Section NMC_MOVES

• This section specifies the TMC move types, which are performed within the nested Monte Carlo (NMC). thus using the approximate potential.

• Section path: CP2K_INPUT / MOTION / TMC / NMC_MOVES

• This section can be repeated.

• Subsections

  • MOVE_TYPE

• Keywords

  • INIT_ACC_PROB
  • NMC_FILE_NAME
  • NR_NMC_STEPS
  • PROB

• Keyword descriptions

  INIT_ACC_PROB
  	INIT_ACC_PROB {Real}
  	Defines the initial probability of accepting the move.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 5.00000000E-01

  NMC_FILE_NAME
  	NMC_FILE_NAME {Word}
  	input file name for the approximate potential for Nested Monte Carlo.
  	This keyword cannot be repeated and it expects precisely one word.

  NR_NMC_STEPS
  	NR_NMC_STEPS {Integer}
  	the number of Nested Mont Carlo moves with in one MC move should be huge enough to reach euilibrium state
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: -1

  PROB
  	PROB {Real}
  	Defines the probability of the NMC move (considering the ration between the selected other moves)the probabilities of the move types in the NMC section defines only the weight within the NMC steps
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+00