| Back to the main page of this manual | Input reference of CP2K version 2023.2 |
CP2K_INPUT /
FORCE_EVAL /
DFT /
PRINT /
NEIGHBOR_LISTS&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:
|
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:
|
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 {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 {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 {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 {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 {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 {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 {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 {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 {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 {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 {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 {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 {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_XTBE {Logical} |
|
| Activates the printing of the xTB sr-Coulomb 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 {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 {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 {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 {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 {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 {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 {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 {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 |
| Back to the main page of this manual or the CP2K home page | (Last update: 22.7.2023) |