Section POTENTIAL

• Section of information on potential.

• Section path: CP2K_INPUT / ATOM / POTENTIAL

• This section cannot be repeated.

• Subsections

  • ECP
  • GTH_POTENTIAL

• Keywords

  • CONFINEMENT
  • CONFINEMENT_TYPE
  • POTENTIAL_FILE_NAME
  • POTENTIAL_NAME
  • PSEUDO_TYPE

• Keyword descriptions

  CONFINEMENT
  	CONFINEMENT {Real} ...
  	Definition of parameters for confinement potential (a,b,c)
  	This keyword cannot be repeated and it expects a list of reals.
  	Default value: 0.00000000E+000 0.00000000E+000 0.00000000E+000

  CONFINEMENT_TYPE
  	CONFINEMENT_TYPE {Keyword}
  	Define functional form of confinement potential.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: POLYNOM
  	List of valid keywords: BARRIER Use a smooth barrier potential: a*F[R-c)/b] NONE Do not use confinement potential POLYNOM Use polynomial confinement potential: a*(R/b)^c

  POTENTIAL_FILE_NAME
  	POTENTIAL_FILE_NAME {String}
  	Name of the pseudo potential file, may include a path
  	This keyword cannot be repeated and it expects precisely one string.
  	Default value: POTENTIAL

  POTENTIAL_NAME
  	POTENTIAL_NAME {Word}
  	The name of the pseudopotential for the defined kind.
  	This keyword cannot be repeated and it expects precisely one word.
  	Alias names for this keyword: POT_NAME

  PSEUDO_TYPE
  	PSEUDO_TYPE {Keyword}
  	Pseudopotential type
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NONE
  	List of valid keywords: ECP Use ECP semi-local pseudopotentials GTH Use Goedecker-Teter-Hutter pseudopotentials NONE Do not use pseudopotentials SGP Use SGP norm-conserving pseudopotentials UPF Use UPF norm-conserving pseudopotentials