# SCF input for VASP
# Note that VASP uses the FIRST occurence of a keyword
SYSTEM = (SiO2)2 (P4_2/mnm) ~ (COD #1544732) (std*12)
PREC = Accurate
ENCUT = 500.000
IBRION = 2
NSW = 100
ISIF = 3
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
LUSE_VDW = .TRUE.
LASPH = .TRUE.
AGGAC = 0.0000
GGA = MK
PARAM1 = 0.1234
PARAM2 = 1.0000
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.02
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73
# Default options for parallel
NPAR = 4