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KSPACING-tag and KGAMMA-tag
KSPACING = [real]
KGAMMA = [logical]
| Default: |
|
|
| KSPACING |
= |
0.5 |
| KGAMMA |
= |
.TRUE. |
The tag KSPACING determines the number of k-points if the KPOINTS file
is not present (see Sec. 5.5).
KSPACING is the smallest allowed spacing between k-points in units of
Å
. 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
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.)
(compare Sec. 5.5.3). Per default, the grids include
the
point.
N.B. Requests for support are to be addressed to: vasp.materialphysik@univie.ac.at