Section DEFINE_REGION

• This section provides the possibility to define arbitrary region

• Section path: CP2K_INPUT / MOTION / MD / THERMAL_REGION / DEFINE_REGION

• This section can be repeated and cannot be optional.

• Subsections

  • none

• Keywords

  • LIST
  • TEMPERATURE
  • TEMP_TOL

• Keyword descriptions

  LIST
  	LIST {INTEGER} {INTEGER} .. {INTEGER}
  	Specifies a list of atoms belonging to the region.
  	This required keyword can be repeated and it expects a list of integers.

  TEMPERATURE
  	TEMPERATURE 5.0
  	The temperature in K used to initialize the velocities of the atoms in this region
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00
  	Default unit: [K]

  TEMP_TOL
  	TEMP_TOL 0.0
  	Maximum accepted temperature deviation from the expected value for this region.If temp_tol=0 no rescaling is performed
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00
  	Default unit: [K]