NKREDX
NKREDX = [integer]
Default: NKREDX = 1
Description: NKREDX specifies a reduction factor for the q-point grid representation of the exact exchange potential along reciprocal space direction b1.
One may restrict the sum over q in the Fock exchange potential (or one of its short range counterparts) to a subset, {qk}, of the full (N1×N2×N3) k-point set, {k}, for which the following holds
- [math]\displaystyle{ \mathbf{q_k} = \mathbf{b}_1 \frac{n_1 C_1}{N_1} + \mathbf{b}_2 \frac{n_2 C_2}{N_2} + \mathbf{b}_3 \frac{n_3 C_3}{N_3},\quad(n_i=0,..,N_i-1) }[/math]
where b1,2,3 are the reciprocal lattice vectors of the primitive cell, and Ci is the integer grid reduction factor along reciprocal lattice direction bi. This leads to a reduction in the computational workload by a factor:
- [math]\displaystyle{ \frac{1}{C_1 C_2 C_3} }[/math]
In case one sets NKRED, the grid reduction factors will be uniformly set to C1=C2=C3=NKRED. If one wants to specify separate grid reduction factors for C1, C2, and C3 one should use C1=NKREDX, C2=NKREDY, and C3=NKREDZ, respectively.
Warning: there are circumstances under which NKRED and NKREDX,Y,Z should not be used! |
Related tags and articles
NKRED, NKREDY, NKREDZ, EVENONLY, ODDONLY, downsampling