Back to the main page of this manual | Input reference of CP2K version 2023.1 (Development Version) |
CP2K_INPUT /
FORCE_EVAL /
NNP /
BIAS
ALIGN_NNP_ENERGIES {Real} ... |
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Remove PES shifts within the committee by subtracting energy for each committee member. Provide one number per C-NNP member. [Edit on GitHub] | |
This keyword cannot be repeated and it expects a list of reals. |
K_B {Real} |
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Harmonic spring constant of the bias potential [1/hartree]. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-001 |
|
Default unit:
[hartree^-1]
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SIGMA_0 {Real} |
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Shift of the harmonic bias potential. [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-001 |
|
Default unit:
[hartree]
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Back to the main page of this manual or the CP2K home page | (Last update: 30.1.2023) |