Section VEL_CONTROL

• Setup parameters to control the velocity during a BAND MD run.

• Section path: CP2K_INPUT / MOTION / BAND / OPTIMIZE_BAND / MD / VEL_CONTROL

• This section cannot be repeated and cannot be optional.

• Subsections

  • none

• Keywords

  • ANNEALING
  • PROJ_VELOCITY_VERLET
  • SD_LIKE

• Keyword descriptions

  ANNEALING
  	Specify the annealing coefficient
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+00

  PROJ_VELOCITY_VERLET
  	PROJ_VELOCITY_VERLET <LOGICAL>
  	Uses a Projected Velocity Verlet instead of a normal Velocity Verlet. Every time the cosine between velocities and forces is < 0 velocities are zeroed.
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  SD_LIKE
  	SD_LIKE <LOGICAL>
  	Zeros velocity at each MD step emulating a steepest descent like(SD_LIKE) approach
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.