Velocities

Velocities

Section System::Velocities
Type block

If XYZVelocities, PDBVelocities, and XSFVelocities are not present, Octopus will try to fetch the initial atomic velocities from this block. If this block is not present, Octopus will set the initial velocities to zero. The format of this block can be illustrated by this example:

%Velocities
  ‘C’ | -1.7 | 0.0 | 0.0
  ‘O’ |  1.7 | 0.0 | 0.0
%

It describes one carbon and one oxygen moving at the relative velocity of 3.4 velocity units.

Note: It is important for the velocities to maintain the ordering in which the atoms were defined in the coordinates specifications.