Section PILE

• Controls the PI Langevin Equation thermostat. Needs the exact harmonic integrator. May lead to unphysical motions if constraint e.g. FIXED_ATOMS, is applied. RESTART_HELIUM section has to be .FALSE. when restarting the PIGLET job.

• Section path: CP2K_INPUT / MOTION / PINT / PILE

• This section cannot be repeated.

• This section cites the following reference: [Ceriotti2010]

• Subsections

  • RNG_INIT

• Keywords

  • LAMBDA
  • TAU
  • THERMOSTAT_ENERGY

• Keyword descriptions

  LAMBDA
  	LAMBDA {Real}
  	Scaling of friction to mode coupling
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 5.00000000E-001

  TAU
  	TAU {Real}
  	Time constant for centroid motion. If zero or negative the centroid is not thermostated.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.41888433E+001
  	Default unit: [fs]

  THERMOSTAT_ENERGY
  	THERMOSTAT_ENERGY {Real}
  	Thermostat energy for conserved quantity. Only useful in restart files.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000