Section EACH

• This section specifies how often this property is printed.Each keyword inside this section is mapping to a specific iteration level and the value of each of these keywords is matched with the iteration level during the calculation. How to handle the last iteration is treated separately in ADD_LAST (this mean that each iteration level (MD, GEO_OPT, etc..), though equal to 0, might print the last iteration). If an iteration level is specified that is not present in the flow of the calculation it is just ignored.

• Section path: CP2K_INPUT / FORCE_EVAL / PROPERTIES / FIT_CHARGE / EACH

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • BAND
  • BSSE
  • CELL_OPT
  • EP_LIN_SOLVER
  • GEO_OPT
  • JUST_ENERGY
  • MD
  • METADYNAMICS
  • PINT
  • POWELL_OPT
  • QS_SCF
  • REPLICA_EVAL
  • ROT_OPT
  • SHELL_OPT
  • SPLINE_FIND_COEFFS
  • TDDFT_SCF
  • XAS_SCF
  • __ROOT__

• Keyword descriptions

  BAND
  	BAND {Integer}
  	Iteration level for the BAND calculation steps
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  BSSE
  	BSSE {Integer}
  	Iteration level for the Basis Set Superposition Error (BSSE) calculation
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  CELL_OPT
  	CELL_OPT {Integer}
  	Iteration level for the Cell optimization steps.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  EP_LIN_SOLVER
  	EP_LIN_SOLVER {Integer}
  	Iteration level for the Energy Perturbation (EP) linear solver
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  GEO_OPT
  	GEO_OPT {Integer}
  	Iteration level for the Geometry optimization steps.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  JUST_ENERGY
  	JUST_ENERGY {Integer}
  	Iteration level for an ENERGY/ENERGY_FORCE calculation.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  MD
  	MD {Integer}
  	Iteration level for the MD steps.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  METADYNAMICS
  	METADYNAMICS {Integer}
  	Iteration level for the METADYNAMICS steps (number of hills added).
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  PINT
  	PINT {Integer}
  	Iteration level for the Path integral md steps.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  POWELL_OPT
  	POWELL_OPT {Integer}
  	Iteration level for POWELL based optimization steps.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  QS_SCF
  	QS_SCF {Integer}
  	Iteration level for the SCF steps.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  REPLICA_EVAL
  	REPLICA_EVAL {Integer}
  	Iteration level for the evaluation of the Replica Environment
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  ROT_OPT
  	ROT_OPT {Integer}
  	Iteration level for the Rotational optimization steps in the Dimer calculation.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  SHELL_OPT
  	SHELL_OPT {Integer}
  	Iteration level for the Shell-Core distances optimization steps
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  SPLINE_FIND_COEFFS
  	SPLINE_FIND_COEFFS {Integer}
  	Iteration level for the solution of the coefficients of the splines
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  TDDFT_SCF
  	TDDFT_SCF {Integer}
  	Iteration level for the Time-Dependent Density Functional Theory SCF steps.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  XAS_SCF
  	XAS_SCF {Integer}
  	Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF steps.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  __ROOT__
  	__ROOT__ {Integer}
  	Iteration level for __ROOT__ (fictitious iteration level)
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1