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Geometry Optimisation with CASTEP

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Next: Example - A Bulk Up: <strong>Geometry</strong> <strong>Optimisation</strong> <strong>with</strong> <strong>CASTEP</strong> Previous: Checking the absolute convergence<br />

A Variable Cell calculation for Bulk Silicon.<br />

In our bulk Silicon calculation we had a rigid supercell shape and the starting atomic positions of the silicon atoms<br />

were those known to be correct. What effect will a variable cell calculation have?<br />

In the cell file<br />

FIX_ALL_CELL : FALSE<br />

In the .param file our keywords are;<br />

finite_basis_corr : 2<br />

which ensures that an automatic finite basis set correction is made<br />

The complete output is in the link. We see that the first three steps are indeed singlepoint energy calculations<br />

Calculating finite basis set correction <strong>with</strong> 3 cut-off energies.<br />

Calculating total energy <strong>with</strong> cut-off of 270.000eV.<br />

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