Section MINIMA_HOPPING

• Section controlling the Minima Hopping method.

• Section path: CP2K_INPUT / SWARM / GLOBAL_OPT / MINIMA_HOPPING

• This section cannot be repeated.

• This section cites the following reference: [Goedecker2004]

• Subsections

  • none

• Keywords

  • ALPHA_1
  • ALPHA_2
  • BETA_1
  • BETA_2
  • BETA_3
  • E_ACCEPT_INIT
  • SHARE_HISTORY
  • TEMPERATURE_INIT

• Keyword descriptions

  ALPHA_1
  	ALPHA_1 {Real}
  	Factor used to decrease acceptance energy, when minima was accepted, should be smaller than 1.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 9.80000000E-001

  ALPHA_2
  	ALPHA_2 {Real}
  	Factor used to increase acceptance energy, when minima was rejected, should be larger than 1.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.02040816E+000

  BETA_1
  	BETA_1 {Real}
  	Factor used to increase temperature when escape failed, should be larger than 1.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.10000000E+000

  BETA_2
  	BETA_2 {Real}
  	Factor used to increase temperature when escape found known minima, should be larger than 1.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.10000000E+000

  BETA_3
  	BETA_3 {Real}
  	Factor used to decrease temperature when escape succeeded, should be smaller than 1.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 9.09090909E-001

  E_ACCEPT_INIT
  	E_ACCEPT_INIT {Real}
  	Initial value of acceptance energy
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 5.00000000E-003
  	Default unit: [hartree]

  SHARE_HISTORY
  	SHARE_HISTORY {Logical}
  	If set all worker will use a single share history of visited minima.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  TEMPERATURE_INIT
  	TEMPERATURE_INIT {Real}
  	Initially temperature in Kelvin
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+002