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

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