Section TEMP_CONTROL

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

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

• This section cannot be repeated and cannot be optional.

• Subsections

  • none

• Keywords

  • TEMPERATURE
  • TEMP_TOL
  • TEMP_TOL_STEPS

• Keyword descriptions

  TEMPERATURE
  	Specify the target temperature
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default unit: [K]

  TEMP_TOL
  	Specify the tolerance on the temperature for rescaling
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00
  	Default unit: [K]

  TEMP_TOL_STEPS
  	Specify the number of steps to apply a temperature control
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0