KSPACING

KSPACING = [real]
Default: KSPACING = 0.5

Description: The tag KSPACING determines the number of k-points if the KPOINTS file is not present.

KSPACING is the smallest allowed spacing between k points in units of $\mathrm {\AA} ^{-1}$ . The number of k-points increases when the spacing is decreased. The number of k-points in the direction of the first, second and third reciprocal lattice vector is determined by $N=\mathrm {max} (1,|{\vec {b}}(i)|/\mathrm {KSPACING} ).$ These values are rounded to the next integer greater than or equal to $N$ . In this equation ${\vec {b}}(i)$ are the reciprocal lattice vectors ${\vec {b}}(i){\vec {a}}(j)=2\pi \delta _{ij}$ . The generated grid is either centred at the $\Gamma$ point (e.g. includes the $\Gamma$ point) (KGAMMA=.TRUE.) or is shifted away from the $\Gamma$ point, as usually done for Monkhorst Pack grids (KGAMMA=.FALSE.). Per default, the grids include the $\Gamma$ point.