| Back to the main page of this manual | Input reference of CP2K version 2023.1 |
CP2K_INPUT /
FORCE_EVAL /
DFTAUTO_BASIS {Word} ... |
|
| Specify size of automatically generated auxiliary basis sets: Options={small,medium,large,huge} | |
| This keyword can be repeated and it expects a list of words. | |
Default value:
X X |
BASIS_SET_FILE_NAME {String} |
|
| Name of the basis set file, may include a path | |
| This keyword can be repeated and it expects precisely one string. | |
Default value:
BASIS_SET |
CHARGE {Integer} |
|
| The total charge of the system | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
0 |
CORE_CORR_DIP {Logical} |
|
| If the total CORE_CORRECTION is non-zero and surface dipole correction is switched on, presence of this keyword will adjust electron density via MO occupation to reflect the total CORE_CORRECTION. The default value is .FALSE. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
EXCITATIONS {Keyword} |
|
| If excitations should be calculated | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
NONE |
|
List of valid keywords:
|
MULTIPLICITY {Integer} |
|
| Two times the total spin plus one. Specify 3 for a triplet, 4 for a quartet, and so on. Default is 1 (singlet) for an even number and 2 (doublet) for an odd number of electrons. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
0 |
|
| Alias names for this keyword: MULTIP |
PLUS_U_METHOD {Keyword} |
|
| Method employed for the calculation of the DFT+U contribution | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
MULLIKEN |
|
List of valid keywords:
|
POTENTIAL_FILE_NAME {String} |
|
| Name of the pseudo potential file, may include a path | |
| This keyword cannot be repeated and it expects precisely one string. | |
Default value:
POTENTIAL |
RELAX_MULTIPLICITY {Real} |
|
| Tolerance in Hartrees. Do not enforce the occupation of alpha and beta MOs due to the initially defined multiplicity, but rather follow the Aufbau principle. A value greater than zero activates this option. Larger tolerance values increase the probability for a spin flip. This option is only valid for unrestricted (i.e. spin polarised) Kohn-Sham (UKS) calculations. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
|
| Alias names for this keyword: RELAX_MULTIP |
ROKS {Logical} |
|
| Requests a restricted open Kohn-Sham calculation | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
|
| Alias names for this keyword: RESTRICTED_OPEN_KOHN_SHAM |
SORT_BASIS {Keyword} |
|
| Sort basis sets according to a certain criterion. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
DEFAULT |
|
List of valid keywords:
|
SUBCELLS {Real} |
|
| Read the grid size for subcell generation in the construction of neighbor lists. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.00000000E+000 |
SURFACE_DIPOLE_CORRECTION {Logical} |
|
| For slab calculations with asymmetric geometries, activate the correction of the electrostatic potential with by compensating for the surface dipole. Implemented only for slabs with normal parallel to one Cartesian axis. The normal direction is given by the keyword SURF_DIP_DIR | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
|
| Alias names for this keyword: SURFACE_DIPOLE, SURF_DIP | |
| This keyword cites the following reference: [BENGTSSON1999] |
SURF_DIP_DIR {Keyword} |
|
| Cartesian axis parallel to surface normal. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
Z |
|
List of valid keywords:
|
SURF_DIP_POS {Real} |
|
| This keyword assigns an user defined position in Angstroms in the direction normal to the surface (given by SURF_DIP_DIR). The default value is -1.0_dp which appplies the correction at a position that has minimum electron density on the grid. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-1.00000000E+000 |
SURF_DIP_SWITCH {Logical} |
|
| WARNING: Experimental feature under development that will help the user to switch parameters to facilitate SCF convergence. In its current form the surface dipole correction is switched off if the calculation does not converge in (0.5*MAX_SCF + 1) outer_scf steps. The default value is .FALSE. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
UKS {Logical} |
|
| Requests a spin-polarized calculation using alpha and beta orbitals, i.e. no spin restriction is applied | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
|
| Alias names for this keyword: UNRESTRICTED_KOHN_SHAM, LSD, SPIN_POLARIZED |
WFN_RESTART_FILE_NAME {String} |
|
| Name of the wavefunction restart file, may include a path. If no file is specified, the default is to open the file as generated by the wfn restart print key. | |
| This keyword cannot be repeated and it expects precisely one string. | |
| Alias names for this keyword: RESTART_FILE_NAME |
| Back to the main page of this manual or the CP2K home page | (Last update: 31.12.2022) |