Section IMPLICIT

• Parameters for the implicit (generalized) Poisson solver.

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / POISSON / IMPLICIT

• This section cannot be repeated.

• This section cites the following reference: [BaniHashemian2016]

• Subsections

  • DIELECTRIC
  • DIRICHLET_BC

• Keywords

  • BOUNDARY_CONDITIONS
  • MAX_ITER
  • NEUMANN_DIRECTIONS
  • OR_PARAMETER
  • TOL
  • ZERO_INITIAL_GUESS

• Keyword descriptions

  BOUNDARY_CONDITIONS
  	BOUNDARY_CONDITIONS {Keyword}
  	Specifies the type of boundary conditions. Dirichlet=fixed value, Neumann=zero normal deriv. Mixed and Neumann boundaries essentially requires FFTW3 so that all grid sizes are FFT-able.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: PERIODIC
  	List of valid keywords: MIXED Dirichlet + homogeneous Neumann boundary conditions MIXED_PERIODIC Dirichlet + periodic boundary conditions NEUMANN homogeneous Neumann BC (zero-average solution) PERIODIC periodic boundary conditions

  MAX_ITER
  	MAX_ITER {Integer}
  	Maximum number of iterations.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 30

  NEUMANN_DIRECTIONS
  	NEUMANN_DIRECTIONS {Keyword}
  	Directions in which homogeneous Neumann conditions are imposed. In the remaining directions periodic conditions will be enforced. Having specified MIXED or NEUMANN as BOUNDARY_CONDITIONS, the keyword is meant to be used to combine periodic and homogeneous Neumann conditions at the boundaries of the simulation cell.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: XYZ
  	List of valid keywords: X Without description, yet. XY Without description, yet. XYZ Without description, yet. XZ Without description, yet. Y Without description, yet. YZ Without description, yet. Z Without description, yet.

  OR_PARAMETER
  	OR_PARAMETER {Real}
  	Over-relaxation parameter (large epsilon requires smaller omega ~0.1).
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000
  	Alias names for this keyword: OMEGA

  TOL
  	TOL {Real}
  	Stopping tolerance.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-008

  ZERO_INITIAL_GUESS
  	ZERO_INITIAL_GUESS {Logical}
  	Whether or not to use zero potential as initial guess.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.