| Back to the main page of this manual | Input reference of CP2K version 2023.2 |
CP2K_INPUT /
ATOM /
METHOD /
XC /
XC_FUNCTIONAL /
GGA_X_PW91_MOD&GGA_X_PW91_MOD {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 |
_ALPHA {Real} |
|
| parameter of the exponential term | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+002 |
_BT {Real} |
|
| a = 6 bt/X2S | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
4.20000000E-003 |
_EXPO {Real} |
|
| exponent of the power in the numerator | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
4.00000000E+000 |
| Back to the main page of this manual or the CP2K home page | (Last update: 22.7.2023) |