# Header
SYSTEM = diamond_primitive_PBE

# Restart option
ISTART = 1  ! read WAVECAR
ICHARG = 11 ! read charge from CHGCAR and keep fixed

# System
ISPIN = 1    ! non spin polarized calculations
ISMEAR = 0   ! gaussian smearing
ISYM = 2     ! memory conserving symmetrisation of the ch. den.
NBANDS = 12  ! Also excited states

# OUTPUT
LORBIT = 11 ! CREATE DOSCAR AND PROTCAR

# Geometry optimization
IBRION = -1  ! no relaxation

# Electronic optimization
ALGO = Normal      ! blocked Davidson iteration scheme
PREC = Accurate    ! 1.3ENCUT

# Parallelisation
NPAR = 4 ! 16 proc

 
 
