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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:

14   0.00000   0.00000   0.00000
14   0.25000   0.25000   0.25000

the lattice vector is defined in Si.lvs file:

 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 :

choice_of_the_k-point_mesh.txt · Last modified: 2014/02/09 13:16 (external edit)