Section OPTIMIZE_INPUT

• describes an input optimization job, in which parameters in input files get optimized.

• Section path: CP2K_INPUT / OPTIMIZE_INPUT

• This section cannot be repeated and cannot be optional.

• Subsections

  • FORCE_MATCHING
  • HISTORY
  • RESTART
  • VARIABLE

• Keywords

  • ACCURACY
  • ITER_START_VAL
  • MAX_FUN
  • METHOD
  • RANDOMIZE_VARIABLES
  • STEP_SIZE

• Keyword descriptions

  ACCURACY
  	ACCURACY 0.00001
  	Final accuracy requested in optimization (RHOEND)
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-05

  ITER_START_VAL
  	ITER_START_VAL 0
  	Used for restarting, starting value of the iteration
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0

  MAX_FUN
  	MAX_FUN 1000
  	Maximum number of function evaluations
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 5000

  METHOD
  	METHOD FORCE_MATCHING
  	What kind of input optimization to perform.
  	This required keyword cannot be repeated and it expects precisely one keyword.
  	Default value: FORCE_MATCHING
  	List of valid keywords: FORCE_MATCHING Perform a force matching minimization.

  RANDOMIZE_VARIABLES
  	RANDOMIZE_VARIABLES 20
  	Percentage randomization of the free variables applied initially
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00

  STEP_SIZE
  	STEP_SIZE 0.005
  	Initial step size for search algorithm (RHOBEG)
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 5.00000000E-02