# SCF input for VASP
# Note that VASP uses the FIRST occurence of a keyword
SYSTEM = MD nVT 200fs 1fs 298K-->473K LK53-V5  (VASP)

    PREC = Normal
   ENCUT = 400.000
  IBRION = 0
     NSW = 200
    ISIF = 2
  NELMIN = 2
   EDIFF = 1.0e-05
  EDIFFG = -0.02
 VOSKOWN = 1
    ISYM = 0
   SMASS = 0
   POTIM = 1
  NBLOCK = 50
   TEBEG = 298.0
   TEEND = 473
  NWRITE = -1
    NELM = 60
    ALGO = Normal (blocked Davidson)
   ISPIN = 1
  INIWAV = 1
  ISTART = 0
  ICHARG = 2
   LWAVE = .FALSE.
  LCHARG = .FALSE.
 ADDGRID = .FALSE.
  ISMEAR = 1
   SIGMA = 0.2
   LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.77 0.73 0.32