) | 1.03 | 3.6779 | -2807.642499 | 4.2101 | 37.4116 |
| hcp Nd model E(V) | plane waves | 1.06 | -2807.64389 | 4.2952 | 40.7767 | |
| hcp Nd model E(V) | CSW-NAO 4s3p3d3f (shipped) | 1.06 | 3.6775 | -2807.489922 | 4.1712 | 40.7767 |
| hcp Nd model E(V) | plane waves | 1.09 | -2807.577197 | 4.4598 | 44.3378 | |
| hcp Nd model E(V) | CSW-NAO 4s3p3d3f (shipped) | 1.09 | 3.6774 | -2807.410579 | 4.3057 | 44.3378 |