Section KIND

• The description of the kind of the atoms (mostly for QM)

• Section path: CP2K_INPUT / FORCE_EVAL / SUBSYS / KIND

• This section can be repeated and cannot be optional.

• Subsections

  • BASIS
  • BS
  • DFT_PLUS_U
  • GEMINAL
  • POTENTIAL

• Keywords

  • SECTION_PARAMETERS
  • ALPHA_SCP
  • AUX_BASIS_FIT_NORMALIZATION
  • AUX_BASIS_NORMALIZATION
  • AUX_BASIS_SET
  • AUX_FIT_BASIS_SET
  • BASIS_NORMALIZATION
  • BASIS_SET
  • CORE_CORRECTION
  • ELEC_CONF
  • ELEMENT
  • GEMINAL_BASIS_SET
  • GHOST
  • GPW_TYPE
  • HARD_EXP_RADIUS
  • I_SCP
  • LEBEDEV_GRID
  • MASS
  • MAX_RAD_LOCAL
  • MM_RADIUS
  • NO_OPTIMIZE
  • POTENTIAL
  • RADIAL_GRID
  • RHO0_EXP_RADIUS
  • SE_P_ORBITALS_ON_H

• Keyword descriptions

  SECTION_PARAMETERS
  	H
  	The name of the kind described in this section.
  	This optional keyword cannot be repeated and it expects precisely one word.
  	Default value: DEFAULT

  ALPHA_SCP
  	ALPHA_SCP 0.2
  	The polarizability for scalar-isotropic polarization using SCP with FIST as the driver
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+00

  AUX_BASIS_FIT_NORMALIZATION
  	AUX_BASIS_FIT_NORMALIZATION NO
  	The normalization of the basis set for auxiliary density matrix method
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: UNDEFINED
  	List of valid keywords: DENS DENSITY FUNCTION NO NONE SQUARE UNDEFINED WAVEFUNCTION WFN
  	Alias names for this keyword: AUXILIARY_BASIS_FIT_NORMALIZATION, AUX_BASIS_FIT_NORM

  AUX_BASIS_NORMALIZATION
  	AUX_BASIS_NORMALIZATION NO
  	The normalization of the auxliliary basis set
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: UNDEFINED
  	List of valid keywords: DENS DENSITY FUNCTION NO NONE SQUARE UNDEFINED WAVEFUNCTION WFN
  	Alias names for this keyword: AUXILIARY_BASIS_NORMALIZATION, AUX_BASIS_NORM

  AUX_BASIS_SET
  	AUX_BASIS_SET DZVP
  	The auxliliary basis set (GTO type)
  	This optional keyword cannot be repeated and it expects precisely one word.
  	Alias names for this keyword: AUXILIARY_BASIS_SET, AUX_BASIS

  AUX_FIT_BASIS_SET
  	AUX_FIT_BASIS_SET DZVP
  	The auxliliary basis set (GTO type) for auxiliary density matrix method
  	This optional keyword cannot be repeated and it expects precisely one word.
  	Alias names for this keyword: AUXILIARY_FIT_BASIS_SET, AUX_FIT_BASIS
  	This keyword cites the following reference: [Guidon2010]

  BASIS_NORMALIZATION
  	AUX_BASIS_NORMALIZATION NO
  	The normalization of the auxliliary basis set
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: UNDEFINED
  	List of valid keywords: DENS DENSITY FUNCTION NO NONE SQUARE UNDEFINED WAVEFUNCTION WFN
  	Alias names for this keyword: ORBITAL_BASIS_NORMALIZATION, ORB_BASIS_NORM

  BASIS_SET
  	BASIS_SET DZVP
  	The primary Gaussian basis set (NONE implies no basis used, meaningful with GHOST)
  	This optional keyword cannot be repeated and it expects precisely one word.
  	Alias names for this keyword: ORBITAL_BASIS_SET, ORB_BASIS
  	This keyword cites the following references: [VandeVondele2005] [VandeVondele2007]

  CORE_CORRECTION
  	CORE_CORRECTION 1.0
  	Corrects the effective nuclear charge
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00

  ELEC_CONF
  	ELEC_COND N_ELEC(S) N_ELEC(P) N_ELEC(D) ...
  	Specifies the electronic configration used in construction the atomic initial guess (see the pseudo potential file for the default values.
  	This required keyword cannot be repeated and it expects a list of integers.

  ELEMENT
  	ELEMENT O
  	The element of the actual kind (if not given it is inferred from the kind name)
  	This optional keyword cannot be repeated and it expects precisely one word.
  	Alias names for this keyword: ELEMENT_SYMBOL

  GEMINAL_BASIS_SET
  	GEMINAL_BASIS_SET NAME
  	The Geminal Gaussian basis set to be used in HF exchange fitting
  	This optional keyword cannot be repeated and it expects precisely one word.

  GHOST
  	GHOST
  	This keyword makes all atoms of this kind ghost atoms, i.e. without pseudo or nuclear charge.Useful to just have the basis set at that position (BSSE calculations),or to have a non-interacting particle with BASIS_SET NONE
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  GPW_TYPE
  	GPW_TYPE
  	Force one type to be treated by the GPW scheme, whatever are its primitives, even if the GAPW method is used
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  HARD_EXP_RADIUS
  	HARD_EXP_RADIUS 0.9
  	The region where the hard density is supposed to be confined(GAPW)(in Bohr, default is 1.2 for H and 1.512 otherwise)
  	This optional keyword cannot be repeated and it expects precisely one real.

  I_SCP
  	I_SCP 0.2
  	The dispersion parameter for scalar-isotropic polarization using SCP with FIST as the driver
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+00

  LEBEDEV_GRID
  	LEBEDEV_GRID 40
  	The number of points for the angular part of the local grid (GAPW)
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 50

  MASS
  	MASS 2.0
  	The mass of the atom (if negative or non present it is inferred from the element symbol)
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Alias names for this keyword: ATOMIC_MASS, ATOMIC_WEIGHT, WEIGHT

  MAX_RAD_LOCAL
  	MAX_RAD_LOCAL 15.0
  	Max radius for the basis functions used to generate the local projectors in GAPW [Bohr]
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.45664397E+01

  MM_RADIUS
  	MM_RADIUS {REAL}
  	Defines the radius of the electrostatic multipole of the atom in Fist. This radius applies to the charge, the dipole and the quadrupole. When zero, the atom is treated as a point multipole, otherwise it is treated as a Gaussian charge distribution with the given radius: p(x,y,z)*N*exp(-(x**2+y**2+z**2)/(2*MM_RADIUS**2)), where N is a normalization constant. In the core-shell model, only the shell is treated as a Gaussian and the core is always a point charge.
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+00
  	Default unit: [angstrom]

  NO_OPTIMIZE
  	NO_OPTIMIZE
  	Skip optimization of this type (used in specific basis set or potential optimization schemes
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  POTENTIAL
  	POTENTIAL <PSEUDO-POTENTIAL-NAME>
  	The name of the pseudopotential for the defined kind.
  	This optional keyword cannot be repeated and it expects precisely one word.
  	Default value: GTH
  	Alias names for this keyword: POT
  	This keyword cites the following references: [Goedecker1996] [Hartwigsen1998] [Krack2005]

  RADIAL_GRID
  	RADIAL_GRID 70
  	The number of points for the radial part of the local grid (GAPW)
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 50

  RHO0_EXP_RADIUS
  	RHO_EXP_RADIUS 0.9
  	the radius which defines the atomic region where the hard compensation density is confined.should be less than HARD_EXP_RADIUS (GAPW)(Bohr, default equals HARD_EXP_RADIUS)
  	This optional keyword cannot be repeated and it expects precisely one real.

  SE_P_ORBITALS_ON_H
  	SE_P_ORBITALS_ON_H
  	Forces the usage of p-orbitals on H for SEMI-EMPIRICAL calculations. This keyword applies only when the KIND is specifying an Hydrogen element. In all other cases is simply ignored.
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.