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.
| Column | Range | Mean | Filled |
|---|---|---|---|
| material | 4 distinct | — | 100% |
| atoms | 2–8 | 4.25 | 100% |
| soc | 2 distinct | — | 100% |
| nscf_kpoints | 286–4,913 | 2,166 | 100% |
| old_layout_s | 10–661 | 314.5 | 100% |
| new_layout_s | 4–119 | 54.5 | 100% |
| speedup | 2.5–6.7 | 5 | 100% |
| ks_gap_ev | 0.165–0.644 | 0.376 | 100% |