The SiC512 benchmark computes the electronic ground state of a 512-atom 3C-SiC (cubic) bulk structure. The full description of the benchmark including input files is given at http://qboxcode.org/trac/wiki/SiC512
. This benchmark is used as a test of the basic functionality of Qbox. The main parameters of the calculations are:
- Norm conserving pseudopotentials for Si and C
- Plane wave energy cutoff 35 Ry
- LDA Ceperley-Alder exchange-correlation
The calculation completes in approximately 95 s. on BG/Q (ANL Mira) using 512 nodes/4 threads/4096 tasks (8 tasks/node).