SUPERCELL_KPOINT_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 supercell FD phonon calculation, along with the associated weights. It has the same format as KPOINTS_LIST.

Example

%BLOCK SUPERCELL_KPOINT_LIST
    0.0000000000    0.0000000000    0.0000000000    0.0800000000
    0.0000000000    0.0833333333    0.0000000000    0.0400000000
    0.0000000000    0.1666666667    0.0000000000    0.0400000000
    0.0000000000    0.2500000000    0.0000000000    0.0400000000
    0.0000000000    0.3333333333    0.0000000000    0.0400000000
    0.0000000000    0.4166666667    0.0000000000    0.0400000000
    0.0000000000    0.5000000000    0.0000000000    0.0400000000
    0.0000000000    0.5000000000    0.0833333333    0.0400000000
    0.0000000000    0.5000000000    0.1666666667    0.0400000000
    0.0000000000    0.5000000000    0.2500000000    0.0400000000
    0.0000000000    0.5000000000    0.3333333333    0.0400000000
    0.0000000000    0.5000000000    0.4166666667    0.0400000000
    0.0000000000    0.5000000000    0.5000000000    0.0400000000
    0.0000000000    0.4166666667    0.5000000000    0.0400000000
    0.0000000000    0.3333333333    0.5000000000    0.0400000000
    0.0000000000    0.2500000000    0.5000000000    0.0400000000
    0.0000000000    0.1666666667    0.5000000000    0.0400000000
    0.0000000000    0.0833333333    0.5000000000    0.0400000000
    0.0000000000    0.0000000000    0.5000000000    0.0400000000
    0.0000000000    0.0000000000    0.4166666667    0.0400000000
    0.0000000000    0.0000000000    0.3333333333    0.0400000000
    0.0000000000    0.0000000000    0.2500000000    0.0400000000
    0.0000000000    0.0000000000    0.1666666667    0.0400000000
    0.0000000000    0.0000000000    0.0833333333    0.0400000000
%ENDBLOCK SUPERCELL_KPOINT_LIST
See Also:

KPOINTS_LIST
CASTEP keyword glossary
CASTEP cell keywords and data blocks

Accelrys Materials Studio 8.0 Help: Wednesday, December 17, 2014
Legal Notices