Section SETTINGS

• settings section

• Section path: CP2K_INPUT / FORCE_EVAL / PW_DFT / SETTINGS

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • ALWAYS_UPDATE_WF
  • AUTO_ENU_TOL
  • FFT_GRID_SIZE
  • FP32_TO_FP64_RMS
  • ITSOL_TOL_MIN
  • ITSOL_TOL_RATIO
  • ITSOL_TOL_SCALE
  • MIN_OCCUPANCY
  • MIXER_RMS_MIN
  • NPRII_AUG
  • NPRII_BETA
  • NPRII_RHO_CORE
  • NPRII_VLOC
  • RADIAL_GRID
  • SHT_COVERAGE

• Keyword descriptions

  ALWAYS_UPDATE_WF
  	ALWAYS_UPDATE_WF {Logical}
  	Update wave-functions in the Davdison solver even if they immediately satisfy the convergence criterion
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.

  AUTO_ENU_TOL
  	AUTO_ENU_TOL {Real}
  	Tolerance to recompute the LAPW linearisation energies.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000

  FFT_GRID_SIZE
  	FFT_GRID_SIZE {Integer} {Integer} {Integer}
  	Initial dimenstions for the fine-grain FFT grid
  	This keyword cannot be repeated and it expects precisely 3 integers.
  	Default values: 0 0 0

  FP32_TO_FP64_RMS
  	FP32_TO_FP64_RMS {Real}
  	Density RMS tolerance to switch to FP64 implementation. If zero, estimation of iterative solver tolerance is used.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000

  ITSOL_TOL_MIN
  	ITSOL_TOL_MIN {Real}
  	Minimum tolerance of the iterative solver.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-013

  ITSOL_TOL_RATIO
  	ITSOL_TOL_RATIO {Real}
  	Fine control of the empty states tolerance.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000

  ITSOL_TOL_SCALE
  	ITSOL_TOL_SCALE {Real} {Real}
  	Scaling parameters of the iterative solver tolerance.
  	This keyword cannot be repeated and it expects precisely 2 reals.
  	Default values: 1.00000000E-001 5.00000000E-001

  MIN_OCCUPANCY
  	MIN_OCCUPANCY {Real}
  	Minimum occupancy below which the band is treated as being 'empty'
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-014

  MIXER_RMS_MIN
  	MIXER_RMS_MIN {Real}
  	Minimum value of allowed RMS for the mixer.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-016

  NPRII_AUG
  	NPRII_AUG {Integer}
  	Point density (in a.u.^-1) for interpolating radial integrals of the augmentation operator
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 20

  NPRII_BETA
  	NPRII_BETA {Integer}
  	Point density (in a.u.^-1) for interpolating radial integrals of the beta projectors
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 20

  NPRII_RHO_CORE
  	NPRII_RHO_CORE {Integer}
  	Point density (in a.u.^-1) for interpolating radial integrals of the core charge density
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 20

  NPRII_VLOC
  	NPRII_VLOC {Integer}
  	Point density (in a.u.^-1) for interpolating radial integrals of the local part of pseudopotential
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 200

  RADIAL_GRID
  	RADIAL_GRID {Word}
  	Default radial grid for LAPW species.
  	This keyword cannot be repeated and it expects precisely one word.

  SHT_COVERAGE
  	SHT_COVERAGE {Integer}
  	Coverage of sphere in case of spherical harmonics transformation
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0