Table 1 Calculated binding energies of ground state \({E}_{1{{{{{\rm{s}}}}}}({{{{{{\rm{A}}}}}}}_{1})}\) and energies of excited \({E}_{1{{{{{\rm{s}}}}}}({{{{{{\rm{T}}}}}}}_{2})}\) and \({E}_{1{{{{{\rm{s}}}}}}({{{{{\rm{E}}}}}})}\) states using Perdew–Burke–Ernzerhof (PBE) and Heyd, Scuseria, and Ernzerhof (HSE) functionals.
n | \({E}_{1{{{{{\rm{s}}}}}}({{{{{{\rm{A}}}}}}}_{1})}\) (meV) | \({E}_{1{{{{{\rm{s}}}}}}({{{{{{\rm{T}}}}}}}_{2})}\) (meV) | \({E}_{1{{{{{\rm{s}}}}}}({{{{{\rm{E}}}}}})}\) (meV) | ||||
|---|---|---|---|---|---|---|---|
VASP | CP2K | VASP | CP2K | VASP | CP2K | ||
PBE | 2 | 398.98 | 416.03 | 138.78 | 136.20 | 108.29 | 105.35 |
3 | 189.10 | 203.49 | 88.08 | 96.22 | 69.76 | 75.14 | |
4 | 93.21 | 98.62 | 56.26 | 59.14 | 49.06 | 51.31 | |
5 | 64.05 | 67.71 | 44.06 | 45.52 | 40.36 | 41.45 | |
6 | 50.21 | 52.76 | 36.96 | 37.42 | 34.74 | 34.87 | |
7 | – | 44.18 | – | 31.95 | – | 30.10 | |
8 | – | 39.25 | – | 27.99 | – | 26.42 | |
HSE | 2 | 620.85 | 605.58 | 152.53 | 156.11 | 128.97 | 119.14 |
3 | 277.27 | 271.86 | 95.05 | 94.43 | 84.54 | 77.88 | |
4 | 134.92 | 131.16 | 64.60 | 62.52 | 58.12 | 55.17 | |
5 | 88.17 | 86.93 | 51.17 | 48.24 | 47.57 | 44.34 | |
Final prediction | 46.07 | 43.03 | 37.22 | 30.34 | 35.87 | 29.24 | |
45.59 | 33.88 | 32.54 | |||||
