choice_of_the_k-point_mesh

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choice_of_the_k-point_mesh [2014/02/09 13:11] dani |
choice_of_the_k-point_mesh [2014/02/09 13:16] (current) |
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- | {{:si-bulk:kpts.png|}} 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: | + | 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: |

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