SYSTEM = Si16
ISYM   = 0        ! no symmetry imposed

! ab initio
PREC   = Normal
IVDW   = 10

ISMEAR = -1      ! Fermi smearing
SIGMA  = 0.0258  ! smearing in eV

ENCUT  = 300
EDIFF  = 1e-6

LWAVE  = F
LCHARG = F

LREAL  = F

! MD
IBRION = 0        ! MD (treat ionic degrees of freedom)
NSW    = 10000    ! no of ionic steps
POTIM  = 2.0      ! MD time step in fs

MDALGO = 3                ! Langevin thermostat
LANGEVIN_GAMMA   = 1      ! friction
LANGEVIN_GAMMA_L = 10     ! lattice friction
PMASS  = 10               ! lattice mass
TEBEG  = 400              ! temperature

ISIF   = 3        ! update positions, cell shape and volume

! machine learning
ML_LMLFF  = T
ML_MODE   = train

RANDOM_SEED =         688344966                0                0
