| Back to the main page of this manual | Input reference of CP2K version 2023.1 |
CP2K_INPUT /
FORCE_EVAL /
DFT /
ENERGY_CORRECTION /
PRINT /
VORONOI&VORONOI {Keyword} |
|
| Level starting at which this property is printed | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
OFF |
|
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:
|
APPEND {Logical} |
|
| Appends frames to already existing .voronoi file. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
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. |
JITTER {Logical} |
|
| The Voronoi tessellation can have issues with highly symmetric structures. This keyword displaces all atoms pseudo-randomly by a tiny amount (see JITTER_AMPLITUDE) to break symmetry. The displacement is constant over time, so that no temporal noise is introduced. The displacement is not visible to other CP2k routines (FORCE_EVAL, output). It is only applied internally in the library for the Voronoi tessellation. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
JITTER_AMPLITUDE {Real} |
|
| Sets the maximum displacement amplitude for the jitter. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-003 |
|
Default unit:
[angstrom]
|
JITTER_SEED {Integer} |
|
| Sets the random seed for the jitter. The pseudo-random number generator is re-initialized for each Voronoi tessellation so that the jitter is constant over simulation time (no temporal noise). | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
0 |
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. |
MOLECULAR_PROPERTIES {Logical} |
|
| Calculation of molecular properties from Voronoi integration. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
MOLPROP_FILE_NAME {String} |
|
| Root of the file name where to print molecular properties. filename.molprop is used. | |
| This keyword cannot be repeated and it expects precisely one string. | |
Default value:
__STD_OUT__ |
OUTPUT_EMP {Logical} |
|
| Writes the resulting electromagnetic moments to a binary file "properties.emp". The file name cannot be changed. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
OUTPUT_TEXT {Logical} |
|
| Writes the resulting electromagnetic moments to text files (*.voronoi). The file name is specified via FILENAME. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
OVERWRITE {Logical} |
|
| Specify this keyword to overwrite any existing "properties.emp" file if it already exists. By default, the data is appended to an existing .emp file. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
REFINEMENT_FACTOR {Integer} |
|
| Sets the refinement factor for the Voronoi integration. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
1 |
SANITY_CHECK {Logical} |
|
| Performs a sanity check before each Voronoi integration, i.e., checks if every grid point is located in exactly one Voronoi cell. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
SKIP_FIRST {Logical} |
|
| Skips the first step of a MD run (avoids duplicate step if restarted). | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
USER_RADII {Real} ... |
|
| Defines user atom radii for the radical Voronoi tessellation (one per atom). | |
| This keyword cannot be repeated and it expects a list of reals. | |
Default unit:
[angstrom]
|
VERBOSE {Logical} |
|
| Switches on verbose screen output of the Voronoi integration. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
VORONOI_RADII {Keyword} |
|
| Which atomic radii to use for the radical Voronoi tessellation. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
VDW |
|
List of valid keywords:
|
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