[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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