Section CUTOFF_CALIB

• Parameters for the calibration of the energy cutoff by minimizing the errors due to finite cutoff and minimax approximation. Implemented as bisection of error(minimax) - error(cutoff). Not implemented for non-orthorhombic cells.

• Section path: CP2K_INPUT / FORCE_EVAL / QMMM / IMAGE_CHARGE / ERI_MME / CUTOFF_CALIB

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • DELTA
  • EPS
  • MAX
  • MIN

• Keyword descriptions

  DELTA
  	DELTA {Real}
  	Relative widening of cutoff interval in case starting values are not valid.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 9.00000000E-001

  EPS
  	EPS {Real}
  	Relative cutoff precision required to stop calibration.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-002

  MAX
  	MAX {Real}
  	Initial guess of upper bound for cutoff.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+004

  MIN
  	MIN {Real}
  	Initial guess of lower bound for cutoff.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+001