Table 3 Electronic temperatures used in QE calculations and GAP hyperparameters
Ne/Si | Te (K) [gapped] | Te (K) [non-gapped] | Cutoff [Ã…] | nsparse | \({n}_{\max }\) | \({l}_{\max }\) |
|---|---|---|---|---|---|---|
0 | 1579 | 1579 | 5.0 | 12,000 | 12 | 10 |
0.05 | 1579 | 395 | 4.0 | 6000 | 10 | 6 |
0.1 | 1579 | 790 | 5.0 | 9000 | 12 | 10 |
0.15 | 1579 | 1184 | 5.5 | 12,000 | 14 | 12 |
0.2 | 1579 | 1579 | 5.5 | 12,000 | 12 | 12 |
0.25 | 1579 | 1974 | 5.5 | 12,000 | 12 | 12 |
0.3 | 1579 | 2369 | 5.5 | 12,000 | 12 | 12 |
0.4 | 1579 | 3158 | 6.0 | 12,000 | 14 | 12 |
0.2 | 3947 | 1579 | 5.5 | 12,000 | 12 | 12 |