Geometry Optimisation with CASTEP

Next: Constraints on the cell Up: The .cell file and Previous: The k-point sampling grid
Cell symmetry
If the unit cell is invariant under certain symmetry operations these can be specified in the .cell file
%BLOCK SYMMETRY_OPS
%ENDBLOCK SYMMETRY_OPS
Each symmetry operation occupies four lines. The first three lines make a 3x3 array that represent a
symmetry rotation and the next line is the translation associated with this rotation.
Another way is to allow CASTEP to automatically find the highest symmetry group that applies to the
structure.
SYMMETRY_GENERATE
Note of caution; with a non-cubic cell or with a cell in which the c vector is not along the z direction the
automatic symmetry generation can sometimes fail to find all of the symmetry operations that apply to a
supercell.