The al3x3 simulation cell comprises a 270-atom sapphire surface, with a vacuum gap. There are only 2 k-points, so it is a good test of the performance of CASTEP's other parallelisation strategies.

Input files

Image of the al3x3 simulation cell, repeated twice in each direction

The image was rendered using jmol.

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Page last modified on March 13, 2017, at 09:35 PM