Section BIAS

• Section to bias the standard deviation of the committee disagreement (sigma) by E = 0.5 * K_B * (sigma - SIGMA_0)**2, if sigma > SIGMA_0.

• Section path: CP2K_INPUT / FORCE_EVAL / NNP / BIAS

• This section cannot be repeated.

• Subsections

  • PRINT

• Keywords

  • ALIGN_NNP_ENERGIES
  • K_B
  • SIGMA_0

• Keyword descriptions

  ALIGN_NNP_ENERGIES
  	ALIGN_NNP_ENERGIES {Real} ...
  	Remove PES shifts within the committee by subtracting energy for each committee member. Provide one number per C-NNP member.
  	This keyword cannot be repeated and it expects a list of reals.

  K_B
  	K_B {Real}
  	Harmonic spring constant of the bias potential [1/hartree].
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-001
  	This keyword cites the following reference: [Schran2020b]

  SIGMA_0
  	SIGMA_0 {Real}
  	Shift of the harmonic bias potential.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-001
  	Default unit: [hartree]