| Back to the main page of this manual | Input reference of CP2K version 2023.2 |
CP2K_INPUT /
ATOM /
METHOD /
XC /
XC_FUNCTIONAL /
HYB_GGA_XC_RELPBE0&HYB_GGA_XC_RELPBE0 {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 |
_CBETAPBE {Real} |
|
| PBE correlation beta | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
6.79124948E-002 |
_CX {Real} |
|
| Fraction of HF exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.31186549E-001 |
_SCALGGAC {Real} |
|
| GGA correlation scaling | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
3.90518221E-001 |
_SCALLDAC {Real} |
|
| LDA correlation scaling | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
6.09481779E-001 |
_XKAPPA {Real} |
|
| PBE exchange kappa | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00900884E+000 |
_XMUEPBE {Real} |
|
| PBE exchange mu | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
4.10224217E-002 |
| Back to the main page of this manual or the CP2K home page | (Last update: 22.7.2023) |