PHONON_SUPERCELL_MATRIX (.cell)

Keyword type

Block

Description

The supercelling matrix for force constant matrix calculations. The supercell matrix is specified by a 3 × 3 integer matrix which gives the supercell used in finite-difference phonon calculations.

Example

%BLOCK PHONON_SUPERCELL_MATRIX
 2 2 0
 0 2 2
 2 0 2
%ENDBLOCK PHONON_SUPERCELL_MATRIX

See Also:

KPOINTS_LIST
CASTEP keyword glossary
CASTEP cell keywords and data blocks