| Back to the main page of this manual | Input reference of CP2K version 2023.1 |
CP2K_INPUT /
FORCE_EVAL /
PW_DFT /
PARAMETERSAUTO_RMT {Integer} |
|
| A choice of scaleing muffin-tin radii automatically. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
1 |
AW_CUTOFF {Real} |
|
| Cutoff for augmented-wave functions. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
CORE_RELATIVITY {Keyword} |
|
| Type of core-states relativity in full-potential LAPW case. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
NONE |
|
List of valid keywords:
|
DENSITY_TOL {Real} |
|
| Tolerance for the density mixing. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-006 |
ELECTRONIC_STRUCTURE_METHOD {Keyword} |
|
| Type of electronic structure method. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
FULL_POTENTIAL_LAPWLO |
|
List of valid keywords:
|
ENERGY_TOL {Real} |
|
| Tolerance in total energy change (in units of [Ha]). | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-006 |
EXTRA_CHARGE {Real} |
|
| Introduce extra charge to the system. Positive charge means extra holes, negative charge - extra electrons. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
GAMMA_POINT {Logical} |
|
| True if gamma-point (real) version of the PW code is used. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
GK_CUTOFF {Real} |
|
| Cutoff for |G+k| plane-waves in the units of [a.u.^-1]. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
HUBBARD_CORRECTION {Logical} |
|
| True if Hubbard U correction is applied. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
LMAX_APW {Integer} |
|
| Maximum l for APW functions. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
8 |
LMAX_POT {Integer} |
|
| Maximum l for potential expansion in real spherical harmonics. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
8 |
LMAX_RHO {Integer} |
|
| Maximum l for density expansion in real spherical harmonics. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
8 |
MOLECULE {Logical} |
|
| True if this is a molecule calculation. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
NGRIDK {Integer} {Integer} {Integer} |
|
| Regular k-point grid for the SCF ground state. | |
| This keyword cannot be repeated and it expects precisely 3 integers. | |
Default values:
1 1 1 |
NN_RADIUS {Real} |
|
| Radius of atom nearest-neighbour cluster. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-1.00000000E+000 |
NUM_BANDS {Integer} |
|
| Number of bands. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
-1 |
NUM_DFT_ITER {Integer} |
|
| Number of SCF iterations. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
100 |
NUM_FV_STATES {Integer} |
|
| Number of first-variational states. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
-1 |
NUM_MAG_DIMS {Integer} |
|
| Number of dimensions of the magnetization and effective magnetic field vector. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
0 |
PRECISION_GS {Keyword} |
|
| The final floating point precision of the ground state DFT calculation (dev options). | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
AUTO |
|
List of valid keywords:
|
PRECISION_HS {Keyword} |
|
| The floating point precision of the Hamiltonian subspace matrices. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
FP64 |
|
List of valid keywords:
|
PRECISION_WF {Keyword} |
|
| The floating point precision of the Kohn-Sham wave-functions. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
FP64 |
|
List of valid keywords:
|
PW_CUTOFF {Real} |
|
| Cutoff for plane-waves (for density and potential expansion) in the units of [a.u.^-1] | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
REDUCE_AUX_BF {Real} |
|
| Reduction of the auxiliary magnetic field at each SCF step. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
SHIFTK {Integer} {Integer} {Integer} |
|
| Shift in the k-point grid. | |
| This keyword cannot be repeated and it expects precisely 3 integers. | |
Default values:
0 0 0 |
SMEARING {Keyword} |
|
| Type of occupancy smearing. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
GAUSSIAN |
|
List of valid keywords:
|
SMEARING_WIDTH {Real} |
|
| Width of the smearing delta-function in the units of [Ha]. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-002 |
SO_CORRECTION {Logical} |
|
| True if spin-orbit correction is applied. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
USE_IBZ {Logical} |
|
| Use irreducible Brillouin zone. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
USE_SCF_CORRECTION {Logical} |
|
| True if SCF correction to total energy should be computed. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
USE_SYMMETRY {Logical} |
|
| True if symmetry is used. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
VALENCE_RELATIVITY {Keyword} |
|
| Type of valence states relativity in full-potential LAPW case. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
NONE |
|
List of valid keywords:
|
VDW_FUNCTIONAL {Keyword} |
|
| Select the Van der Walls functionals corrections type | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
NONE |
|
List of valid keywords:
|
XC_DENS_TRE {Real} |
|
| XC density threshold (debug purposes). | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-1.00000000E+000 |
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