[Pw_forum] K points of the whole BZ or the irreducible part?
Paolo Giannozzi
giannozz at nest.sns.it
Tue Jan 11 11:42:24 CET 2005
On Tuesday 11 January 2005 11:24, W. YU wrote:
> [..] Is the number of kpoints printed the totally number
> in the whole BZ or just the irreducible part?
>
> It seems to be the irreducible part when the kpoints
> are generated automatically. But by explicitly
> specifying the kpoints, the output number of kpoints
> will be exactly the same as the input. In this case,
> it doesn't seem to be the kpoints in the irreducible
> part. Am I right?
from the manual:
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Note about k points:
The k-point grid can be either automatically generated or manually
provided as a list of k-points and a weight in the Irreducible
Brillouin Zone only of the Bravais lattice of the crystal.
The code will generate (unless instructed not to do so: see variable
"nosym") all required k-points and weights if the symmetry of
the system is lower than the symmetry of the Bravais lattice.
The automatic generation of k-points follows the convention of
Monkhorst and Pack.
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--
Paolo Giannozzi e-mail: giannozz at nest.sns.it
Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513
Piazza dei Cavalieri 7 I-56126 Pisa, Italy
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