| Back to the main page of this manual | Input reference of CP2K version 2023.2 |
CP2K_INPUT /
ATOM /
METHOD /
XC /
XC_FUNCTIONAL /
MGGA_C_M05&MGGA_C_M05 {Logical} |
|
| Activates the functional. | |
| This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
SCALE {Real} |
|
| Scales this functional | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
_CAB0 {Real} |
|
| cab0 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
_CAB1 {Real} |
|
| cab1 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
3.78569000E+000 |
_CAB2 {Real} |
|
| cab2 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-1.41526100E+001 |
_CAB3 {Real} |
|
| cab3 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-7.46589000E+000 |
_CAB4 {Real} |
|
| cab4 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.79449100E+001 |
_CSS0 {Real} |
|
| css0 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
_CSS1 {Real} |
|
| css1 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
3.77344000E+000 |
_CSS2 {Real} |
|
| css2 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-2.60446300E+001 |
_CSS3 {Real} |
|
| css3 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
3.06991300E+001 |
_CSS4 {Real} |
|
| css4 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-9.22695000E+000 |
_FERMI_D_CNST {Real} |
|
| Constant for the correction term similar to 10.1063/1.2800011 | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-010 |
_GAMMA_AB {Real} |
|
| gamma_ab | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
3.10000000E-003 |
_GAMMA_SS {Real} |
|
| gamma_ss | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
6.00000000E-002 |
| Back to the main page of this manual or the CP2K home page | (Last update: 22.7.2023) |