IONIC_VELOCITIES (.cell)
Keyword type
Block
Description
This data block contains the initial velocities of the ions, in Cartesian coordinates. It has the following format:
%BLOCK IONIC_VELOCITIES [units] V1x V1y V1z V2x V2y V2z . . . %ENDBLOCK IONIC_VELOCITIES
The entries are real numbers representing the velocity of the ion in Cartesian coordinates.
[units] specifies the units in which the velocities are defined. If no units are given, the default of Å/ps is used.
If this keyword is not present and a molecular dynamics calculation is performed, the ionic velocities will be randomly initialized with respect to the simulation temperature.
Example
%BLOCK IONIC_VELOCITIES ang/ps 1.000 2.000 1.000 2.000 3.000 3.000 -2.000 -3.000 -3.000 -1.000 -2.000 -1.000 %ENDBLOCK IONIC_VELOCITIES
See Also:
CASTEP keyword glossary
CASTEP cell keywords and data blocks