# SCF input for VASP
# Note that VASP uses the FIRST occurence of a keyword
SYSTEM = Optical_BPDAODA3_4Nmol_geo1430

    PREC = Normal
   ENCUT = 400.000
  IBRION = -1
     NSW = 0
    ISIF = 2
  NELMIN = 2
   EDIFF = 1.0e-05
  EDIFFG = -0.02
 VOSKOWN = 1
  NBLOCK = 1
  NWRITE = 1
    NELM = 60
    ALGO = Normal (blocked Davidson)
  NKREDX = 1
  NKREDY = 1
  NKREDZ = 1
   ISPIN = 1
  INIWAV = 1
  ISTART = 1
  ICHARG = 0
   LWAVE = .TRUE.
  LCHARG = .TRUE.
 ADDGRID = .FALSE.
  ISMEAR = 1
   SIGMA = 0.2
   LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.32 0.75 0.73

# Default options for parallel
    NPAR = 3