# SCF input for VASP
# Note that VASP uses the FIRST occurence of a keyword
SYSTEM = M6_001_two layer_fix 1_0.02_D2_accurate_750_321_e5
PREC = Accurate
ENCUT = 750
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
IVDW = 1
LVDW = .TRUE.
VDW_S6 = 0.75
VDW_SCALING = 0.75
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.36 1.02 0.73 0.32
# Default options for parallel
NPAR = 32