[Wien] TEMP and k-mesh

John Appleton banger_deep at yahoo.com
Sat May 12 18:13:15 CEST 2007


Dear users,
  I want to ask experienced users how to gradually 
  decrease TEMP broadening and increase k-mesh for 
  metal slab relaxation. For example, start with 
  (1) 5 irreducible k-points and TEMP=0.01 
  (2) then increase to k-mesh 8 irreducible k-points and reduce TEMP = 0.008
  (3) increase k-mesh to 15 irreducible k-points and reduce TEMP = 0.005
  (4) Finally 21 irreducible k-points and TEMP = 0.0035
  I want to know if the above procedure is okay or 
  there is a smarter way to do this.
  Thanks
   
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