BS_KPOINT_PATH (.cell)

Keyword type

Block

Description

This data block defines a path through reciprocal space, on which lie the k-points used for non-self consistent band structure calculations. It has the following format:

%BLOCK BS_KPOINT_PATH
	R1i R1j R1k 
	R2i R2j R2k 
	.
	.
	.
%ENDBLOCK BS_KPOINT_PATH

The three numbers on each line are the fractional positions of the k-point relative to the reciprocal space lattice vectors. The k-points define a continuous sequence of straight line segments. The path will be open unless the first and last point in the list are identical.

The maximum spacing of the points sampled along each line segment is defined by BS_KPOINT_PATH_SPACING.

Example

%BLOCK BS_KPOINT_PATH
    0.3333333333    0.3750000000    0.3333333333
    0.3333333333    0.3750000000    0.0000000000
    0.3333333333    0.1250000000    0.3333333333
    0.3333333333    0.1250000000    0.0000000000
    0.0000000000    0.3750000000    0.3333333333
    0.0000000000    0.3750000000    0.0000000000
    0.0000000000    0.1250000000    0.3333333333
    0.0000000000    0.1250000000    0.0000000000
%ENDBLOCK BS_KPOINT_PATH

See Also:

BS_KPOINT_PATH_SPACING
CASTEP keyword glossary
CASTEP cell keywords and data blocks