[Wien] slab speed up

John Appleton banger_deep at yahoo.com
Sun Oct 29 02:14:51 CET 2006


Dear Users,
   
  I wish to relax a large slab so I want to 
  ask experienced users the following 
  question:
   
  Is the relaxed geometry obtained in a non-spin polarized 
  calculation very different from the relaxed geometry 
  in a spin-polarized calculation.
   
  The reason for asking is that a closeness in 
  geometry imply that one can save a time 
  factor of 2 by first doing nsp. Then take the 
  geometry and relax it at sp with the assumption 
  that the nsp structure is not far away from the minimum 
  of the sp structure.
   
  Thanks
   
  J A 
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