[Pw_forum] about kpoints

Paolo Giannozzi giannozz at nest.sns.it
Thu Dec 7 12:40:06 CET 2006

On Dec 5,

> I have perfomed a calculation of  anatase TiO2 with 64 specified
> kpoints, but the output indicated that there are 164 kpoints actually
> for BZ sampling in the calculation .

the list of k-points you give should include only k-points
in the Irreducible Brillouin Zone, assuming the ful symmetry
of the lattice. If the symmetry of the crystal is lower than
this, the code will generate additional k-points

Paolo Giannozzi, Democritos and University of Udine, Italy

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