Back to the main page of this manual | Input reference of CP2K version 2023.1 (Development Version) |
CP2K_INPUT /
FORCE_EVAL /
DFT /
ENERGY_CORRECTION /
PRINT /
MOMENTS
&MOMENTS {Keyword} |
|
Level starting at which this property is printed [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
HIGH |
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List of valid keywords:
|
ADD_LAST {Keyword} |
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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. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
NO |
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List of valid keywords:
|
COMMON_ITERATION_LEVELS {Integer} |
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How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file) [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
0 |
FILENAME {String} |
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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. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one string. | |
Default value:
__STD_OUT__ |
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) [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
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Default value:
.FALSE. |
MAGNETIC {Logical} |
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Calculate also magnetic moments, only implemented without periodic boundaries [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
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Default value:
.FALSE. |
MAX_MOMENT {Integer} |
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Maximum moment to be calculated. Values higher than 1 not implemented under periodic boundaries. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
1 |
PERIODIC {Logical} |
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Use Berry phase formula (PERIODIC=T) or simple operator (PERIODIC=F). The latter normally requires that the CELL is periodic NONE. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
REFERENCE {Keyword} |
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Define the reference point for the calculation of the electrostatic moment. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
ZERO |
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List of valid keywords:
|
|
Alias names for this keyword: REF |
REFERENCE_POINT {Real} {Real} {Real} |
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Fixed reference point for the calculations of the electrostatic moment. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely 3 reals. | |
Default values:
0.00000000E+000 0.00000000E+000 0.00000000E+000 |
|
Default unit:
[bohr]
|
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Alias names for this keyword: REF_POINT |
Back to the main page of this manual or the CP2K home page | (Last update: 26.5.2023) |