Back to the main page of this manual | Input reference of CP2K version 8.2 |
CP2K_INPUT /
FORCE_EVAL /
DFT /
ENERGY_CORRECTION /
XC /
WF_CORRELATION /
RI_RPA /
GW /
PERIODIC
AVERAGE_DEGENERATE_LEVELS {Logical} |
|
If true, the correlation self-energy of degenerate levels is averaged. | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
|
Alias names for this keyword: ADL |
DO_AUX_BAS_GW {Logical} |
|
If true, use a different basis for the periodic correction. This can be necessary
in case a diffused basis is used for GW to converge the HOMO-LUMO gap. In this case,
numerical problems may occur due to diffuse functions in the basis. This keyword only
works if AUX_GW |
|
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.FALSE. |
EPS_EIGENVAL {Real} |
|
Threshold for considering levels as degenerate. Unit: Hartree. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
2.00000000E-004 |
EPS_KPOINT {Real} |
|
If the absolute value of a k-point is below EPS_KPOINT, this kpoint is neglected since the Gamma point is not included in the periodic correction. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
1.00000000E-005 |
EXTRAPOLATE_KPOINTS {Logical} |
|
If true, extrapolates the k-point mesh. Only working if k-point mesh numbers are divisible by 4, e.g. 8x8x8 or 12x12x12 is recommended. | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
|
Alias names for this keyword: EXTRAPOLATE |
FRACTION_AUX_MOS {Real} |
|
Fraction how many MOs are used in the auxiliary basis. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value:
5.00000000E-001 |
KPOINTS {Integer} {Integer} {Integer} |
|
Specify number of k-points for a single k-point grid. Internally, a Monkhorst-Pack grid is used. Typically, even numbers are chosen such that the Gamma point is excluded from the k-point mesh. | |
This keyword can be repeated and it expects precisely 3 integers. | |
Default values:
16 16 16 |
MO_COEFF_GAMMA {Logical} |
|
If true, only the MO coefficients at the Gamma point are used for the periodic correction. Otherwise, the MO coeffs are computed at every k-point which is much more expensive. It should be okay to use the Gamma MO coefficients. | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to
.TRUE. |
|
Default value:
.TRUE. |
NUM_KP_GRIDS {Integer} |
|
Number of k-point grids around the Gamma point with different resolution. E.g. for KPOINTS 4 4 4 and NUM_KP_GRIDS 3, there will be a 3x3x3 Monkhorst-Pack (MP) k-point grid for the whole Brillouin zone (excluding Gamma), another 3x3x3 MP grid with smaller spacing around Gamma (again excluding Gamma) and a very fine 4x4x4 MP grid around Gamma. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
1 |
NUM_OMEGA_POINTS {Integer} |
|
Number of Clenshaw-Curtis integration points for the periodic correction in cubic- scaling GW. This variable is a dummy variable for canonical N^4 GW calculations. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value:
300 |
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