Section SHELL

• Parameters of shell model in adiabatic dynamics.

• Section path: CP2K_INPUT / MOTION / MD / SHELL

• This section cannot be repeated and can be optional.

• Subsections

  • THERMOSTAT

• Keywords

  • DISPLACEMENT_SHELL_TOL
  • NOSE_PARTICLE
  • TEMPERATURE
  • TEMP_TOL

• Keyword descriptions

  DISPLACEMENT_SHELL_TOL
  	DISPLACEMENT_SHELL_TOL <REAL>
  	This keyword sets a maximum variation of the shell core distance in each Cartesian direction.The maximum internal core-shell velocity is evaluated and if it is too large to remainwithin the assigned limit, the time step is rescaled accordingly,and the first half step of the velocity verlet is repeated.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 5.29177209E+01
  	Default unit: [angstrom]

  NOSE_PARTICLE
  	If nvt or npt, the core and shell velocities are controlled by the same thermostat used for the particle. This might favour heat exchange and additional rescaling of the internal core-shell velocity is needed (TEMP_TOL)
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  TEMPERATURE
  	TEMPERATURE 5.0
  	Temperature in K used to control the internal velocities of the core-shell motion
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00
  	Default unit: [K]

  TEMP_TOL
  	TEMP_TOL 0.0
  	Maximum accepted temperature deviation from the expected value, for the internal core-shell motion.If 0, no rescaling is performed
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00
  	Default unit: [K]