# Header
SYSTEM = Germanium Diamond w/ SOC

# General
PREC   = Accurate         ! precision
ALGO   = Fast             ! blocked Davidson followed by RMM-DIIS
GGA = PS                  ! PBESol w/ potpaw_PBE

# Electronic Relaxation:
ISPIN  = 1                ! non spin polarized calculations
# these are same as in Si because here we use Ge potpaw, not Ge(d)
# ----------------------------------------------------------------
ENCUT  = 320              ! (eV) plane wave cut-off
ENAUG  = 640              ! (eV) KE cut-off
NBANDS = 24               ! double for noncollinear; default is ne/2+ni/2 = 5 for unpolarised
# ----------------------------------------------------------------
EDIFF  = 1.0E-5           ! SCF tolerance (default is 1.e-4)
ISYM   = 2                ! memory conserving symmetrisation of the ch. den.
ISMEAR = 0                ! Gaussian
SIGMA  = 0.1              ! broadening in eV

# Spin-orbit coupling
LNONCOLLINEAR = .TRUE.
LSORBIT       = .TRUE.
SAXIS = 0 0 1
MAGMOM = 0 0 0 0 0 0 


# Geometry optimisation:
IBRION =  -1              ! no ion motion nor cell change
NSW    =   0              ! no outer loop iteration
