KIND
Section can be repeated.
Defines settings shared by atoms of the same kind, such as basis sets, pseudopotentials, all-electron treatment, and atom-centered grids. [Edit on GitHub]
Subsections
Keywords
Keyword descriptions
- SECTION_PARAMETERS
Type: string
Default: DEFAULT
Usage: HDescription: The name of the kind described in this section.
- BASIS_SET
Type: string[ ]
Repeatable: yes
Usage: BASIS_SET [type] [form] DZVPDescription: Selects a Gaussian basis set for this kind. The default type is ORB and the default form is GTO; NONE implies no basis and is meaningful for ghost atoms. Possible values for TYPE are {ORB, AUX, MIN, 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.
References: VandeVondele2005, VandeVondele2007
Mentions: ⭐Basis Sets, ⭐Band structure from GW, ⭐Preliminaries, ⭐GW + Bethe-Salpeter equation
- CORE_CORRECTION
Type: real
Default: 0.00000000E+000
Usage: CORE_CORRECTION 1.0Description: Corrects the effective nuclear charge
- COVALENT_RADIUS
Type: real
Default: 0.00000000E+000 [angstrom]
Usage: COVALENT_RADIUS 1.24Description: Use this covalent radius (in Angstrom) for all atoms of the atomic kind instead of the internally tabulated default value
- DFTB3_PARAM
Type: real
Default: 0.00000000E+000
Usage: DFTB3_PARAM 0.2Description: The third order parameter (derivative of hardness) used in diagonal DFTB3 correction.
- ECP_SEMI_LOCAL
Type: logical
Default: T
Lone keyword: T
Usage: ECP_SEMI_LOCAL {T,F}Description: Use ECPs in the original semi-local form. This requires the availability of the corresponding integral library. If set to False, a fully nonlocal one-center expansion of the ECP is constructed.
- ELEC_CONF
Type: integer[ ]
Usage: ELEC_CONF n_elec(s) n_elec(p) n_elec(d) …Description: Specifies the electronic configuration used in construction the atomic initial guess (see the pseudo potential file for the default values).
- ELEMENT
Type: string
Aliases: ELEMENT_SYMBOL
Usage: ELEMENT ODescription: The element of the actual kind (if not given it is inferred from the kind name)
- FLOATING_BASIS_CENTER
Type: logical
Default: F
Lone keyword: T
Usage: FLOATING_BASIS_CENTERDescription: 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.
- GHOST
Type: logical
Default: F
Lone keyword: T
Usage: GHOSTDescription: 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
Mentions: ⭐Preliminaries
- GPW_TYPE
Type: logical
Default: F
Lone keyword: T
Usage: GPW_TYPEDescription: Force one type to be treated by the GPW scheme, whatever are its primitives, even if the GAPW method is used
- HARD_EXP_RADIUS
Type: real
Usage: HARD_EXP_RADIUS 0.9Description: The region where the hard density is supposed to be confined (GAPW) (in Bohr, default is 1.2 for H and 1.512 otherwise)
- KG_POTENTIAL
Type: string
Default: NONE
Aliases: KG_POT
Usage: KG_POTENTIALDescription: The name of the non-additive atomic kinetic energy potential.
- KG_POTENTIAL_FILE_NAME
Type: string
Default: -
Usage: KG_POTENTIAL_FILE_NAMEDescription: The name of the file where to find this kinds KG potential. Default file is specified in DFT section.
- LEBEDEV_GRID
Type: integer
Default: 50
Usage: LEBEDEV_GRID 40Description: GAPW: size of the angular Lebedev grid used for atom-centered integrations for this kind.
Mentions: ⭐Gaussian Augmented Plane Waves
- LMAX_DFTB
Type: integer
Default: -1
Usage: LMAX_DFTB 1Description: The maximum l-quantum number of the DFTB basis for this kind.
- MAGNETIZATION
Type: real
Default: 0.00000000E+000
Usage: MAGNETIZATION 0.5Description: The magnetization used in the atomic initial guess. Adds magnetization/2 spin-alpha electrons and removes magnetization/2 spin-beta electrons.
Mentions: ⭐How to make a SCF run converge
- MAO
Type: integer
Default: -1
Usage: MAO 4Description: The number of MAOs (Modified Atomic Orbitals) for this kind.
- MASS
Type: real
Aliases: ATOMIC_MASS, ATOMIC_WEIGHT, WEIGHT
Usage: MASS 2.0Description: The mass of the atom (if negative or non present it is inferred from the element symbol)
- MAX_RAD_LOCAL
Type: real
Default: 2.45664397E+001
Usage: MAX_RAD_LOCAL 15.0Description: Max radius for the basis functions used to generate the local projectors in GAPW [Bohr]
- MM_RADIUS
Type: real
Default: 0.00000000E+000 [angstrom]
Usage: MM_RADIUS {real}Description: 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)Nexp(-(x2+y2+z2)/(2*MM_RADIUS2)), 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.
- MONOVALENT
Type: logical
Default: F
Lone keyword: T
Usage: MONOVALENTDescription: This keyword makes all atoms of this kind monovalent, i.e. with a single electron and nuclear charge set to 1.0. Used to saturate dangling bonds, ideally in conjunction with a monovalent pseudopotential. Currently GTH only.
- NO_OPTIMIZE
Type: logical
Default: F
Lone keyword: T
Usage: NO_OPTIMIZEDescription: Skip optimization of this type (used in specific basis set or potential optimization schemes)
- PAO_BASIS_SIZE
Type: integer
Default: 0Description: 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.
Mentions: ⭐PAO-ML
- PAO_MODEL_FILE
Type: string
Description: The filename of the PyTorch model for predicting PAO basis sets.
- POTENTIAL
Type: string[ ]
Aliases: POT
Usage: POTENTIAL [type]Description: The type (ECP, ALL, GTH, UPS) and name of the pseudopotential for the defined kind. Use GTH potentials for most GPW calculations, ECP for Gaussian-integral effective core potentials, and ALL for all-electron calculations.
References: Goedecker1996, Hartwigsen1998, Krack2005
Mentions: ⭐Pseudopotentials
- POTENTIAL_FILE_NAME
Type: string
Default: -
Usage: POTENTIAL_FILE_NAMEDescription: The name of the file where to find this kinds pseudopotential. Default file is specified in DFT section.
- POTENTIAL_TYPE
Type: string
Usage: POTENTIAL_TYPEDescription: The type of this kinds pseudopotential (ECP, ALL, GTH, UPS).
Warning
The keyword POTENTIAL_TYPE is deprecated and may be removed in a future version.
Use ‘POTENTIAL
- RADIAL_GRID
Type: integer
Default: 50
Usage: RADIAL_GRID 70Description: GAPW: number of radial grid points used for atom-centered integrations for this kind.
Mentions: ⭐Gaussian Augmented Plane Waves
- RHO0_EXP_RADIUS
Type: real
Usage: RHO0_EXP_RADIUS 0.9Description: 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)
- SE_P_ORBITALS_ON_H
Type: logical
Default: F
Lone keyword: T
Usage: SE_P_ORBITALS_ON_HDescription: 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.
- VDW_RADIUS
Type: real
Default: 0.00000000E+000 [angstrom]
Usage: VDW_RADIUS 1.85Description: Use this van der Waals radius (in Angstrom) for all atoms of the atomic kind instead of the internally tabulated default value