Section SYMMETRY

• controls the output of symmetry information

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

• This section cannot be repeated.

• Subsections

  • EACH

• Keywords

  • SECTION_PARAMETERS
  • ADD_LAST
  • ALL
  • CHECK_SYMMETRY
  • COMMON_ITERATION_LEVELS
  • EPS_GEO
  • FILENAME
  • INERTIA
  • LOG_PRINT_KEY
  • MOLECULE
  • ROTATION_MATRICES
  • STANDARD_ORIENTATION
  • SYMMETRY_ELEMENTS

• Keyword descriptions

  SECTION_PARAMETERS
  	&SYMMETRY {Keyword}
  	Level starting at which this proprety is printed
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: OFF
  	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

  ALL
  	ALL {Logical}
  	Print all symmetry information
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  CHECK_SYMMETRY
  	CHECK_SYMMETRY {Word}
  	Check if calculated symmetry has expected value. Use either Schoenfliess or Hermann-Maugin symbols
  	This keyword cannot be repeated and it expects precisely one word.
  	Default value: NONE

  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

  EPS_GEO
  	EPS_GEO {Real}
  	Accuracy required for symmetry detection
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-04

  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__

  INERTIA
  	INERTIA {Logical}
  	Print molecular inertia tensor
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  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.

  MOLECULE
  	MOLECULE {Logical}
  	Assume the system is an isolated molecule
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  ROTATION_MATRICES
  	ROTATION_MATRICES {Logical}
  	All the rotation matrices of the point group
  	This keyword cannot be repeated and it expects precisely one logical.
  	Default value: .FALSE.

  STANDARD_ORIENTATION
  	STANDARD_ORIENTATION {Logical}
  	Print molecular coordinates in standard orientation
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  SYMMETRY_ELEMENTS
  	SYMMETRY_ELEMENTS {Logical}
  	Print symmetry elements
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.