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
  • VIRIAL

• 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]

  VIRIAL
  	VIRIAL (XYZ | X | Y | Z | XY| XZ | YZ)
  	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 optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: XYZ
  	List of valid keywords: X XY XYZ XZ Y YZ Z