| Back to the main page of this manual | Input reference of CP2K version 2023.2 |
CP2K_INPUT /
FORCE_EVAL /
DFT /
TRANSPORTCOLZERO_THRESHOLD {Real} |
|
| The smallest number that is not zero in the full diagonalization part. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-012 |
CONTACT_FILLING {Keyword} |
|
| Determination of the contact Fermi levels. Note that this keyword only works when the TRANSPORT_METHOD is specified as TRANSPORT. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
BAND_STRUCTURE |
|
List of valid keywords:
|
CSR_SCREENING {Logical} |
|
| Whether distance screening should be applied to improve sparsity of CSR matrices. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
CUTOUT {Integer} {Integer} |
|
| The number of atoms at the beginning and the end of the structure where the density should not be changed. | |
| This keyword cannot be repeated and it expects precisely 2 integers. | |
Default values:
0 0 |
DENSITY_MIXING {Real} |
|
| Mixing parameter for a density mixing in OMEN. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
ENERGY_INTERVAL {Real} |
|
| Distance between energy points in eV. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-003 |
EPS_DECAY {Real} |
|
| The smallest imaginary part that a decaying eigenvalue may have not to be considered as propagating. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-004 |
EPS_EIGVAL_DEGEN {Real} |
|
| Filter for degenerate bands in the injection vector. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-006 |
EPS_FERMI {Real} |
|
| Cutoff for the tail of the Fermi function. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
EPS_LIMIT {Real} |
|
| The smallest eigenvalue that is kept. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-004 |
EPS_LIMIT_CC {Real} |
|
| The smallest eigenvalue that is kept on the complex contour. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-006 |
EPS_MU {Real} |
|
| Accuracy to which the Fermi level should be determined. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-006 |
EPS_SINGULARITY_CURVATURES {Real} |
|
| Filter for degenerate bands in the bandstructure. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-012 |
GPUS_PER_POINT {Integer} |
|
| Number of GPUs per energy point for SplitSolve. Needs to be a power of two | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
2 |
INJECTION_METHOD {Keyword} |
|
| Method to solve the eigenvalue problem for the open boundary conditions. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
BEYN |
|
List of valid keywords:
|
LINEAR_SOLVER {Keyword} |
|
| Preferred solver for solving the linear system of equations. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
FULL |
|
List of valid keywords:
|
MATRIX_INVERSION_METHOD {Keyword} |
|
| Preferred matrix inversion method. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
FULL |
|
List of valid keywords:
|
MIN_INTERVAL {Real} |
|
| Smallest enery distance in energy vector. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-004 |
NUM_INTERVAL {Integer} |
|
| Max number of energy points per small interval. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
10 |
NUM_POLE {Integer} |
|
| The number of terms in the PEXSI's pole expansion method. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
64 |
N_KPOINTS {Integer} |
|
| The number of k points for determination of the singularities. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
64 |
N_POINTS_INV {Integer} |
|
| Number of integration points for the sigma solver on the complex contour. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
64 |
OBC_EQUILIBRIUM {Logical} |
|
| Compute the equilibrium density with open boundary conditions. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
QT_FORMALISM {Keyword} |
|
| Preferred quantum transport formalism to compute the current and density. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
QTBM |
|
List of valid keywords:
|
REAL_AXIS_INTEGRATION_METHOD {Keyword} |
|
| Integration method for the real axis. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
GAUSS_CHEBYSHEV |
|
List of valid keywords:
|
TASKS_PER_ENERGY_POINT {Integer} |
|
| Number of tasks per energy point. The value should be a divisor of the total number of MPI ranks. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
1 |
TASKS_PER_POLE {Integer} |
|
| Number of tasks per pole in the pole expansion method. The value should be a divisor of the total number of MPI ranks. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
1 |
TEMPERATURE {Real} |
|
| Temperature. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
3.00000000E+002 |
|
Default unit:
[K]
|
TRANSPORT_METHOD {Keyword} |
|
| Preferred method for transport calculations. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
TRANSPORT |
|
List of valid keywords:
|
| Back to the main page of this manual or the CP2K home page | (Last update: 22.7.2023) |