# SCF input for VASP
# Note that VASP uses the FIRST occurence of a keyword
SYSTEM = tert-butanol on methyl-Al2O3-Ge55%, VASP MD nVE 200fs 703K (on-the-fly)

    PREC = Normal
   ENCUT = 400.000
  IBRION = 0
     NSW = 50
    ISIF = 2
  NELMIN = 2
   EDIFF = 1.0e-04
  EDIFFG = -0.02
 VOSKOWN = 1
    ISYM = 0
   SMASS = -3
   POTIM = 4.0
  NBLOCK = 10
   TEBEG = 703
  NWRITE = -1
ML_LMLFF = .TRUE.
ML_ISTART = 0
    NELM = 180
    ALGO = Normal (blocked Davidson)
   ISPIN = 1
  INIWAV = 1
  ISTART = 0
  ICHARG = 2
   LWAVE = .FALSE.
  LCHARG = .FALSE.
 ADDGRID = .FALSE.
  ISMEAR = 1
   SIGMA = 0.2
   LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.22 1.11 0.73 1.18 0.77 0.32

# Default options for parallel
    NPAR = 14