Ionic Velocities

The initial ionic velocities may be specified in Cartesian coordinates in a cell definition file.

%BLOCK IONIC_VELOCITIES
[units]

$$\begin{array}{cccc} CCC_1 \vert I_1 & V_{1x} & V_{1y} & V_{1... ...C_2 \vert I_2 & V_{2x} & V_{2y} & V_{2z} \\ \vdots \end{array}$$

%ENDBLOCK IONIC_VELOCITIES

The first entry on a line is the symbol or atomic number of the ionic species. The correct symbol will be looked up for the atomic species if the atomic number is specified. A symbol can have a maximum of three characters. The next three entries are real numbers representing the velocity of the ion in Cartesian coordinates.

[units] specifies the units in which the positions are defined. If not present, the default is Å/ps.

If this keyword is not present and a molecular dynamics calculation is performed, the ionic velocities will be randomly initialised with the appropriate temperature.