Section OPTIMIZATION

• sets the parameters for optimizition, output frequency and restarts

• Section path: CP2K_INPUT / OPTIMIZE_BASIS / OPTIMIZATION

• This section cannot be repeated and can be optional.

• Subsections

  • none

• Keywords

  • ACCURACY
  • MAX_FUN
  • 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

  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

  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: 1.00000000E-01