Geometry Optimisation with CASTEP

Next: Cell symmetry Up: The .cell file and Previous: The Initial Configuration of
The k-point sampling grid
The points in k-space at which the Brillouin zone is to be sampled can be defined in one of three ways.
As a list
%BLOCK KPOINTS_LIST
units
%BLOCK KPOINTS_LIST
The first three numbers on a line are the co-ordinates of a k-point as fractions of the relevent reciprocal
space lattice vector. The final number is a weight for the k-point. The weights of all n k-points must add
up to 1.
Another way is to use a Monkhurst-Pack grid and there are two ways of doing this.
The first way is to specify the grid dimensions in the three directions of the reciprocal space lattice
vectors
KPOINTS_MP_GRID
So, for example, we could have a 2x2x2 grid or a 3x4x1 grid. The choice depends upon computational
resources and whether a more detailed sampling of the electronic wave function is required in a given
reciprocal space direction.
A second way of requesting a Monkhurst-Pack grid is to specify a minimum grid density.