From  

CASTEP: TiN

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.

Input files

Image of the TiN simulation cell, repeated twice in each direction

The image was rendered using jmol.

Retrieved from http://www.castep.org/CASTEP/TiN
Page last modified on March 13, 2017, at 09:35 PM