MAGRES_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 an NMR calculation.

NMR in CASTEP is part of the separately licensed module NMR CASTEP. NMR calculations can only be performed if you have purchased this module.

The MAGRES_KPOINTS_LIST data block has the following format:

%BLOCK MAGRES_KPOINTS_LIST
	R1i     R1j     R1k     R1w
	R2i     R2j     R2k     R2w
	.
	.
	.
%ENDBLOCK MAGRES_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 MAGRES_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 MAGRES_KPOINTS_LIST

See Also:

CASTEP keyword glossary
CASTEP cell keywords and data blocks