PHONON_FINE_KPOINT_LIST (.cell)

Keyword type

Block

Description

Phonon frequencies are calculated on a coarse set of wavevectors using DFPT and interpolated onto a list of k-points defined by this data block, it has the same format as KPOINTS_LIST.

Example

%BLOCK PHONON_FINE_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_FINE_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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