Geometry Optimisation with CASTEP
Geometry Optimisation with CASTEP
Geometry Optimisation with CASTEP
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Next: The Initial Configuration of Up: The .cell file and Previous: The .cell file and<br />
The Size and Shape of the Supercell<br />
There are two ways to specify this. Cartesian coordinates can be used<br />
%BLOCK LATTICE_CART<br />
units<br />
%ENDBLOCK LATTICE_CART<br />
Where, for example, is the x-component of the second lattice vector and is the z-component<br />
of the third lattice vector and so on.<br />
The supercell can also be defined in terms of the magnitudes of the lattice vectors<br />
%BLOCK LATTICE_ABC<br />
units<br />
%ENDBLOCK LATTICE_ABC<br />
, and are the magnitudes of , and and , and are the values of ,<br />
and .
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