PHONON_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 phonon calculations, along with the associated weights. It has the same format as KPOINTS_LIST.

The k-point weight in this data block is optional. If no weights are specified, the weights for each k-point are assumed to be equal.

Example

%BLOCK PHONON_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 PHONON_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
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