Section AA_CUBOIDAL

• Parameters for creating axis-aligned cuboidal Dirichlet regions.

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

• This section can be repeated.

• Subsections

  • none

• Keywords

  • N_PRTN
  • PERIODIC_REGION
  • SMOOTHING_WIDTH
  • V_D
  • X_XTNT
  • Y_XTNT
  • Z_XTNT

• Keyword descriptions

  N_PRTN
  	N_PRTN {Integer} {Integer} {Integer}
  	The number of partitions in the x, y and z directions for partitioning the cuboid.
  	This keyword cannot be repeated and it expects precisely 3 integers.
  	Default values: 1 1 1

  PERIODIC_REGION
  	PERIODIC_REGION {Logical}
  	Whether or not to take into consideration the effects of the periodicity of the simulation cell (MIXED_PERIODIC bc) for regions defined sufficiently close to the boundaries.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  SMOOTHING_WIDTH
  	SMOOTHING_WIDTH {Real}
  	The width of the transition region between the Dirichlet subdomain and its surrounding.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.05835442E-001
  	Default unit: [angstrom]
  	Alias names for this keyword: SIGMA

  V_D
  	V_D {Real}
  	The value of the fixed potential to be imposed at the region.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default unit: [volt]

  X_XTNT
  	X_XTNT {Real} {Real}
  	The X extents of the cuboid.
  	This keyword cannot be repeated and it expects precisely 2 reals.
  	Default unit: [angstrom]

  Y_XTNT
  	Y_XTNT {Real} {Real}
  	The Y extents of the cuboid.
  	This keyword cannot be repeated and it expects precisely 2 reals.
  	Default unit: [angstrom]

  Z_XTNT
  	Z_XTNT {Real} {Real}
  	The Z extents of the cuboid.
  	This keyword cannot be repeated and it expects precisely 2 reals.
  	Default unit: [angstrom]