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Modified Monkhorst-Pack (MMP) special points meshes for Brillouin zone integration are proposed for cubic crystals. The MMP meshes suggested ensure the higher precision of k-points summation and faster and regular convergence of the results of the self-consistent calculations of the electronic structure of crystals. The efficiency of MMP meshes is demonstrated by DFT-GGA (density functional theory -generalized gradient corrections) calculations of SiC crystal.

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The matrices of the symmetrical transformations for all the three-dimensional Bravais lattices are found. These matrices may be applied for the investigation of physical properties of single defects in crystals in the supercell model. The corresponding transformations of reciprocal lattices with a not more than 32-fold decrease of the Brillouin zone volume are used for the generation of special point sets for the approximative numerical integration over the Brillouin zone in cubic crystals with simple, face-centred and body-centred lattices.

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