# POWELL

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

## Keywords

- ACCURACY

- MAX_FUN

- MAX_INIT

- NOOPT_NLCC

- PREOPT_NLCC

- 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: 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]