Section MD

• Activate the MD based optimization procedure for BAND

• Section path: CP2K_INPUT / MOTION / BAND / OPTIMIZE_BAND / MD

• This section cannot be repeated and cannot be optional.

• Subsections

  • TEMP_CONTROL
  • VEL_CONTROL

• Keywords

  • MAX_STEPS
  • TEMPERATURE
  • TIMESTEP

• Keyword descriptions

  MAX_STEPS
  	Specify the maximum number of MD steps
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 100

  TEMPERATURE
  	Specify the initial temperature
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00
  	Default unit: [K]

  TIMESTEP
  	TIMESTEP 1.0
  	The length of an integration step
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 5.00000000E-01
  	Default unit: [fs]