SYSTEM = GaN 553 MD

NCORE   = 24

ISMEAR  = 0  ! Gaussian smearing
SIGMA   = 0.05 ! with defects, 0.2 leads to occupation issues
SYMPREC = 0.001
ISYM    = 0
LREAL   = AUTO

ALGO    = Fast  ! mix of Davidson and RMM-DIIS algorithms
ENCUT   = 400  ! eV, cutoff energy for plane-wave-basis set
IBRION  = 0  ! MD (treat ionic dgr of freedom)
ISIF    = 0  ! pos DOF (no cell shape/volume DOF)
LWAVE   = False  ! wavefunctions not written to WAVECAR
LCHARG  = FALSE
NSW     = 1000  ! max number of ionic steps (1000)
POTIM   = 1  ! MD time step in fs
PREC    = Accurate  ! accurate precision mode

NWRITE = 0  ! OUTCAR verbosity
NBLOCK = 10  ! XDATCAR verbosity 