Wall time of the ABACUS SCF + NSCF band step on 8 cores, old layout (2 MPI ranks x 4 threads) vs new layout (8 ranks x 1 thread with k-point pools). Single runs, 2026-10-01. PBE, with SOC for PbTe, Bi2Te3 and SnSe.
| soc | atoms | speedup | material | ks_gap_ev | new_layout_s | nscf_kpoints |
|---|---|---|---|---|---|---|
| false | 2 | 2.5 | Si | 0.644 | 4 | 286 |
| true | 2 | 5.2 | PbTe | 0.196 | 34 | 4913 |
| true | 5 | 6.7 | Bi2Te3 | 0.165 | 61 | 2023 |
| true | 8 | 5.6 | SnSe | 0.499 | 119 | 1440 |