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CP2K_INPUT /
FORCE_EVAL /
DFT /
TDDFPT /
XC /
XC_FUNCTIONAL /
GGA_X_PW91&GGA_X_PW91 {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 |
_A {Real} |
|
| a parameter | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.96450000E-001 |
_ALPHA {Real} |
|
| alpha parameter | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E+002 |
_B {Real} |
|
| b parameter | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
7.79560000E+000 |
_C {Real} |
|
| c parameter | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.74300000E-001 |
_D {Real} |
|
| d parameter | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-1.50800000E-001 |
_EXPO {Real} |
|
| exponent | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
4.00000000E+000 |
_F {Real} |
|
| f parameter | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
4.00000000E-003 |
| Back to the main page of this manual or the CP2K home page | (Last update: 31.12.2022) |