Table 1 Energies per ion of the lowest energy structures obtained for differently sized supercells of O3-Na2/3[Li1/6Fe1/6Co1/6Ni1/6Mn1/3]O2 with the different heuristics implemented in GOAC (all calculations performed on 128 physical CPU cores and using 128 OpenMP threads)
From: Optimization of Coulomb energies in gigantic configurational spaces of multi-element ionic crystals
Energy per ion [eV] | |||||||||
|---|---|---|---|---|---|---|---|---|---|
\(\sqrt{3}\)-Cell | NConf | tC [s] | tR [h] | GD | MC | SA | REMC | GA | HY |
2 × 2 × 1 | 1031 | 0.0 | 1 | −22.080 | −22.080 | −22.080 | −22.080 | −22.080 | −22.080 |
2 × 2 × 2 | 1064 | 0.0 | 1 | −22.071 | −22.082 | −22.096 | −22.096 | −22.096 | −22.096 |
4 × 4 × 1 | 10132 | 0.1 | 1 | −22.040 | −22.027 | −22.087 | −22.087 | −22.042 | −22.087 |
4 × 4 × 2 | 10269 | 0.5 | 2 | −22.013 | −22.006 | −22.096 | −22.096 | −21.772 | −22.040 |
6 × 6 × 1 | 10303 | 0.5 | 2 | – | −22.003 | −22.078 | −22.083 | −21.814 | −22.029 |
8 × 8 × 1 | 10543 | 1.6 | 4 | – | −21.975 | −22.031 | −22.022 | −21.625 | −21.986 |
6 × 6 × 2 | 10611 | 1.9 | 8 | – | −21.984 | −22.040 | −22.031 | −21.589 | −21.992 |
6 × 6 × 3 | 10920 | 3.8 | 16 | – | −21.970 | −22.018 | −22.006 | −21.548 | −21.975 |
