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.
Thermoelectrics API: 5–7x faster band structures, and an HSE06 gap fix that didn't work
We moved the DFT band step to one MPI rank per core, and tested an HSE06 scissor correction for the PBE band gap. The first is live; the second we are not shipping.