Back to the main page of this manual | Input reference of CP2K version 2023.1 (Development Version) |
CP2K_INPUT /
FORCE_EVAL /
MM /
FORCEFIELD /
NONBONDED /
NEQUIP
ATOMS {Word} ... |
|
Defines the atomic kinds involved in the NEQUIP potential. Provide a list of each element. [Edit on GitHub] | |
This keyword cannot be repeated and it expects a list of words. |
PARM_FILE_NAME {String} |
|
Specifies the filename that contains the NEQUIP model. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one string. | |
Default value:
model.pth |
|
Alias names for this keyword: PARMFILE |
UNIT_CELL {Word} |
|
Units of the cell vectors in the NEQUIP model.pth file. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one word. | |
Default value:
angstrom |
UNIT_COORDS {Word} |
|
Units of coordinates in the NEQUIP model.pth file. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one word. | |
Default value:
angstrom |
UNIT_ENERGY {Word} |
|
Units of energy in the NEQUIP model.pth file. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one word. | |
Default value:
hartree |
UNIT_FORCES {Word} |
|
Units of the forces in the NEQUIP model.pth file. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one word. | |
Default value:
hartree/bohr |
Back to the main page of this manual or the CP2K home page | (Last update: 24.3.2023) |