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CP2K_INPUT /
ATOM /
METHOD /
XC /
XC_FUNCTIONAL /
GGA_XC_HLE16&GGA_XC_HLE16 {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 |
_COS0 {Real} |
|
| u^0 coefficient for opposite-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.94538000E-001 |
_COS1 {Real} |
|
| u^1 coefficient for opposite-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.21187000E+000 |
_COS2 {Real} |
|
| u^2 coefficient for opposite-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-9.61090000E+000 |
_COS3 {Real} |
|
| u^3 coefficient for opposite-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.12860500E+001 |
_COS4 {Real} |
|
| u^4 coefficient for opposite-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-2.10026000E+001 |
_CSS0 {Real} |
|
| u^0 coefficient for same-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
5.93885000E-001 |
_CSS1 {Real} |
|
| u^1 coefficient for same-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-1.20146000E+000 |
_CSS2 {Real} |
|
| u^2 coefficient for same-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.80870500E+000 |
_CSS3 {Real} |
|
| u^3 coefficient for same-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-4.58961500E+000 |
_CSS4 {Real} |
|
| u^4 coefficient for same-spin correlation | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
3.12399000E+000 |
_CX0 {Real} |
|
| u^0 coefficient for exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.35230000E+000 |
_CX1 {Real} |
|
| u^1 coefficient for exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-6.47923750E-001 |
_CX2 {Real} |
|
| u^2 coefficient for exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
4.28202500E+000 |
_CX3 {Real} |
|
| u^3 coefficient for exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
-3.28626250E+000 |
_CX4 {Real} |
|
| u^4 coefficient for exchange | |
| This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.86068750E+000 |
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