Electron configurations and radius cutoffs for PAW pseudopotentials of each element.
| Element | Electron configuration | Radius cutoff (bohr) |
|---|---|---|
| Boron (B) | [He] 2s2 2p1 | 1.70 |
| Nitrogen (N) | [He] 2s2 2p3 | 1.20 |
| Oxygen (O) | [He] 2s2 2p4 | 1.41 |
| Carbon (C) | [He] 2s2 2p2 | 1.51 |
| Phosphorus (P) | [Ne] 3s2 3p3 | 1.91 |
| Silicon (Si) | [Ne] 3s2 3p2 | 1.91 |