BS_KPOINT_LIST (.cell)
Keyword type
Block
Description
This data block contains a list of k-points at which the Brillouin zone will be sampled during non-self consistent band structure calculations, along with the associated weights. It has the same format as KPOINTS_LIST.
The k-point weight in this data block is optional. If no weights are specified, the weights for each k-point are assumed to be equal.
Example
%BLOCK BS_KPOINT_LIST
0.0000000000 0.0000000000 0.0000000000 0.0800000000
0.0000000000 0.0833333333 0.0000000000 0.0400000000
0.0000000000 0.1666666667 0.0000000000 0.0400000000
0.0000000000 0.2500000000 0.0000000000 0.0400000000
0.0000000000 0.3333333333 0.0000000000 0.0400000000
0.0000000000 0.4166666667 0.0000000000 0.0400000000
0.0000000000 0.5000000000 0.0000000000 0.0400000000
0.0000000000 0.5000000000 0.0833333333 0.0400000000
0.0000000000 0.5000000000 0.1666666667 0.0400000000
0.0000000000 0.5000000000 0.2500000000 0.0400000000
0.0000000000 0.5000000000 0.3333333333 0.0400000000
0.0000000000 0.5000000000 0.4166666667 0.0400000000
0.0000000000 0.5000000000 0.5000000000 0.0400000000
0.0000000000 0.4166666667 0.5000000000 0.0400000000
0.0000000000 0.3333333333 0.5000000000 0.0400000000
0.0000000000 0.2500000000 0.5000000000 0.0400000000
0.0000000000 0.1666666667 0.5000000000 0.0400000000
0.0000000000 0.0833333333 0.5000000000 0.0400000000
0.0000000000 0.0000000000 0.5000000000 0.0400000000
0.0000000000 0.0000000000 0.4166666667 0.0400000000
0.0000000000 0.0000000000 0.3333333333 0.0400000000
0.0000000000 0.0000000000 0.2500000000 0.0400000000
0.0000000000 0.0000000000 0.1666666667 0.0400000000
0.0000000000 0.0000000000 0.0833333333 0.0400000000
%ENDBLOCK BS_KPOINT_LIST
See Also:
KPOINTS_LIST
CASTEP keyword glossary
CASTEP cell keywords and data blocks