POWELL
Section defines basic parameters for Powell optimization [Edit on GitHub]
Keywords
Keyword descriptions
ACCURACY
Type: real
Default: 1.00000000E-006
Usage: ACCURACY 0.00001
Description: Final accuracy requested in optimization (RHOEND) [Edit on GitHub]
MAX_FUN
Type: integer
Default: 5000
Usage: MAX_FUN 1000
Description: Maximum number of function evaluations [Edit on GitHub]
MAX_INIT
Type: integer
Default: 1
Usage: MAX_INIT 5
Description: Maximum number of re-initialization of Powell method [Edit on GitHub]
NOOPT_NLCC
Type: logical
Default: F
Usage: NOOPT_NLCC T
Description: Don’t optimize NLCC parameters. [Edit on GitHub]
PREOPT_NLCC
Type: logical
Default: F
Usage: PREOPT_NLCC T
Description: Optimize NLCC parameters by fitting core charge density. [Edit on GitHub]
RCOV_MULTIPLICATION
Type: real
Default: 1.00000000E+000
Usage: RCOV_MULTIPLICATION 1.10
Description: Multiply Rcov integration limit for charge conservation [Edit on GitHub]
SEMICORE_LEVEL
Type: real
Default: 1.00000000E+000 [hartree]
Usage: SEMICORE_LEVEL 1.0
Description: Energy at which to consider a full shell as semicore [Edit on GitHub]
STEP_SIZE
Type: real
Default: 5.00000000E-003
Usage: STEP_SIZE 0.005
Description: Initial step size for search algorithm (RHOBEG) [Edit on GitHub]
STEP_SIZE_SCALING
Type: real
Default: 7.50000000E-001
Usage: STEP_SIZE_SCALING 0.80
Description: Scaling of Step Size on re-initialization of Powell method [Edit on GitHub]
TARGET_DELTA_ENERGY
Type: real
Default: 1.00000000E-004 [hartree]
Usage: TARGET_DELTA_ENERGY 0.01
Description: Target accuracy for energy differences in pseudopotential optimization [Edit on GitHub]
TARGET_POT_SEMICORE
Type: real
Default: 1.00000000E-003 [hartree]
Usage: TARGET_POT_SEMICORE 0.01
Description: Target accuracy for semicore state eigenvalues in pseudopotential optimization [Edit on GitHub]
TARGET_POT_VALENCE
Type: real
Default: 1.00000000E-005 [hartree]
Usage: TARGET_POT_VALENCE 0.0001
Description: Target accuracy for valence state eigenvalues in pseudopotential optimization [Edit on GitHub]
TARGET_POT_VIRTUAL
Type: real
Default: 1.00000000E-003 [hartree]
Usage: TARGET_POT_VIRTUAL 0.0001
Description: Target accuracy for virtual state eigenvalues in pseudopotential optimization [Edit on GitHub]
TARGET_PSIR0
Type: real
Default: 0.00000000E+000
Usage: TARGET_PSIR0 0.50
Description: 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
Type: real
Default: 1.00000000E+000
Usage: WEIGHT_DELTA_ENERGY 1.0
Description: Weight for energy differences in pseudopotential optimization [Edit on GitHub]
WEIGHT_ELECTRON_CONFIGURATION
Type: real[ ]
Default: 1.00000000E+000
Usage: WEIGHT_ELECTRON_CONFIGURATION 1.0 0.1 ...
Description: Weight for different electronic states in optimization [Edit on GitHub]
WEIGHT_METHOD
Type: real[ ]
Default: 1.00000000E+000
Usage: WEIGHT_METHOD 1.0 0.1 ...
Description: Weight for different methods in optimization [Edit on GitHub]
WEIGHT_POT_NODE
Type: real
Default: 1.00000000E+000
Usage: WEIGHT_POT_NODE 1.0
Description: Weight for node mismatch in pseudopotential optimization [Edit on GitHub]
WEIGHT_POT_SEMICORE
Type: real
Default: 1.00000000E+000
Usage: WEIGHT_POT_SEMICORE 1.0
Description: Weight for semi core states in pseudopotential optimization [Edit on GitHub]
WEIGHT_POT_VALENCE
Type: real
Default: 1.00000000E+000
Usage: WEIGHT_POT_VALENCE 1.0
Description: Weight for valence states in pseudopotential optimization [Edit on GitHub]
WEIGHT_POT_VIRTUAL
Type: real
Default: 1.00000000E+000
Usage: WEIGHT_POT_VIRTUAL 1.0
Description: Weight for virtual states in pseudopotential optimization [Edit on GitHub]
WEIGHT_PSIR0
Type: real
Default: 0.00000000E+000
Usage: WEIGHT_PSIR0 0.01
Description: Weight for the wavefunctions at r=0 (only occupied states) [Edit on GitHub]