KPOINTS_LIST (.cell)
Keyword type
Block
Description
This data block contains a list of k-points at which the Brillouin zone will be sampled during a self consistent calculation to find the electronic ground state, along with the associated weights. It has the following format:
%BLOCK KPOINTS_LIST R1i R1j R1k R1w R2i R2j R2k R2w . . . %ENDBLOCK KPOINTS_LIST
The first three entries on a line are the fractional positions of the k-point relative to the reciprocal space lattice vectors.
The final entry on a line is the weight of the k-point relative to the others specified. The sum of the weights must be equal to 1.
Example
%BLOCK KPOINTS_LIST 0.3333333333 0.3750000000 0.3333333333 0.2222222222 0.3333333333 0.3750000000 0.0000000000 0.1111111111 0.3333333333 0.1250000000 0.3333333333 0.2222222222 0.3333333333 0.1250000000 0.0000000000 0.1111111111 0.0000000000 0.3750000000 0.3333333333 0.1111111111 0.0000000000 0.3750000000 0.0000000000 0.0555555556 0.0000000000 0.1250000000 0.3333333333 0.1111111111 0.0000000000 0.1250000000 0.0000000000 0.0555555556 %ENDBLOCK KPOINTS_LIST
See Also:
CASTEP keyword glossary
CASTEP cell keywords and data blocks