Geometry Optimisation with CASTEP
Geometry Optimisation with CASTEP
Geometry Optimisation with CASTEP
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Next: The .cell file and Up: <strong>Geometry</strong> <strong>Optimisation</strong> <strong>with</strong> <strong>CASTEP</strong> Previous: Recipe<br />
Inputs<br />
There are three principal inputs; the .cell file, the .param file and the pseudopotential<br />
library.<br />
Subsections<br />
●<br />
The .cell file and Pseudopotential libraries<br />
❍ The Size and Shape of the Supercell<br />
❍ The Initial Configuration of the Atoms Within the Supercell<br />
❍ The k-point sampling grid<br />
❍ Cell symmetry<br />
❍ Constraints on the cell size/shape<br />
❍ Constraints on the movement of ions<br />
❍ Atomic masses<br />
❍ The location of the pseudopotential libraries<br />
❍ External pressure that is to be applied to the supercell<br />
●<br />
The .param file<br />
❍ General Job Parameters<br />
❍ Basis Set Parameters<br />
❍ Variable Cell Calculations<br />
❍ Electronic Minimisation Parameters<br />
2005-04-04
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