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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 13:16]
@@ 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:
-   0.00000   0.00000   0.00000
-   0.25000   0.25000   0.25000
-the lattice vector is defined in **''Si.lvs''** file:
-.50000   0.00000   0.50000
-.00000   0.50000   0.50000
-.50000   0.50000   0.00000
-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-kpts.png|}}

Nanosurf Lab