The TiN simulation cell comprises a 32-atom TiN surface, with a single H atom adsorbed, and a vacuum gap separating the system from its periodic images. There are 8 k-points, so it should perform well on 1, 2, 4 and 8 cores, and as there are not many atoms the run time is relatively short. Beyond 8 cores the performance relies on CASTEP's other parallelisation strategies.
- TiN.tgz Input cell and param files, plus the relevant pseudopotentials
The image was rendered using jmol.