Section WANNIER_STATES

• Controls printing of molecular states

• Section path: CP2K_INPUT / ATOM / METHOD / XC / HF / RI / LOCALIZE / PRINT / WANNIER_STATES

• This section cannot be repeated.

• Subsections

  • CUBES
  • EACH

• Keywords

  • SECTION_PARAMETERS
  • ADD_LAST
  • COMMON_ITERATION_LEVELS
  • CUBE_EVAL_RANGE
  • FILENAME
  • LOG_PRINT_KEY
  • MARK_STATES

• Keyword descriptions

  SECTION_PARAMETERS
  	&WANNIER_STATES {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

  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

  CUBE_EVAL_RANGE
  	CUBE_EVAL_RANGE {Real} {Real}
  	only write cubes if the eigenvalues of the corresponding molecular states lie in the given interval. Default is all states.
  	This keyword cannot be repeated and it expects precisely 2 reals.
  	Default unit: [hartree]

  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.

  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.

  MARK_STATES
  	MARK_STATES {Integer} {Integer}
  	Can be used to mark given molecular states. Sets a mark to both, occupied and unoccupied states. Occupied states are counted beginning with HOMO=1, unoccupied states are counted beginning with LUMO=1, This is only meaningful in combination with WFN_MIX. First integer specifies the molecule, second integer specifies the state.
  	This keyword can be repeated and it expects precisely 2 integers.
  	Default values: -1 -1