[Pw_forum] K points of the whole BZ or the irreducible part?

[Paolo Giannozzi]

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:
---------------------------------------------------------------------
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 
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