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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)