There are two ways to specify this. Cartesian coordinates can be used
%BLOCK LATTICE_CART units
%ENDBLOCK LATTICE_CART
Where, for example, is the x-component of the second
lattice vector and
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
%ENDBLOCK LATTICE_ABC
,
and
are the magnitudes of
,
and
and
,
and
are the values of
,
and
.
In both cases if [units] are not specified default units of Å are automatically used. However, angles must be specified in degrees.