Section BAROSTAT

• Parameters of barostat.

• Section path: CP2K_INPUT / MOTION / MD / BAROSTAT

• This section cannot be repeated and cannot be optional.

• Subsections

  • MASS
  • PRINT
  • THERMOSTAT
  • VELOCITY

• Keywords

  • PRESSURE
  • TEMPERATURE
  • TEMP_TOL
  • TIMECON

• Keyword descriptions

  PRESSURE
  	PRESSURE REAL
  	Initial pressure
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00
  	Default unit: [bar]

  TEMPERATURE
  	TEMPERATURE REAL
  	Barostat initial temperature. If not set, the ensemble temperature is used instead.
  	This optional 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 recaling.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00
  	Default unit: [K]

  TIMECON
  	TIMECON REAL
  	Barostat time constant
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+03
  	Default unit: [fs]