KSPACING OPT

KSPACING_OPT = [real]
Default: KSPACING_OPT = 0.5 

Description: Spacing between k points in the automatically generated mesh for the KPOINTS_OPT driver if the KPOINTS_OPT file is not present.

---

KSPACING_OPT is used to define the k-point mesh of the KPOINTS_OPT driver, where the wave functions are computed non-self-consistently. This is useful to obtain the density of states on a mesh finer than the one used in the SCF run.

KSPACING_OPT is the smallest allowed spacing between k points in units of [math]\displaystyle{ \AA^{-1} }[/math]. 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 [math]\displaystyle{ N_i= \mathrm{max}(1, \mathrm{ceiling}( | \mathbf{b}_i| 2\pi / \mathrm{KSPACING\_OPT} )) }[/math], where [math]\displaystyle{ \mathrm{ceiling}( x ) }[/math] returns the least integer that is equal or larger than [math]\displaystyle{ x }[/math]. Here, [math]\displaystyle{ \mathbf{b}_i }[/math] are the reciprocal lattice vectors [math]\displaystyle{ \mathbf{b}_i \mathbf{a}_j = \delta_{ij} }[/math]. The generated grid is centered at the [math]\displaystyle{ \Gamma }[/math] point if KGAMMA = T (default), i.e., includes the [math]\displaystyle{ \Gamma }[/math] point. For KGAMMA = F, the grid is shifted away from the [math]\displaystyle{ \Gamma }[/math] point as done for Monkhorst-Pack grids.

Mind: Available as of VASP 6.6.0

Related tags and articles

Tags: KSPACING, KGAMMA, LKPOINTS_OPT

Files: KPOINTS, KPOINTS_OPT

Workflows that use this tag