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]