Section WANNIER_CENTERS

• Controls the printing of the wannier functions

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / XAS / PRINT / WANNIER_CENTERS

• This section cannot be repeated.

• Subsections

  • EACH

• Keywords

  • SECTION_PARAMETERS
  • ADD_LAST
  • CHARGE_BETA
  • CHARGE_EXTENDED
  • CHARGE_OCCUP
  • COMMON_ITERATION_LEVELS
  • FILENAME
  • FORMAT
  • IONS+CENTERS
  • LOG_PRINT_KEY
  • UNIT

• Keyword descriptions

  SECTION_PARAMETERS
  	&WANNIER_CENTERS {Keyword}
  	Level starting at which this proprety 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 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: NUMERIC
  	List of valid keywords: NO Without description, yet. NUMERIC Without description, yet. SYMBOLIC Without description, yet.

  CHARGE_BETA
  	CHARGE_BETA {Logical}
  	Write the MM charges to the BETA field of the PDB file
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.
  	Alias names for this keyword: CHARGE_B

  CHARGE_EXTENDED
  	CHARGE_EXTENDED {Logical}
  	Write the MM charges to the very last field of the PDB file (starting from column 81)
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  CHARGE_OCCUP
  	CHARGE_OCCUP {Logical}
  	Write the MM charges to the OCCUP field of the PDB file
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.
  	Alias names for this keyword: CHARGE_O

  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

  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.

  FORMAT
  	FORMAT {Keyword}
  	Specifies the format of the output file when IONS+CENTERS is enabled.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: XMOL
  	List of valid keywords: ATOMIC Write only the coordinates X,Y,Z without element symbols to a formatted file DCD Write the coordinates (no element labels) and the cell information to a binary file DCD_ALIGNED_CELL Like DCD, but the dumped coordinates refer to an aligned cell following the common convention: the cell vector a is aligned with the x axis and the cell vector b lies in the xy plane. This allows the reconstruction of scaled coordinates from the DCD data only. PDB Write the atomic information in PDB format to a formatted file XMOL Mostly known as XYZ format, provides in a formatted file: element_symbol X Y Z XYZ Alias name for XMOL

  IONS+CENTERS
  	IONS+CENTERS {Logical}
  	prints out the wannier centers together with the particles
  	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.

  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