# SCF input for VASP
# Note that VASP uses the FIRST occurence of a keyword
SYSTEM = * (Si40C80O40H203)2  (P1) ~ Thermoset:amorphous(80_(dimethyl_siloxane))  (VASP-MD)

    PREC = Normal
   ENCUT = 400.000
  IBRION = 0
     NSW = 30
    ISIF = 2
  NELMIN = 2
   EDIFF = 1.0e-05
  EDIFFG = -0.02
 VOSKOWN = 1
    ISYM = 0
   SMASS = 0
   POTIM = 4.0
  NBLOCK = 1
   TEBEG = 298.0
  NWRITE = -1
ML_LMLFF = .TRUE.
 ML_MODE = train
ML_LBASIS_DISCARD = .TRUE.
ML_MCONF_NEW = 5
ML_CTIFOR = 0.002
    ML_CX = 0.0
ML_SCLC_CTIFOR = 0.6
ML_WTOTEN = 1.0
ML_WTIFOR = 1.0
 ML_WTSIF = 1.0
ML_ISCALE_TOTEN = 2
 ML_RCUT1 = 8.0
 ML_RCUT2 = 5.0
 ML_SION1 = 0.5
 ML_SION2 = 0.5
  ML_MRB1 = 12
  ML_MRB2 = 8
    ML_W1 = 0.1
 ML_LMAX2 = 3
ML_OUTBLOCK = 1
ML_OUTPUT_MODE = 1
    NELM = 60
    ALGO = Normal (blocked Davidson)
   ISPIN = 1
  INIWAV = 1
  ISTART = 0
  ICHARG = 2
   LWAVE = .FALSE.
  LCHARG = .FALSE.
 ADDGRID = .FALSE.
  ISMEAR = 0
   SIGMA = 0.05
   LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.77 0.32 0.73

# Default options for parallel
    NPAR = 15