Section PENALTY

• Add penalty terms to the energy functional.

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / ALMO_SCF / PENALTY

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • OCCUPIED_VOLUME_PENALTY_COEFF
  • OCCUPIED_VOLUME_PENALTY_METHOD

• Keyword descriptions

  OCCUPIED_VOLUME_PENALTY_COEFF
  	OCCUPIED_VOLUME_PENALTY_COEFF {Real}
  	Multiplication factor that determines the strength of the penalty term.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000

  OCCUPIED_VOLUME_PENALTY_METHOD
  	OCCUPIED_VOLUME_PENALTY_METHOD {Keyword}
  	Penalty that prevents nonorthogonal orbitals from becoming linear dependent.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NONE
  	List of valid keywords: LNDET Use -coeff*ln(det(MO-overlap)) term. NONE Do not use penalties