SYSTEM = H fragment A in the H2 cell
ISTART = 0
ICHARG = 2
ENCUT = 400
PREC = Accurate
EDIFF = 1E-8
NELM = 100
ALGO = Normal
ISMEAR = 0
SIGMA = 0.02
ISPIN = 2
MAGMOM = 1
ISYM = 0
NBANDS = 8
LORBIT = 11
LREAL = .FALSE.
LASPH = .TRUE.
LMAXMIX = 2
NCORE = 1
NSW = 0
IBRION = -1
LWAVE = .FALSE.
LCHARG = .TRUE.
NGX = 72
NGY = 72
NGZ = 72
NGXF = 144
NGYF = 144
NGZF = 144

