| Back to the main page of this manual | Input reference of CP2K version 2023.2 |
CP2K_INPUT /
FORCE_EVAL /
SUBSYS /
KIND&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 {Word} |
|
|
This keyword was removed. use 'BASIS_SET AUX ...' instead 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 {Word} |
|
|
This keyword was removed. Use 'BASIS_SET AUX_FIT ...' instead. 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 {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, 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. | |
| This keyword can be repeated and it expects a list of words. | |
| This keyword cites the following references: [VandeVondele2005] [VandeVondele2007] |
CORE_CORRECTION {Real} |
|
| Corrects the effective nuclear charge | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
COVALENT_RADIUS {Real} |
|
| Use this covalent radius (in Angstrom) for all atoms of the atomic kind instead of the internally tabulated default value | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
|
Default unit:
[angstrom]
|
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 {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 {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 {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 {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 {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 {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 {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 {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 {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 {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 {Word} |
|
|
This keyword was removed. Use 'BASIS_SET LRI ...' instead. 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 {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 {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 {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 {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 {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 {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 {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 {Word} ... |
|
| The type (ECP, ALL, GTH, UPS) 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 {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 {Word} |
|
|
This keyword is deprecated. Use 'POTENTIAL <TYPE> ...' instead. The type of this kinds pseudopotential (ECP, ALL, GTH, UPS). |
|
| This keyword cannot be repeated and it expects precisely one word. |
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 {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 {Word} |
|
|
This keyword was removed. Use 'BASIS_SET RI_AUX ...' instead. 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 {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. |
VDW_RADIUS {Real} |
|
| Use this van der Waals radius (in Angstrom) for all atoms of the atomic kind instead of the internally tabulated default value | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
|
Default unit:
[angstrom]
|
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