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The Size and Shape of the Supercell

There are two ways to specify this. Cartesian coordinates can be used

%BLOCK LATTICE_CART
units
$ R_{1x}$ $ R_{1y}$ $ R_{1z}$
$ R_{2x}$ $ R_{2y}$ $ R_{2z}$
$ R_{3x}$ $ R_{3y}$ $ R_{3z}$
%ENDBLOCK LATTICE_CART

Where, for example, $ R_{2x}$ is the x-component of the second lattice vector and $ R_{3z}$ is the z-component of the third lattice vector and so on.
The supercell can also be defined in terms of the magnitudes of the lattice vectors

%BLOCK LATTICE_ABC
units
$ R_{a}$ $ R_{b}$ $ R_{c}$
$ R_{\alpha}$ $ R_{\beta}$ $ R_{\gamma}$
%ENDBLOCK LATTICE_ABC

$ R_{a}$, $ R_{b}$ and $ R_{c}$ are the magnitudes of $ \bm{a}$, $ \bm{b}$ and $ \bm{c}$ and $ R_{\alpha}$, $ R_{\beta}$ and $ R_{\gamma}$ are the values of $ \alpha$, $ \beta$ and $ \gamma$.

In both cases if [units] are not specified default units of Å are automatically used. However, angles must be specified in degrees.



2005-04-04