| material | shift_ev | pbe_seconds | pbe_dense_ev | experiment_ev | hse06_seconds | shifted_gap_ev |
|---|---|---|---|---|---|---|
| Si | 0.582 | 3 | 0.644 | 1.12 | 48 | 1.226 |
| SnSe | 0.539 | 7 | 0.499 | 0.86 | 2116 | 1.038 |
| PbTe | 0.412 | 3 | 0.196 | 0.31 | 835 | 0.608 |
| Bi2Te3 | 0.308 | 4 | 0.165 | 0.15 | 1004 | 0.473 |
Band gaps (eV) for Si, SnSe, PbTe and Bi2Te3: dense-mesh PBE(+SOC), coarse-mesh PBE and HSE06 without SOC, the HSE06 minus PBE shift, the shifted gap, and experiment. ABACUS 3.10.1 LCAO, DZP basis, kspacing 0.3 for the coarse runs, 8 cores. Single runs, 2026-10-01.
| Column | Range | Mean | Filled |
|---|---|---|---|
| material | 4 distinct | — | 100% |
| soc_in_dense_run | 2 distinct | — | 100% |
| pbe_dense_ev | 0.165–0.644 | 0.376 | 100% |
| pbe_coarse_nosoc_ev | 0.237–0.815 | 0.5733 | 100% |
| hse06_coarse_nosoc_ev | 0.545–1.227 | 1.033 | 100% |
| shift_ev | 0.308–0.582 | 0.4602 | 100% |
| shifted_gap_ev | 0.473–1.226 | 0.8363 | 100% |
| experiment_ev | 0.15–1.12 | 0.61 | 100% |
| pbe_seconds | 3–7 | 4.25 | 100% |
| hse06_seconds | 48–2,116 | 1,001 | 100% |