Back to the main page of this manual | Input reference of CP2K version 8.1 |
CP2K_INPUT /
FORCE_EVAL /
DFT /
LS_SCF /
PAO /
LINE_SEARCH /
PRINT /
RUN_INFO /
EACH
BAND {Integer} |
|
Iteration level for the BAND calculation steps | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
1 |
BSSE {Integer} |
|
Iteration level for the Basis Set Superposition Error (BSSE) calculation | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
1 |
CELL_OPT {Integer} |
|
Iteration level for the Cell optimization steps. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
1 |
EP_LIN_SOLVER {Integer} |
|
Iteration level for the Energy Perturbation (EP) linear solver | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
1 |
GEO_OPT {Integer} |
|
Iteration level for the Geometry optimization steps. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
1 |
JUST_ENERGY {Integer} |
|
Iteration level for an ENERGY/ENERGY_FORCE calculation. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
1 |
MD {Integer} |
|
Iteration level for the MD steps. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
1 |
METADYNAMICS {Integer} |
|
Iteration level for the METADYNAMICS steps (number of hills added). | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
1 |
PINT {Integer} |
|
Iteration level for the Path integral md steps. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
1 |
POWELL_OPT {Integer} |
|
Iteration level for POWELL based optimization steps. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
1 |
QS_SCF {Integer} |
|
Iteration level for the SCF steps. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
1 |
REPLICA_EVAL {Integer} |
|
Iteration level for the evaluation of the Replica Environment | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
1 |
ROT_OPT {Integer} |
|
Iteration level for the Rotational optimization steps in the Dimer calculation. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
1 |
SHELL_OPT {Integer} |
|
Iteration level for the Shell-Core distances optimization steps | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
1 |
SPLINE_FIND_COEFFS {Integer} |
|
Iteration level for the solution of the coefficients of the splines | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
1 |
TDDFT_SCF {Integer} |
|
Iteration level for the Time-Dependent Density Functional Theory SCF steps. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
1 |
XAS_SCF {Integer} |
|
Iteration level for the X-Ray Absorption Spectroscopy (XAS) SCF steps. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
1 |
__ROOT__ {Integer} |
|
Iteration level for __ROOT__ (fictitious iteration level) | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
1 |
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