choice_of_the_k-point_mesh
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choice_of_the_k-point_mesh [2014/02/09 12:33] dani created |
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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: | + | 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 | + | 2 |
| - | 14 0.00000 0.00000 0.00000 | + | 14 0.00000 0.00000 0.00000 |
| - | 14 0.25000 0.25000 0.25000 | + | 14 0.25000 0.25000 0.25000 |
| - | the lattice vector is defined in Si.lvs file: | + | the lattice vector is defined in **''Si.lvs''** file: |
| - | 0.50000 0.00000 0.50000 | + | 0.50000 0.00000 0.50000 |
| - | 0.00000 0.50000 0.50000 | + | 0.00000 0.50000 0.50000 |
| - | 0.50000 0.50000 0.00000 | + | 0.50000 0.50000 0.00000 |
| - | + | ||
| - | and we use Oh symmetry group to generate a k-points set (file Si.kpts) | + | to obtain the kpts points we used [[http://sourceforge.net/projects/xeo/|xeo]], that implements the Monkhorst-Pack method to generate a k-points |
| - | to obtain the kpts points we used [[http://sourceforge.net/projects/xeo/:xeo]], that implements the Monkhorst-Pack method to generate a k-points | + | |
| {{:xeo-menu-kpts.png|}} | {{:xeo-menu-kpts.png|}} | ||
| - | {{:xeo-kpts.png|}} | + | {{:si-bulk:kpts-xeo.png|}} |
| + | And we obtain : | ||
| + | {{:si-bulk:kpts.png|}} | ||
choice_of_the_k-point_mesh.1391945603.txt.gz · Last modified: 2014/02/09 12:33 (external edit)
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