 general:
   SYSTEM = Graphite surface slap
   ENMAX  = 400
   ISMEAR =    2  ; SIGMA = 0.2
   ALGO= Fast

 partial charge densities:
   LPARD = .TRUE.
   LSEPK = .FALSE.
   LSEPB = .FALSE.
   NBMOD = -3
   EINT = -0.1 0.1
