Section POWELL

• Section defines basic parameters for Powell optimization

• Section path: CP2K_INPUT / ATOM / POWELL

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • ACCURACY
  • MAX_FUN
  • MAX_INIT
  • RCOV_MULTIPLICATION
  • SEMICORE_LEVEL
  • STEP_SIZE
  • STEP_SIZE_SCALING
  • TARGET_DELTA_ENERGY
  • TARGET_POT_SEMICORE
  • TARGET_POT_VALENCE
  • TARGET_POT_VIRTUAL
  • TARGET_PSIR0
  • WEIGHT_DELTA_ENERGY
  • WEIGHT_ELECTRON_CONFIGURATION
  • WEIGHT_METHOD
  • WEIGHT_POT_NODE
  • WEIGHT_POT_SEMICORE
  • WEIGHT_POT_VALENCE
  • WEIGHT_POT_VIRTUAL
  • WEIGHT_PSIR0

• Keyword descriptions

  ACCURACY
  	ACCURACY {Real}
  	Final accuracy requested in optimization (RHOEND)
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-006

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

  MAX_INIT
  	MAX_INIT {Integer}
  	Maximum number of re-initialization of Powell method
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  RCOV_MULTIPLICATION
  	RCOV_MULTIPLICATION {Real}
  	Multiply Rcov integration limit for charge conservation
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000

  SEMICORE_LEVEL
  	SEMICORE_LEVEL {Real}
  	Energy at which to consider a full shell as semicore
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000
  	Default unit: [hartree]

  STEP_SIZE
  	STEP_SIZE {Real}
  	Initial step size for search algorithm (RHOBEG)
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 5.00000000E-003

  STEP_SIZE_SCALING
  	STEP_SIZE_SCALING {Real}
  	Scaling of Step Size on re-initialization of Powell method
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 7.50000000E-001

  TARGET_DELTA_ENERGY
  	TARGET_DELTA_ENERGY {Real}
  	Target accuracy for energy differences in pseudopotential optimization
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-004
  	Default unit: [hartree]

  TARGET_POT_SEMICORE
  	TARGET_POT_SEMICORE {Real}
  	Target accuracy for semicore state eigenvalues in pseudopotential optimization
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-003
  	Default unit: [hartree]

  TARGET_POT_VALENCE
  	TARGET_POT_VALENCE {Real}
  	Target accuracy for valence state eigenvalues in pseudopotential optimization
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-005
  	Default unit: [hartree]

  TARGET_POT_VIRTUAL
  	TARGET_POT_VIRTUAL {Real}
  	Target accuracy for virtual state eigenvalues in pseudopotential optimization
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-003
  	Default unit: [hartree]

  TARGET_PSIR0
  	TARGET_PSIR0 {Real}
  	Minimum value for the wavefunctions at r=0 (only occupied states) Value=0 means keeping wfn(r=0)=0
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000

  WEIGHT_DELTA_ENERGY
  	WEIGHT_DELTA_ENERGY {Real}
  	Weight for energy differences in pseudopotential optimization
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000

  WEIGHT_ELECTRON_CONFIGURATION
  	WEIGHT_ELECTRON_CONFIGURATION {Real} ...
  	Weight for different electronic states in optimization
  	This keyword cannot be repeated and it expects a list of reals.
  	Default value: 1.00000000E+000

  WEIGHT_METHOD
  	WEIGHT_METHOD {Real} ...
  	Weight for different methods in optimization
  	This keyword cannot be repeated and it expects a list of reals.
  	Default value: 1.00000000E+000

  WEIGHT_POT_NODE
  	WEIGHT_POT_NODE {Real}
  	Weight for node mismatch in pseudopotential optimization
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000

  WEIGHT_POT_SEMICORE
  	WEIGHT_POT_SEMICORE {Real}
  	Weight for semi core states in pseudopotential optimization
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000

  WEIGHT_POT_VALENCE
  	WEIGHT_POT_VALENCE {Real}
  	Weight for valence states in pseudopotential optimization
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000

  WEIGHT_POT_VIRTUAL
  	WEIGHT_POT_VIRTUAL {Real}
  	Weight for virtual states in pseudopotential optimization
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000

  WEIGHT_PSIR0
  	WEIGHT_PSIR0 {Real}
  	Weight for the wavefunctions at r=0 (only occupied states)
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000