Section BAROSTAT

• Parameters of barostat.

• Section path: CP2K_INPUT / MOTION / MD / BAROSTAT

• This section cannot be repeated.

• Subsections

  • MASS
  • PRINT
  • THERMOSTAT
  • VELOCITY

• Keywords

  • PRESSURE
  • TEMPERATURE
  • TEMP_TOL
  • TIMECON
  • VIRIAL

• Keyword descriptions

  PRESSURE
  	PRESSURE {Real}
  	Initial pressure
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000
  	Default unit: [bar]

  TEMPERATURE
  	TEMPERATURE {Real}
  	Barostat initial temperature. If not set, the ensemble temperature is used instead.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default unit: [K]

  TEMP_TOL
  	TEMP_TOL {Real}
  	Maximum oscillation of the Barostat temperature imposed by rescaling.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000
  	Default unit: [K]

  TIMECON
  	TIMECON {Real}
  	Barostat time constant
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+003
  	Default unit: [fs]

  VIRIAL
  	VIRIAL {Keyword}
  	For NPT_F only: allows the screening of one or more components of the virial in order to relax the cell only along specific cartesian axis
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: XYZ
  	List of valid keywords: X Without description, yet. XY Without description, yet. XYZ Without description, yet. XZ Without description, yet. Y Without description, yet. YZ Without description, yet. Z Without description, yet.