| Back to the main page of this manual | Input reference of CP2K version 8.2 |
CP2K_INPUT /
FORCE_EVAL /
DFT /
XC /
XC_FUNCTIONAL /
GGA_K_PERDEW&GGA_K_PERDEW {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 |
_A0 {Real} |
|
| constant term in numerator | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
_A1 {Real} |
|
| coefficient for x^2 in numerator | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.45458339E+000 |
_A2 {Real} |
|
| coefficient for x^4 in numerator | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
4.43216173E-003 |
_A3 {Real} |
|
| coefficient for x^6 in numerator | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
_A4 {Real} |
|
| coefficient for x^8 in numerator | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
_B0 {Real} |
|
| constant term in denominator | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+000 |
_B1 {Real} |
|
| coefficient for x^2 in denominator | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.45153587E+000 |
_B2 {Real} |
|
| coefficient for x^4 in denominator | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
_B3 {Real} |
|
| coefficient for x^6 in denominator | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
_B4 {Real} |
|
| coefficient for x^8 in denominator | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
0.00000000E+000 |
| Back to the main page of this manual or the CP2K home page | (Last update: 14.12.2021) |