The CP2K project : input section KIND

Section KIND

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%SUBSYS%KIND.

The description of the kind of the atoms (mostly for QM). This section can be repeated and can not be optional.

Subsections

Section keywords

Keyword descriptions

_SECTION_PARAMETERS_
H
The name of the kind described in this section.
This optional keyword expects a word. Default value: DEFAULT
AUX_BASIS_SET
AUX_BASIS_SET DZVP
The auxliliary basis set (GTO type)
This optional keyword expects a word. Default value: " "
variants: AUXILIARY_BASIS_SET, AUX_BASIS
AUX_BASIS_NORMALIZATION
AUX_BASIS_NORMALIZATION NO
The normalization of the auxliliary basis set
This optional keyword expects a keyword. Default value: UNDEFINED
valid keywords: NONE, NO, WFN, WAVEFUNCTION, FUNCTION, DENS, DENSITY, SQUARE, UNDEFINED
variants: AUXILIARY_BASIS_NORMALIZATION, AUX_BASIS_NORM
AUX_FIT_BASIS_SET
AUX_FIT_BASIS_SET DZVP
The auxliliary basis set (GTO type) for wfn fitting
This optional keyword expects a word. Default value: " "
variants: AUXILIARY_FIT_BASIS_SET, AUX_FIT_BASIS
AUX_BASIS_FIT_NORMALIZATION
AUX_BASIS_FIT_NORMALIZATION NO
The normalization of the auxliliary basis set for wfn fitting
This optional keyword expects a keyword. Default value: UNDEFINED
valid keywords: NONE, NO, WFN, WAVEFUNCTION, FUNCTION, DENS, DENSITY, SQUARE, UNDEFINED
variants: AUXILIARY_BASIS_FIT_NORMALIZATION, AUX_BASIS_FIT_NORM
BASIS_SET
BASIS_SET DZVP
The primary Gaussian basis set (NONE implies no basis used, meaningful with GHOST)
This optional keyword expects a word. Default value: " "
variants: ORBITAL_BASIS_SET, ORB_BASIS
This keyword cites following references: [VandeVondele2005] [VandeVondele2007]
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 expects a list of integers
BASIS_NORMALIZATION
AUX_BASIS_NORMALIZATION NO
The normalization of the auxliliary basis set
This optional keyword expects a keyword. Default value: UNDEFINED
valid keywords: NONE, NO, WFN, WAVEFUNCTION, FUNCTION, DENS, DENSITY, SQUARE, UNDEFINED
variants: ORBITAL_BASIS_NORMALIZATION, ORB_BASIS_NORM
CORE_CORRECTION
CORE_CORRECTION 1.0
Corrects the effective nuclear charge
This optional keyword expects a real. Default value: 0.0000000000000000E+00
ELEMENT
ELEMENT O
The element of the actual kind (if not given it is inferred from the kind name)
This optional keyword expects a word
variants: ELEMENT_SYMBOL
MASS
MASS 2.0
The mass of the atom (if negative or non present it is inferred from the element symbol)
This optional keyword expects a real
variants: ATOMIC_MASS, ATOMIC_WEIGHT, WEIGHT
POTENTIAL
POTENTIAL
The name of the pseudopotential for the defined kind.
This optional keyword expects a word. Default value: GTH
variants: POT
This keyword cites following references: [Goedecker1996] [Hartwigsen1998] [Krack2005]
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 expects a real
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 expects a real. Default value: 2.4566439727513359E+01
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 expects a real
LEBEDEV_GRID
LEBEDEV_GRID 40
The number of points for the angular part of the local grid (GAPW)
This optional keyword expects an integer. Default value: 50
RADIAL_GRID
RADIAL_GRID 70
The number of points for the radial part of the local grid (GAPW)
This optional keyword expects an integer. Default value: 50
ALPHA_SCP
ALPHA_SCP 0.2
The polarizability for scalar-isotropic polarization using SCP with FIST as the driver
This optional keyword expects a real. Default value: 1.0000000000000000E+00
I_SCP
I_SCP 0.2
The dispersion parameter for scalar-isotropic polarization using SCP with FIST as the driver
This optional keyword expects a real. Default value: 1.0000000000000000E+00
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 expects a logical
This keyword behaves as a switch T . Default value: F
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 expects a logical
This keyword behaves as a switch T . Default value: F
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 expects a logical
This keyword behaves as a switch T . Default value: F


Back to the CP2K homepage or the latest version of this manual