KIND

Section can be repeated.

The description of the kind of the atoms (mostly for QM) [Edit on GitHub]

Subsections

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

Keywords

• SECTION_PARAMETERS

• BASIS_SET

• CORE_CORRECTION

• COVALENT_RADIUS

• DFTB3_PARAM

• ECP_SEMI_LOCAL

• ELEC_CONF

• ELEMENT

• FLOATING_BASIS_CENTER

• GHOST

• GPW_TYPE

• HARD_EXP_RADIUS

• KG_POTENTIAL

• KG_POTENTIAL_FILE_NAME

• LEBEDEV_GRID

• LMAX_DFTB

• MAGNETIZATION

• MAO

• MASS

• MAX_RAD_LOCAL

• MM_RADIUS

• NO_OPTIMIZE

• PAO_BASIS_SIZE

• PAO_MODEL_FILE

• POTENTIAL

• POTENTIAL_FILE_NAME

• POTENTIAL_TYPE

• RADIAL_GRID

• RHO0_EXP_RADIUS

• SE_P_ORBITALS_ON_H

• VDW_RADIUS

Keyword descriptions

SECTION_PARAMETERS: string = DEFAULT

Usage: H

The name of the kind described in this section. [Edit on GitHub]

BASIS_SET: string

Keyword can be repeated.

Usage: BASIS_SET [type] [form] DZVP

References: VandeVondele2005, VandeVondele2007

Mentions: ⭐Preliminaries, ⭐Electronic band structure from GW, ⭐GW + Bethe-Salpeter equation

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, 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. [Edit on GitHub]

CORE_CORRECTION: real = 0.00000000E+000

Usage: CORE_CORRECTION 1.0

Corrects the effective nuclear charge [Edit on GitHub]

COVALENT_RADIUS: real = 0.00000000E+000 [angstrom]

Usage: COVALENT_RADIUS 1.24

Use this covalent radius (in Angstrom) for all atoms of the atomic kind instead of the internally tabulated default value [Edit on GitHub]

DFTB3_PARAM: real = 0.00000000E+000

Usage: DFTB3_PARAM 0.2

The third order parameter (derivative of hardness) used in diagonal DFTB3 correction. [Edit on GitHub]

ECP_SEMI_LOCAL: logical = T

Lone keyword: T

Usage: ECP_SEMI_LOCAL {T,F}

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. [Edit on GitHub]

ELEC_CONF: integer

Usage: ELEC_COND n_elec(s) n_elec(p) n_elec(d) …

Specifies the electronic configuration used in construction the atomic initial guess (see the pseudo potential file for the default values). [Edit on GitHub]

ELEMENT: string

Aliases: ELEMENT_SYMBOL

Usage: ELEMENT O

The element of the actual kind (if not given it is inferred from the kind name) [Edit on GitHub]

FLOATING_BASIS_CENTER: logical = F

Lone keyword: T

Usage: FLOATING_BASIS_CENTER

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. [Edit on GitHub]

GHOST: logical = F

Lone keyword: T

Usage: GHOST

Mentions: ⭐Preliminaries

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 [Edit on GitHub]

GPW_TYPE: logical = F

Lone keyword: T

Usage: GPW_TYPE

Force one type to be treated by the GPW scheme, whatever are its primitives, even if the GAPW method is used [Edit on GitHub]

HARD_EXP_RADIUS: real

Usage: 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) [Edit on GitHub]

KG_POTENTIAL: string = NONE

Aliases: KG_POT

Usage: KG_POTENTIAL

The name of the non-additive atomic kinetic energy potential. [Edit on GitHub]

KG_POTENTIAL_FILE_NAME: string = -

Usage: KG_POTENTIAL_FILE_NAME

The name of the file where to find this kinds KG potential. Default file is specified in DFT section. [Edit on GitHub]

LEBEDEV_GRID: integer = 50

Usage: LEBEDEV_GRID 40

The number of points for the angular part of the local grid (GAPW) [Edit on GitHub]

LMAX_DFTB: integer = -1

Usage: LMAX_DFTB 1

The maximum l-quantum number of the DFTB basis for this kind. [Edit on GitHub]

MAGNETIZATION: real = 0.00000000E+000

Usage: MAGNETIZATION 0.5

The magnetization used in the atomic initial guess. Adds magnetization/2 spin-alpha electrons and removes magnetization/2 spin-beta electrons. [Edit on GitHub]

MAO: integer = -1

Usage: MAO 4

The number of MAOs (Modified Atomic Orbitals) for this kind. [Edit on GitHub]

MASS: real

Aliases: ATOMIC_MASS ,ATOMIC_WEIGHT ,WEIGHT

Usage: MASS 2.0

The mass of the atom (if negative or non present it is inferred from the element symbol) [Edit on GitHub]

MAX_RAD_LOCAL: real = 2.45664397E+001

Usage: MAX_RAD_LOCAL 15.0

Max radius for the basis functions used to generate the local projectors in GAPW [Bohr] [Edit on GitHub]

MM_RADIUS: real = 0.00000000E+000 [angstrom]

Usage: 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)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. [Edit on GitHub]

NO_OPTIMIZE: logical = F

Lone keyword: T

Usage: NO_OPTIMIZE

Skip optimization of this type (used in specific basis set or potential optimization schemes) [Edit on GitHub]

PAO_BASIS_SIZE: integer = 0

Mentions: ⭐PAO-ML

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. [Edit on GitHub]

PAO_MODEL_FILE: string

The filename of the PyTorch model for predicting PAO basis sets. [Edit on GitHub]

POTENTIAL: string

Aliases: POT

Usage: POTENTIAL [type]

References: Goedecker1996, Hartwigsen1998, Krack2005

The type (ECP, ALL, GTH, UPS) and name of the pseudopotential for the defined kind. [Edit on GitHub]

POTENTIAL_FILE_NAME: string = -

Usage: POTENTIAL_FILE_NAME

The name of the file where to find this kinds pseudopotential. Default file is specified in DFT section. [Edit on GitHub]

POTENTIAL_TYPE: string

Usage: POTENTIAL_TYPE

The type of this kinds pseudopotential (ECP, ALL, GTH, UPS). [Edit on GitHub]

Warning

The keyword POTENTIAL_TYPE is deprecated and may be removed in a future version.

Use ‘POTENTIAL …’ instead.

RADIAL_GRID: integer = 50

Usage: RADIAL_GRID 70

The number of points for the radial part of the local grid (GAPW) [Edit on GitHub]

RHO0_EXP_RADIUS: real

Usage: 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) [Edit on GitHub]

SE_P_ORBITALS_ON_H: logical = F

Lone keyword: T

Usage: 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. It is ignored in all other cases. [Edit on GitHub]

VDW_RADIUS: real = 0.00000000E+000 [angstrom]

Usage: VDW_RADIUS 1.85

Use this van der Waals radius (in Angstrom) for all atoms of the atomic kind instead of the internally tabulated default value [Edit on GitHub]