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--- choice_of_the_k-point_mesh [2014/02/09 12:59]
dani
+++ choice_of_the_k-point_mesh [2014/02/09 13:11]
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@@ Line 1: / Line 1: @@
- 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:
+{{: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:
@@ Line 15: / Line 15: @@
 {{:xeo-menu-kpts.png|}}
-{{:xeo-kpts.png|}}
+{{:si-bulk:kpts-xeo.png|}}
+And we obtain :
+{{:si-bulk:kpts.png|}}

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