Calculating band structure properties produces electronic energies along high symmetry directions in the Brillouin zone. The standard path for each lattice type is taken from Bradley and Cracknell (1972). The path can be modified using the CASTEP Band Structure Options dialog. The density of points along the path, which affects the appearance of the resulting chart, can be controlled by the selection for the k-point set dropdown list or the approximate k-point separation can be manually specified in the Separation text box, in Å-1, on the Properties tab of the CASTEP Calculation dialog. Conduction band states can be included by specifying a nonzero value in the Empty bands text box on the same tab.
You are not required to use the same exchange-correlation functional in the band structure calculation as in the main calculation. This allows you to select a nonlocal screened-exchange functional to study the electronic structure after performing, for example geometry optimization with a variable cell using the GGA functional.
CASTEP does not support the use of nonlocal functionals (screened exchange, exact exchange, etc.) for ultrasoft pseudopotentials, i.e., nonlocal functionals can only be requested if all the pseudopotentials for the calculation are specified as norm-conserving.
To calculate band structure
Mulliken population analysis
Hirshfeld charge analysis
Phonon density of states
Density of states and partial density of states
CASTEP Calculation dialog