| Back to the main page of this manual | Input reference of CP2K version 8.1 |
CP2K_INPUT /
FORCE_EVAL /
DFT /
XAS /
SCF /
DIAGONALIZATION /
KRYLOVCHECK_MOS_CONV {Logical} |
|
| This requires to check the convergence of MOS also when standard diagonalization steps are performed, if the block krylov approach is active. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
EPS_KRYLOV {Real} |
|
| Convergence criterion for the MOs | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-007 |
EPS_STD_DIAG {Real} |
|
| Level of convergence to be reached before starting the Lanczos procedure. Above this threshold a standard diagonalization method is used. If negative Lanczos is started at the first iteration | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-1.00000000E+000 |
NBLOCK {Integer} |
|
| Size of the block of vectors refined simultaneously by the Lanczos procedure | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
32 |
NKRYLOV {Integer} |
|
| Dimension of the Krylov space used for the Lanczos refinement | |
| This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
4 |
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