| Back to the main page of this manual | Input reference of CP2K version 8.1 |
CP2K_INPUT /
FORCE_EVAL /
PW_DFT /
ITERATIVE_SOLVERCONVERGE_BY_ENERGY {Integer} |
|
| 0 : then the residuals are estimated by their norm, 0 : residuals are estimated by the eigen-energy difference | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
0 |
EMPTY_STATE_TOLERANCE {Real} |
|
| Additional tolerance for empty states. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-005 |
ENERGY_TOLERANCE {Real} |
|
| Tolerance for the eigen-energy difference. Reduced automatically during the scf cycle | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-002 |
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} |
|
| initial subspace (lcao or random)nit_subspace | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
LCAO |
|
List of valid keywords:
|
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_STEPS {Integer} |
|
| number of steps | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
10 |
ORTHOGONALIZE {Logical} |
|
| keep basis orthogonal and solve standard eigen-value problem. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
RELATIVE_TOLERANCE {Real} |
|
| Relative tolerance for the residual L2 norm. | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
RESIDUAL_TOLERANCE {Real} |
|
| Absolute 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 : this number times the number of bands. | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
4 |
TYPE {Keyword} |
|
| type of iterative solver | |
| This keyword cannot be repeated and it expects precisely one keyword. | |
Default value:
DAVIDSON |
|
List of valid keywords:
|
| Back to the main page of this manual or the CP2K home page | (Last update: 14.12.2021) |