| Back to the main page of this manual | Input reference of CP2K version 2023.1 |
CP2K_INPUT /
FORCE_EVAL /
SUBSYS /
PRINT /
SYMMETRY&SYMMETRY {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:
|
ALL {Logical} |
|
| Print all symmetry information | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
CHECK_SYMMETRY {Word} |
|
| Check if calculated symmetry has expected value. Use either Schoenfliess or Hermann-Maugin symbols | |
| This keyword cannot be repeated and it expects precisely one word. | |
Default value:
NONE |
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 |
EPS_GEO {Real} |
|
| Accuracy required for symmetry detection | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-004 |
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. | |
Default value:
__STD_OUT__ |
INERTIA {Logical} |
|
| Print molecular inertia tensor | |
| 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 {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. |
MOLECULE {Logical} |
|
| Assume the system is an isolated molecule | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
ROTATION_MATRICES {Logical} |
|
| All the rotation matrices of the point group | |
| This keyword cannot be repeated and it expects precisely one logical. | |
Default value:
.FALSE. |
STANDARD_ORIENTATION {Logical} |
|
| Print molecular coordinates in standard orientation | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
SYMMETRY_ELEMENTS {Logical} |
|
| Print symmetry elements | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
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