[Wien] K-point extraction
John Appleton
banger_deep at yahoo.com
Mon Oct 9 02:32:54 CEST 2006
Dear WIEN2k user,
suppose I use a 12x12x12 k-point mesh to converge
EFG and MMI for bulk fcc Cu. Now I want to find a smart
way to extrapolate the k-points for a (2x2) supercell
containing a 7-layer slab and 12 A vacuum. Along
z is easy as only 1 k point is required. For
the 2D region of the supercell, a=b=L*sqrt(2) gamma=120,
L being the bulk lattice constant but for the bulk cell
a=b=L and gamma=90. I don't know how to extend
the bulk 2D mesh to the supercell 2D mesh. I
need a technical sound advice.
Any help would be much appreciated.
Thank you
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