Section TIP_SCAN

• Parameters needed to set up a Tip Scan.Needs external definition of tip induced field.

• Section path: CP2K_INPUT / FORCE_EVAL / PROPERTIES / TIP_SCAN

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • REFERENCE_POINT
  • SCAN_DIRECTION
  • SCAN_POINTS
  • SCAN_STEP
  • TIP_FILENAME

• Keyword descriptions

  SECTION_PARAMETERS
  	&TIP_SCAN {Logical}
  	Controls the activation of the Tip Scan procedure
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  REFERENCE_POINT
  	REFERENCE_POINT {Real} {Real} {Real}
  	The reference point to define the absolute position of the scan.
  	This keyword cannot be repeated and it expects precisely 3 reals.
  	Default values: 0.00000000E+000 0.00000000E+000 0.00000000E+000
  	Default unit: [angstrom]

  SCAN_DIRECTION
  	SCAN_DIRECTION {Keyword}
  	Defines scan direction and scan type(line, plane).
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: XY
  	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.

  SCAN_POINTS
  	SCAN_POINTS {Integer} ...
  	Number of points calculated for each scan direction.
  	This keyword cannot be repeated and it expects a list of integers.

  SCAN_STEP
  	SCAN_STEP {Real} ...
  	Step size for each scan direction.
  	This keyword cannot be repeated and it expects a list of reals.
  	Default unit: [angstrom]

  TIP_FILENAME
  	TIP_FILENAME {String}
  	Filename of tip potential defined in cube file format.
  	This keyword cannot be repeated and it expects precisely one string.