[Pw_forum] choosing k-point in slab calculations
nkxirainbow at gmail.com
Mon Mar 10 13:37:07 CET 2014
I think you confused some concept about kpoints.
> band structure for the plane parallel to the surface but in the middle point of the vacuum
Band structure is in the reciprocal space. Vacuum
is in the real space. You can get the electron density but not the
band structure in the real space.
On Mon, Mar 10, 2014 at 3:19 AM, David Foster <davidfoster751 at yahoo.com> wrote:
> Dear Users
> Suppose, we have constructed a metallic surface and a vacuum slab with some thickness.
> Normally, these super-cells have no symmetry. My main question is that how we should
> choose the k-point? Only in the surface or we can choose some points in the inner layers
> or even vacuum near to the surface?
> PS: I have calculated band structure for the plane parallel to the surface but in the middle
> point of the vacuum (far from the surface). I expected that I didn't get any band graphs; however,
> I got some. Can anybody tell me why?
> David Foster
> Ph.D. Student of Chemistry
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School of physics, Henan University of Science and Technology, Henan, China
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