SYSTEM = GaN 553 CGM

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
EDIFF   = 0.0002  ! eV, global break condition for electronic SC-loop
ENCUT   = 400  ! eV, cutoff energy for plane-wave-basis set
IBRION  = 2  ! ionic relaxation (conjugate gradient algorithm)
ISIF    = 0  ! pos DOF (no cell shape/volume DOF)
ISPIN   = 2  ! spin-polarized calculations (collinear) performed
LASPH   = True  ! non-spherical contributions from gradient corrections inside PAW spheres included
LMAXMIX = 4  ! for d-electrons, PAW charge densities passed through charge density mixer & written to CHGCAR
LORBIT  = 11  ! RWIGS ignored, DOSCAR and lm-decomposed PROCAR written
LWAVE   = False  ! wavefunctions not written to WAVECAR
MAGMOM  = 300*0.6  ! specifies initial magnetic moment for each atom
NELM    = 100  ! max number of electronic SC steps (100)
NSW     = 99  ! max number of ionic steps (99)
PREC    = Accurate  ! accurate precision mode

NWRITE = 0
NBLOCK = 10