Modification of the Monkhorst-Pack Special-points Meshes

3 Modification of the Monkhorst-Pack Special-points Meshes [Pg.128]

The most popular special-points (SP) sets are meshes obtained by a very simple algorithm proposed by Monkhorst and Pack (MP) in [90] [Pg.128]

MP meshes (4.88) are a particular case of the meshes (4.84), which corresponds to the transformation (4.77) with the diagonal matrices [Pg.129]

The k-vector choice (4.90) is not the best one. As an example, we demonstrate this for cubic crystals. In this case, transformation (4.89) assures at least the cutoff [Pg.129]

In all the other cases of cnbic crystals (in bcc and sc lattices and for odd n in fee lattice) the meshes MP (4.88) do not increase the standard ent-off length Bout = n- aj and are equivalent to the meshes with k=0 that contain the point F and consist of the whole k-stars. [Pg.130]

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