| Back to the main page of this manual | Input reference of CP2K version 2023.2 |
CP2K_INPUT /
FORCE_EVAL /
PW_DFT /
ITERATIVE_SOLVERCONVERGE_BY_ENERGY {Integer} |
|
| Defines the flavour of the iterative solver. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
1 |
EARLY_RESTART {Real} |
|
| Restart early when the ratio unconverged vs lockable vectors drops below this threshold. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
5.00000000E-001 |
EMPTY_STATES_TOLERANCE {Real} |
|
| Additional tolerance for empty states. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
ENERGY_TOLERANCE {Real} |
|
| Tolerance for the eigen-energy difference \f$ |\epsilon_i^{old} - \epsilon_i^{new} | \f$ | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-002 |
EXTRA_ORTHO {Logical} |
|
| Orthogonalize the new subspace basis functions one more time in order to improve the numerical stability. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
INIT_EVAL_OLD {Logical} |
|
| Initialize eigen-values with previous (old) values. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
INIT_SUBSPACE {Keyword} |
|
| Tell how to initialize the subspace. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
LCAO |
|
List of valid keywords:
|
LOCKING {Logical} |
|
| Lock eigenvectors of the smallest eigenvalues when they have converged at restart. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
MIN_NUM_RES {Integer} |
|
| Minimum number of residuals to continue iterative diagonalization process. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
0 |
NUM_SINGULAR {Integer} |
|
| Number of singular components for the LAPW Davidson solver. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
-1 |
NUM_STEPS {Integer} |
|
| Number of steps (iterations) of the solver. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
20 |
RELATIVE_TOLERANCE {Real} |
|
| Relative tolerance for the residual L2 norm. (0 means this criterion is effectively not used. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
RESIDUAL_TOLERANCE {Real} |
|
| Tolerance for the residual L2 norm. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-006 |
SUBSPACE_SIZE {Integer} |
|
| Size of the variational subspace is this number times the number of bands. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
2 |
TYPE {Keyword} |
|
| Type of the iterative solver. | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
AUTO |
|
List of valid keywords:
|
| Back to the main page of this manual or the CP2K home page | (Last update: 22.7.2023) |