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.

• Subsections

  • BASIS
  • BS
  • DFT_PLUS_U
  • KG_POTENTIAL
  • PAO_DESCRIPTOR
  • PAO_POTENTIAL
  • POTENTIAL

• Keywords

  • SECTION_PARAMETERS
  • AUX_BASIS_SET
  • AUX_FIT_BASIS_SET
  • BASIS_SET
  • CORE_CORRECTION
  • DFTB3_PARAM
  • ELEC_CONF
  • ELEMENT
  • FLOATING_BASIS_CENTER
  • GHOST
  • GPW_TYPE
  • HARD_EXP_RADIUS
  • KG_POTENTIAL
  • KG_POTENTIAL_FILE_NAME
  • LEBEDEV_GRID
  • LMAX_DFTB
  • LRI_BASIS_SET
  • MAGNETIZATION
  • MAO
  • MASS
  • MAX_RAD_LOCAL
  • MM_RADIUS
  • NO_OPTIMIZE
  • PAO_BASIS_SIZE
  • POTENTIAL
  • POTENTIAL_FILE_NAME
  • POTENTIAL_TYPE
  • RADIAL_GRID
  • RHO0_EXP_RADIUS
  • RI_AUX_BASIS_SET
  • SE_P_ORBITALS_ON_H

• Keyword descriptions

  SECTION_PARAMETERS
  	&KIND {Word}
  	The name of the kind described in this section.
  	This keyword cannot be repeated and it expects precisely one word.
  	Default value: DEFAULT

  AUX_BASIS_SET
  	AUX_BASIS_SET {Word}
  	DEPRECATED (use BASIS_SET): The auxiliary basis set (GTO type)
  	This 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 {Word}
  	DEPRECATED (use BASIS_SET): The auxiliary basis set (GTO type) for auxiliary density matrix method
  	This 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_SET
  	BASIS_SET {Word} ...
  	The primary Gaussian basis set (NONE implies no basis used, meaningful with GHOST). Defaults are set for TYPE {ORB} and FORM {GTO}. Possible values for TYPE are {ORB, AUX, RI_AUX, LRI, ...}. Possible values for FORM are {GTO, STO}. Where STO results in a GTO expansion of a Slater type basis.If a value for FORM is given, also TYPE has to be set explicitly.
  	This keyword can be repeated and it expects a list of words.
  	This keyword cites the following references: [VandeVondele2005] [VandeVondele2007]

  CORE_CORRECTION
  	CORE_CORRECTION {Real}
  	Corrects the effective nuclear charge
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000

  DFTB3_PARAM
  	DFTB3_PARAM {Real}
  	The third order parameter (derivative of hardness) used in diagonal DFTB3 correction.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000

  ELEC_CONF
  	ELEC_CONF {Integer} ...
  	Specifies the electronic configuration used in construction the atomic initial guess (see the pseudo potential file for the default values).
  	This keyword cannot be repeated and it expects a list of integers.

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

  FLOATING_BASIS_CENTER
  	FLOATING_BASIS_CENTER {Logical}
  	This keyword makes all atoms of this kind floating functions, i.e. without pseudo or nuclear charge which are subject to a geometry optimization in the outer SCF.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  GHOST
  	GHOST {Logical}
  	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 (e.g. BSSE calculations), or to have a non-interacting particle with BASIS_SET NONE
  	This 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 {Logical}
  	Force one type to be treated by the GPW scheme, whatever are its primitives, even if the GAPW method is used
  	This 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 {Real}
  	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 keyword cannot be repeated and it expects precisely one real.

  KG_POTENTIAL
  	KG_POTENTIAL {Word}
  	The name of the non-additive atomic kinetic energy potential.
  	This keyword cannot be repeated and it expects precisely one word.
  	Default value: NONE
  	Alias names for this keyword: KG_POT

  KG_POTENTIAL_FILE_NAME
  	KG_POTENTIAL_FILE_NAME {Word}
  	The name of the file where to find this kinds KG potential. Default file is specified in DFT section.
  	This keyword cannot be repeated and it expects precisely one word.
  	Default value: -

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

  LMAX_DFTB
  	LMAX_DFTB {Integer}
  	The maximum l-quantum number of the DFTB basis for this kind.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: -1

  LRI_BASIS_SET
  	LRI_BASIS_SET {Word}
  	DEPRECATED (use BASIS_SET): The local resolution of identity basis set (GTO type)
  	This keyword cannot be repeated and it expects precisely one word.
  	Alias names for this keyword: LRI_BASIS

  MAGNETIZATION
  	MAGNETIZATION {Real}
  	The magnetization used in the atomic initial guess. Adds magnetization/2 spin-alpha electrons and removes magnetization/2 spin-beta electrons.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000

  MAO
  	MAO {Integer}
  	The number of MAOs (Modified Atomic Orbitals) for this kind.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: -1

  MASS
  	MASS {Real}
  	The mass of the atom (if negative or non present it is inferred from the element symbol)
  	This 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 {Real}
  	Max radius for the basis functions used to generate the local projectors in GAPW [Bohr]
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.45664397E+001

  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 keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000
  	Default unit: [angstrom]

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

  PAO_BASIS_SIZE
  	PAO_BASIS_SIZE {Integer}
  	The block size used for the polarized atomic orbital basis. Setting PAO_BASIS_SIZE to the size of the primary basis or to a value below one will disables the PAO method for the given atomic kind. By default PAO is disbabled.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0

  POTENTIAL
  	POTENTIAL {Word} ...
  	The type and name of the pseudopotential for the defined kind.
  	This keyword cannot be repeated and it expects a list of words.
  	Alias names for this keyword: POT
  	This keyword cites the following references: [Goedecker1996] [Hartwigsen1998] [Krack2005]

  POTENTIAL_FILE_NAME
  	POTENTIAL_FILE_NAME {Word}
  	The name of the file where to find this kinds pseudopotential. Default file is specified in DFT section.
  	This keyword cannot be repeated and it expects precisely one word.
  	Default value: -

  POTENTIAL_TYPE
  	POTENTIAL_TYPE {Word}
  	The type of this kinds pseudopotential (ECP, ALL, GTH, UPS).
  	This keyword cannot be repeated and it expects precisely one word.

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

  RHO0_EXP_RADIUS
  	RHO0_EXP_RADIUS {Real}
  	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 keyword cannot be repeated and it expects precisely one real.

  RI_AUX_BASIS_SET
  	RI_AUX_BASIS_SET {Word}
  	DEPRECATED (use BASIS_SET): The RI auxiliary basis set used in WF_CORRELATION (GTO type)
  	This keyword cannot be repeated and it expects precisely one word.
  	Alias names for this keyword: RI_MP2_BASIS_SET, RI_RPA_BASIS_SET, RI_AUX_BASIS

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