KSPACING

KSPACING = [real]
Default: KSPACING = 0.5 

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

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KSPACING 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 the equations

[math]\displaystyle{ \mathrm{max}(1, | \vec{b}(i)| / \mathrm{KSPACING} ) }[/math]

These values are rounded to the next integer. The generated grid is either centred at the [math]\displaystyle{ \Gamma }[/math] point (e.g. includes the [math]\displaystyle{ \Gamma }[/math] point) (KGAMMA=.TRUE.) or is shifted away from the [math]\displaystyle{ \Gamma }[/math] point, as usually done for Monkhorst Pack grids (KGAMMA=.FALSE.). Per default, the grids include the [math]\displaystyle{ \Gamma }[/math] point.

Related Tags and Sections

KGAMMA

Examples that use this tag

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