
 general:
   ISTART = 0
   ICHARG = 2
   SYSTEM = clean (111) surface
   ENMAX  = 270
   ISMEAR =    2  ; SIGMA = 0.2
   ALGO= Fast
   EDIFF = 1E-6

 dynamic:
   NSW=100
   POTIM = 0.8
   IBRION = 1
