KPOINTS_MP_GRID or KPOINT_MP_GRID (.cell)

Keyword type

Block

Description

This data block contains Monkhorst-Pack grid parameters for generating the SCF k-points and their weights. According to the crystal symmetry, CASTEP symmetrizes the points after generation.

Default

Generate the Monkhorst-Pack grid parameters from the KPOINTS_MP_SPACING value.

Example

kpoints_mp_grid 3 4 6

See Also:

KPOINTS_MP_SPACING
CASTEP keyword glossary
CASTEP cell keywords and data blocks