# SCF input for VASP
# Note that VASP uses the FIRST occurence of a keyword
SYSTEM = kainite_222_700_D2_e4_coarse
PREC = Normal
ENCUT = 700
IBRION = 2
NSW = 600
ISIF = 3
NELMIN = 2
EDIFF = 1.0e-04
EDIFFG = -0.040000000000000001
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 = 2.03 1.36 1.02 0.99 0.73 0.32
# Default options for parallel
NPAR = 32