Section GLOBAL_OPT

• Section to control global geometry optimizations.

• Section path: CP2K_INPUT / SWARM / GLOBAL_OPT

• This section cannot be repeated.

• Subsections

  • HISTORY
  • MINIMA_CRAWLING
  • MINIMA_HOPPING
  • PROGRESS_TRAJECTORY

• Keywords

  • BUMP_STEPS_DOWNWARDS
  • BUMP_STEPS_UPWARDS
  • E_TARGET
  • FRAGMENTATION_THRESHOLD
  • MD_BUMPS_MAX
  • METHOD

• Keyword descriptions

  BUMP_STEPS_DOWNWARDS
  	BUMP_STEPS_DOWNWARDS {Integer}
  	Number of MD steps with potential energy decreases required for a bump.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 2

  BUMP_STEPS_UPWARDS
  	BUMP_STEPS_UPWARDS {Integer}
  	Number of MD steps with potential energy increases required for a bump.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 2

  E_TARGET
  	E_TARGET {Real}
  	Target Energy, the optimization will quit once a lower potential energy is reached.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -1.79769313E+308
  	Default unit: [hartree]

  FRAGMENTATION_THRESHOLD
  	FRAGMENTATION_THRESHOLD {Real}
  	Threshold for atom distance used for detecting fragmentation of clusters.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.05835442E+000
  	Default unit: [angstrom]

  MD_BUMPS_MAX
  	MD_BUMPS_MAX {Integer}
  	Number of bumps in potential energy after which MD runs ends.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 3

  METHOD
  	METHOD {Keyword}
  	Methods to use for optimization.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: MINIMA_HOPPING
  	List of valid keywords: MINIMA_CRAWLING Runs Minima-Crawling algorithm. MINIMA_HOPPING Runs Minima-Hopping algorithm.