POWELL

Section defines basic parameters for Powell optimization [Edit on GitHub]

Keywords

Keyword descriptions

ACCURACY: real = 1.00000000E-006

Usage: ACCURACY 0.00001

Final accuracy requested in optimization (RHOEND) [Edit on GitHub]

MAX_FUN: integer = 5000

Usage: MAX_FUN 1000

Maximum number of function evaluations [Edit on GitHub]

MAX_INIT: integer = 1

Usage: MAX_INIT 5

Maximum number of re-initialization of Powell method [Edit on GitHub]

NOOPT_NLCC: logical = F

Usage: NOOPT_NLCC T

Don’t optimize NLCC parameters. [Edit on GitHub]

PREOPT_NLCC: logical = F

Usage: PREOPT_NLCC T

Optimize NLCC parameters by fitting core charge density. [Edit on GitHub]

RCOV_MULTIPLICATION: real = 1.00000000E+000

Usage: RCOV_MULTIPLICATION 1.10

Multiply Rcov integration limit for charge conservation [Edit on GitHub]

SEMICORE_LEVEL: real = 1.00000000E+000 [hartree]

Usage: SEMICORE_LEVEL 1.0

Energy at which to consider a full shell as semicore [Edit on GitHub]

STEP_SIZE: real = 5.00000000E-003

Usage: STEP_SIZE 0.005

Initial step size for search algorithm (RHOBEG) [Edit on GitHub]

STEP_SIZE_SCALING: real = 7.50000000E-001

Usage: STEP_SIZE_SCALING 0.80

Scaling of Step Size on re-initialization of Powell method [Edit on GitHub]

TARGET_DELTA_ENERGY: real = 1.00000000E-004 [hartree]

Usage: TARGET_DELTA_ENERGY 0.01

Target accuracy for energy differences in pseudopotential optimization [Edit on GitHub]

TARGET_POT_SEMICORE: real = 1.00000000E-003 [hartree]

Usage: TARGET_POT_SEMICORE 0.01

Target accuracy for semicore state eigenvalues in pseudopotential optimization [Edit on GitHub]

TARGET_POT_VALENCE: real = 1.00000000E-005 [hartree]

Usage: TARGET_POT_VALENCE 0.0001

Target accuracy for valence state eigenvalues in pseudopotential optimization [Edit on GitHub]

TARGET_POT_VIRTUAL: real = 1.00000000E-003 [hartree]

Usage: TARGET_POT_VIRTUAL 0.0001

Target accuracy for virtual state eigenvalues in pseudopotential optimization [Edit on GitHub]

TARGET_PSIR0: real = 0.00000000E+000

Usage: TARGET_PSIR0 0.50

Minimum value for the wavefunctions at r=0 (only occupied states) Value=0 means keeping wfn(r=0)=0 [Edit on GitHub]

WEIGHT_DELTA_ENERGY: real = 1.00000000E+000

Usage: WEIGHT_DELTA_ENERGY 1.0

Weight for energy differences in pseudopotential optimization [Edit on GitHub]

WEIGHT_ELECTRON_CONFIGURATION: real = 1.00000000E+000

Usage: WEIGHT_ELECTRON_CONFIGURATION 1.0 0.1 …

Weight for different electronic states in optimization [Edit on GitHub]

WEIGHT_METHOD: real = 1.00000000E+000

Usage: WEIGHT_METHOD 1.0 0.1 …

Weight for different methods in optimization [Edit on GitHub]

WEIGHT_POT_NODE: real = 1.00000000E+000

Usage: WEIGHT_POT_NODE 1.0

Weight for node mismatch in pseudopotential optimization [Edit on GitHub]

WEIGHT_POT_SEMICORE: real = 1.00000000E+000

Usage: WEIGHT_POT_SEMICORE 1.0

Weight for semi core states in pseudopotential optimization [Edit on GitHub]

WEIGHT_POT_VALENCE: real = 1.00000000E+000

Usage: WEIGHT_POT_VALENCE 1.0

Weight for valence states in pseudopotential optimization [Edit on GitHub]

WEIGHT_POT_VIRTUAL: real = 1.00000000E+000

Usage: WEIGHT_POT_VIRTUAL 1.0

Weight for virtual states in pseudopotential optimization [Edit on GitHub]

WEIGHT_PSIR0: real = 0.00000000E+000

Usage: WEIGHT_PSIR0 0.01

Weight for the wavefunctions at r=0 (only occupied states) [Edit on GitHub]