SYSTEM = clean (111) surface
  
ISTART  = 0
ICHARG  = 2
   
ENCUT   = 270
ISMEAR  = 2  
SIGMA   = 0.15
ALGO    = Fast
EDIFF   = 1E-6
NBANDS  = 34
LMAXMIX = 6

NSW    = 20
POTIM  = 0.8
IBRION = 1
