| Back to the main page of this manual | Input reference of CP2K version 4.1 (Revision svn:17462) |
| COLZERO_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 |
| 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 |
| 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:
|
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