| Back to the main page of this manual | Input reference of CP2K version 2023.1 (Development Version) |
CP2K_INPUT /
FORCE_EVAL /
DFT /
ENERGY_CORRECTION /
XC /
XC_FUNCTIONAL /
MGGA_X_MODTPSS&MGGA_X_MODTPSS {Logical} |
|
| Activates the functional. [Edit on GitHub] | |
| 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 [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
_B {Real} |
|
| b [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
4.00000000E-001 |
_BLOC_A {Real} |
|
| BLOC_a [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.00000000E+000 |
_BLOC_B {Real} |
|
| BLOC_b [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
_C {Real} |
|
| c [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.38496000E+000 |
_E {Real} |
|
| e [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.37000000E+000 |
_KAPPA {Real} |
|
| Asymptotic value of the enhancement function [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
8.04000000E-001 |
_MU {Real} |
|
| Coefficient of the 2nd order expansion [Edit on GitHub] | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.52000000E-001 |
| Back to the main page of this manual or the CP2K home page | (Last update: 24.3.2023) |