Section STRUCTURE_DATA

• Request the printing of special structure data during a structure optimization (in MOTION%PRINT) or when setting up a subsys (in SUBSYS%PRINT).

• Section path: CP2K_INPUT / FORCE_EVAL / SUBSYS / PRINT / STRUCTURE_DATA

• This section cannot be repeated.

• Subsections

  • EACH

• Keywords

  • SECTION_PARAMETERS
  • ADD_LAST
  • ANGLE
  • COMMON_ITERATION_LEVELS
  • DIHEDRAL_ANGLE
  • DISTANCE
  • FILENAME
  • LOG_PRINT_KEY
  • POSITION
  • POSITION_SCALED
  • UNIT

• Keyword descriptions

  SECTION_PARAMETERS
  	&STRUCTURE_DATA {Keyword}
  	Level starting at which this property is printed
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: HIGH
  	List of valid keywords: DEBUG Without description, yet. HIGH Without description, yet. LOW Without description, yet. MEDIUM Without description, yet. OFF Without description, yet. ON Without description, yet. SILENT Without description, yet.

  ADD_LAST
  	ADD_LAST {Keyword}
  	If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NO
  	List of valid keywords: NO Do not mark last iteration specifically NUMERIC Mark last iteration with its iteration number SYMBOLIC Mark last iteration with lowercase letter l

  ANGLE
  	ANGLE {Integer} {Integer} {Integer}
  	Print the angle formed by the atoms specified by their indices
  	This keyword can be repeated and it expects precisely 3 integers.
  	Alias names for this keyword: ANG

  COMMON_ITERATION_LEVELS
  	COMMON_ITERATION_LEVELS {Integer}
  	How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0

  DIHEDRAL_ANGLE
  	DIHEDRAL_ANGLE {Integer} {Integer} {Integer} {Integer}
  	Print the dihedral angle between the planes defined by the atoms (a,b,c) and the atoms (b,c,d) specified by their indices
  	This keyword can be repeated and it expects precisely 4 integers.
  	Alias names for this keyword: DIHEDRAL, DIH

  DISTANCE
  	DISTANCE {Integer} {Integer}
  	Print the distance between the atoms a and b specified by their indices
  	This keyword can be repeated and it expects precisely 2 integers.
  	Alias names for this keyword: DIS

  FILENAME
  	FILENAME {String}
  	controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.
  	This keyword cannot be repeated and it expects precisely one string.
  	Default value: __STD_OUT__

  LOG_PRINT_KEY
  	LOG_PRINT_KEY {Logical}
  	This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  POSITION
  	POSITION {Integer} ...
  	Print the position vectors in Cartesian coordinates of the atoms specified by a list of their indices
  	This keyword can be repeated and it expects a list of integers.
  	Alias names for this keyword: POS

  POSITION_SCALED
  	POSITION_SCALED {Integer} ...
  	Print the position vectors in scaled coordinates of the atoms specified by a list of their indices
  	This keyword can be repeated and it expects a list of integers.
  	Alias names for this keyword: POS_SCALED

  UNIT
  	UNIT {Word}
  	Specify the unit of measurement for the quantity in output. All available CP2K units can be used.
  	This keyword cannot be repeated and it expects precisely one word.
  	Default value: angstrom