Geometry Optimisation with CASTEP
Geometry Optimisation with CASTEP
Geometry Optimisation with CASTEP
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❍<br />
■ Atomic masses<br />
■ The location of the pseudopotential libraries<br />
■ External pressure that is to be applied to the supercell<br />
The .param file<br />
■ General Job Parameters<br />
■ Basis Set Parameters<br />
■ Variable Cell Calculations<br />
■ Electronic Minimisation Parameters<br />
●<br />
●<br />
Example - Bulk Silicon<br />
Outputs<br />
❍ The .castep file<br />
❍ The .geom file<br />
❍ The .check file<br />
❍ Other output files<br />
● Checking the absolute convergence of our Bulk Silicon Calculation<br />
● A Variable Cell calculation for Bulk Silicon.<br />
● Example - A Bulk Terminated Silicon Surface<br />
● References<br />
● About this document ...<br />
2005-04-04