Benchmark Systems

During this work, 3 benchmark systems provided by the Sheffield group were used for testing and benchmarking.

1.

CNT40 - Small nanotube of 16 C atoms in unit cell of length 8.5Å

2.

Silicon - 64 atoms of crystalline bulk silicon in unit cell of length 20.5Å

3.

CNT80 - Larger nanotube of 96 C atoms in unit cell of length 24.3Å

The CNT40 test case is too small to be of much practical interest, but has the advantage of a very short runtime and so is a useful test during development. The other two, particularly CNT80, are closer to the cutting edge of what can be achieved with the code to date.