Section BFGS

• Provides parameters to tune the BFGS optimization

• Section path: CP2K_INPUT / MOTION / GEO_OPT / TRANSITION_STATE / DIMER / ROT_OPT / BFGS

• This section cannot be repeated and can be optional.

• Subsections

  • RESTART

• Keywords

  • RESTART_FILE_NAME
  • RESTART_HESSIAN

• Keyword descriptions

  RESTART_FILE_NAME
  	RESTART_FILE_NAME {FILENAME}
  	Specifies the name of the file used to read the initial Hessian.
  	This optional keyword cannot be repeated and it expects precisely one string.

  RESTART_HESSIAN
  	RESTART_HESSIAN
  	Controls the reading of the initial Hessian from file.
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.