Section CENTER_COORDINATES

• Allows centering the coordinates of the system in the box. The centering point can be defined by the user.

• Section path: CP2K_INPUT / FORCE_EVAL / SUBSYS / TOPOLOGY / CENTER_COORDINATES

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • CENTER_POINT

• Keyword descriptions

  SECTION_PARAMETERS
  	&CENTER_COORDINATES {Logical}
  	Controls the activation of the centering method
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  CENTER_POINT
  	CENTER_POINT {Real} {Real} {Real}
  	Specify the point used for centering the coordinates. Default is to center the system in cell/2.
  	This keyword cannot be repeated and it expects precisely 3 reals.