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 $\mathrm {\AA} ^{-1}$. 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 the equations

$\mathrm {max} (1,|{\vec {b}}(i)|/\mathrm {KSPACING} ).$

These values are rounded to the next integer. 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.

Related Tags and Sections

KGAMMA

Examples that use this tag

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