KSPACING: Difference between revisions
(Created page with "{{TAGDEF|ALDAC|[real]|0.5}} Description: The tag {{TAG|KSPACING}} determines the number of k-points if the {{TAG|KPOINTS}} file is not present. ---- {{TAG|KSPACING}} is th...") |
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reciprocal lattice vector is determined by the equations | reciprocal lattice vector is determined by the equations | ||
<math> \mathrm{max}(1, | | <math> \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>\Gamma</math> point (e.g. includes the <math>\Gamma</math> point) ({{TAG|KGAMMA}}=''.TRUE.'') or is shifted away | These values are rounded to the next integer. The generated grid is either centred at the <math>\Gamma</math> point (e.g. includes the <math>\Gamma</math> point) ({{TAG|KGAMMA}}=''.TRUE.'') or is shifted away | ||
from the <math>\Gamma</math> point, as usually done for Monkhorst Pack grids ({{TAG|KGAMMA}}=''.FALSE.''). Per default, the grids include the <math>\Gamma</math> point. | from the <math>\Gamma</math> point, as usually done for Monkhorst Pack grids ({{TAG|KGAMMA}}=''.FALSE.''). Per default, the grids include the <math>\Gamma</math> point. | ||
Revision as of 11:29, 16 January 2017
ALDAC = [real]
Default: ALDAC = 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 . 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
Failed to parse (Conversion error. Server ("cli") reported: "[INVALID]"): {\displaystyle \mathrm{max}(1, | \vec{b}}(i)| / \mathrm{KSPACING} ) } These values are rounded to the next integer. The generated grid is either centred at the point (e.g. includes the point) (KGAMMA=.TRUE.) or is shifted away from the point, as usually done for Monkhorst Pack grids (KGAMMA=.FALSE.). Per default, the grids include the point.