SYSTEM = GaN 553 AIMD

! Initialization Parameters
NCORE   = 24

! Global Parameters
LREAL   = AUTO      ! Real space project yes/no
ISYM    = 0         ! symmetry switched off, reduces sampling of Brillouin zones
ALGO    = Fast      ! mix of Davidson and RMM-DIIS algorithms
ENCUT   = 400       ! eV, cutoff energy for plane-wave-basis set
PREC    = Accurate  ! accurate precision mode

! Relaxation Parameters
ISMEAR  = 0       ! Gaussian smearing
SIGMA   = 0.05    ! eV, width of smearing (ignored for tetrahedron method)
IBRION  = 0       ! MD (treat ionic dgr of freedom)
NSW     = 1000    ! max number of ionic steps (1000)
POTIM   = 1       ! MD time step in fs
ISIF    = 0       ! no stress tensor calc, pos DOF (no cell shape/volume DOF)
SYMPREC = 0.001   ! POSCAR positional accuracy

! Output Parameters
NWRITE  = 0        ! OUTCAR verbosity
NBLOCK = 10        ! XDATCAR verbosity 
LWAVE   = False    ! write WAVECAR
LCHARG  = .FALSE.  ! write CHGCAR, CHG
