Section NEIGHBOR_LISTS

• Controls the printing of the neighbor lists

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / PRINT / NEIGHBOR_LISTS

• This section cannot be repeated.

• Subsections

  • EACH

• Keywords

  • SECTION_PARAMETERS
  • ADD_LAST
  • COMMON_ITERATION_LEVELS
  • FILENAME
  • LOG_PRINT_KEY
  • SAB_AUX_FIT
  • SAB_AUX_FIT_VS_ORB
  • SAB_CN
  • SAB_CORE
  • SAB_LRC
  • SAB_ORB
  • SAB_SCP
  • SAB_SE
  • SAB_TBE
  • SAB_VDW
  • SAB_XB
  • SAB_XTB_NONBOND
  • SAC_AE
  • SAC_PPL
  • SAP_OCE
  • SAP_PPNL
  • SIP_LIST
  • SOO_LIST
  • UNIT

• Keyword descriptions

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

  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.

  SAB_AUX_FIT
  	SAB_AUX_FIT {Logical}
  	Activates the printing of the orbital orbital neighbor lists wavefunction fitting basis, i.e. the overlap neighbor lists
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  SAB_AUX_FIT_VS_ORB
  	SAB_AUX_FIT_VS_ORB {Logical}
  	Activates the printing of the orbital orbital mixed neighbor lists of wavefunction fitting basis, and the orbital basis, i.e. the overlap neighbor lists
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  SAB_CN
  	SAB_CN {Logical}
  	Activates the printing of the neighbor lists used for coordination numbers in vdW DFT-D3
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  SAB_CORE
  	SAB_CORE {Logical}
  	Activates the printing of core interaction neighbor lists
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  SAB_LRC
  	SAB_LRC {Logical}
  	Activates the printing of the long-range SE correction neighbor lists (only when doing long-range SE with integral scheme KDSO and KDSO-d)
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  SAB_ORB
  	SAB_ORB {Logical}
  	Activates the printing of the orbital orbital neighbor lists, i.e. the overlap neighbor lists
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  SAB_SCP
  	SAB_SCP {Logical}
  	Activates the printing of the vdW SCP neighbor lists
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  SAB_SE
  	SAB_SE {Logical}
  	Activates the printing of the two-center neighbor lists for Coulomb type interactions in NDDO
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  SAB_TBE
  	SAB_TBE {Logical}
  	Activates the printing of the DFTB Ewald neighbor lists
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  SAB_VDW
  	SAB_VDW {Logical}
  	Activates the printing of the vdW neighbor lists (from DFT, DFTB, SE), i.e. the dispersion neighbor lists
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  SAB_XB
  	SAB_XB {Logical}
  	Activates the printing of XB interaction from (xTB) neighbor lists
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  SAB_XTB_NONBOND
  	SAB_XTB_NONBOND {Logical}
  	Activates the printing of nonbonded interaction from (xTB) neighbor lists
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  SAC_AE
  	SAC_AE {Logical}
  	Activates the printing of the orbital nuclear attraction neighbor lists (erfc potential)
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  SAC_PPL
  	SAC_PPL {Logical}
  	Activates the printing of the orbital GTH-PPL neighbor lists (local part of the Goedecker-Teter-Hutter pseudo potentials)
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  SAP_OCE
  	SAP_OCE {Logical}
  	Activates the printing of the orbital PAW-projector neighbor lists (only GAPW)
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  SAP_PPNL
  	SAP_PPNL {Logical}
  	Activates the printing of the orbital GTH-PPNL neighbor lists (non-local part of theGoedecker-Teter-Hutter pseudo potentials)
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  SIP_LIST
  	SIP_LIST {Logical}
  	Activates the printing of RI basis-projector interaction neighbor lists
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  SOO_LIST
  	SOO_LIST {Logical}
  	Activates the printing of RI orbital-orbital neighbor lists
  	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