Section XAA_CYLINDRICAL

• Parameters for creating x-axis-aligned cylindrical Dirichlet boundary regions.

• Section path: CP2K_INPUT / FORCE_EVAL / MM / POISSON / IMPLICIT / DIRICHLET_BC / XAA_CYLINDRICAL

• This section can be repeated.

• Subsections

  • none

• Keywords

  • APX_TYPE
  • BASE_CENTER
  • BASE_RADIUS
  • DELTA_ALPHA
  • N_PRTN
  • N_SIDES
  • SMOOTHING_WIDTH
  • THICKNESS
  • V_D
  • X_XTNT

• Keyword descriptions

  APX_TYPE
  	APX_TYPE {Keyword}
  	Specifies the type of the n-gonal prism approximating the cylinder.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: CIRCUMSCRIBED
  	List of valid keywords: CIRCUMSCRIBED Without description, yet. INSCRIBED Without description, yet.

  BASE_CENTER
  	BASE_CENTER {Real} {Real}
  	The y and z coordinates of the cylinder's base center.
  	This keyword cannot be repeated and it expects precisely 2 reals.
  	Default unit: [angstrom]

  BASE_RADIUS
  	BASE_RADIUS {Real}
  	The base radius of the cylinder.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 5.29177209E-001
  	Default unit: [angstrom]

  DELTA_ALPHA
  	DELTA_ALPHA {Real}
  	A central angle specifying the gap between the faces of the n-gonal prism. To avoide overlap between the cuboids (of the given thickness) built on top of the faces, a larger value is required if the number of faces (N_SIDES) is quite few and/or the base radius is fairly small.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 5.00000000E-002
  	Default unit: [rad]

  N_PRTN
  	N_PRTN {Integer} {Integer}
  	The number of partitions along the face edges of the prism for tiling. If the edges have different lengths, from the two given values, the larger one will be assigned to the longer edge.
  	This keyword cannot be repeated and it expects precisely 2 integers.
  	Default values: 1 1

  N_SIDES
  	N_SIDES {Integer}
  	The number of sides (faces) of the n-gonal prism approximating the cylinder.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 5

  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

  THICKNESS
  	THICKNESS {Real}
  	The thickness of the cylinder.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 3.96882906E-001
  	Default unit: [angstrom]

  V_D
  	V_D {Real}
  	The value of the fixed potential to be imposed at the cylindrical Dirichlet boundary.
  	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 cylinder.
  	This keyword cannot be repeated and it expects precisely 2 reals.
  	Default unit: [angstrom]