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 /
WF_CORRELATION /
RI_RPA /
GW /
PERIODIC_CORRECTION
AVERAGE_DEGENERATE_LEVELS {Logical} 

If true, the correlation selfenergy of degenerate levels is averaged. [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:
.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 HOMOLUMO 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. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
2.00000000E004 
EPS_KPOINT {Real} 

If the absolute value of a kpoint is below EPS_KPOINT, this kpoint is neglected since the Gamma point is not included in the periodic correction. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.00000000E005 
EXTRAPOLATE_KPOINTS {Logical} 

If true, extrapolates the kpoint mesh. Only working if kpoint mesh numbers are divisible by 4, e.g. 8x8x8 or 12x12x12 is recommended. [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:
.TRUE. 

Alias names for this keyword: EXTRAPOLATE 
FRACTION_AUX_MOS {Real} 

Fraction how many MOs are used in the auxiliary basis. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
5.00000000E001 
KPOINTS {Integer} {Integer} {Integer} 

Specify number of kpoints for a single kpoint grid. Internally, a MonkhorstPack grid is used. Typically, even numbers are chosen such that the Gamma point is excluded from the kpoint mesh. [Edit on GitHub]  
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 kpoint which is much more expensive. It should be okay to use the Gamma MO coefficients. [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:
.TRUE. 
NUM_KP_GRIDS {Integer} 

Number of kpoint 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 MonkhorstPack (MP) kpoint 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. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one integer.  
Default value:
1 
NUM_OMEGA_POINTS {Integer} 

Number of ClenshawCurtis integration points for the periodic correction in cubic scaling GW. This variable is a dummy variable for canonical N^4 GW calculations. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one integer.  
Default value:
300 
Back to the main page of this manual or the CP2K home page  (Last update: 8.6.2023) 