[Pw_forum] choosing k-point in slab calculations

Hadi Arefi hadi.arefi at tyndall.ie
Sun Mar 9 21:30:32 CET 2014

Dear David,

If your structure is 2D and with some vacuum let say along Z, then you may be looking for bands in the XY plane which you have periodicity. So your automatic k-points  should be look like: (kx ky 1) and for band structure you need to use manual k-vectors and span the XY plane along high symmetry points (more points, finer bands).

And for the bands you got for the vacuum region I have no idea unless you attach your inputs as well.



-----Original Message-----
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of David Foster
Sent: 09 March 2014 19:19
To: pw_forum at pwscf.org
Subject: [Pw_forum] choosing k-point in slab calculations

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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