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In this section, we explain how to choice of the k-point mesh of Si bulk diamond structure. The diamond structure is characterized by two distinct atom per unit cell with relative coordinates (0 ,0 ,0) and (1/4, 1/4, 1/4). The lattice vector is defined in the relative coordinates alat*(1/4, 1/4, 1/4). Detail description of the diamond structure can be found elsewhere. There is an elegant way to rescale atomic coordinates, lattice vector and k-points by only one parameter rescal defined in the section &OPTIONS. Our input atomic coordinates written in
Si.bas look like:
2 14 0.00000 0.00000 0.00000 14 0.25000 0.25000 0.25000
the lattice vector is defined in
0.50000 0.00000 0.50000 0.00000 0.50000 0.50000 0.50000 0.50000 0.00000
to obtain the kpts points we used xeo, that implements the Monkhorst-Pack method to generate a k-points
And we obtain :