# Electronic minimisation (SCF)
   GGA = PE        # functional
   ENCUT = 400    # plane wave kinetic energy cutoff (in eV) - basis set 
   PREC = Accu     # Numerical accuracy
   EDIFF=1e-8      # SCF convergence criterium (in eV)
   NELMIN = 6      # minimal number of SCF steps
#  ISPIN = 2       # spin-polarized calculations
   LREAL = A       # whether the projection operators are evaluated in real- or in reciprocal space 
   NSW    = 1    # Number of optimization step

#  Job type (optimization)
   IBRION = 5      # Job type: 2 - CG optimization, 5 - freq. calculations, 0 - MD
   ISIF = 1        # what should be optimized: 2 - atom positions, 3 - cell shape + positions 
   ISYM = 0        # symmetry treatment: 0 - no symmetry is taken into account
   EDIFFG = -0.01 # gradient convergence criterium in eV/A (structure optimization)

# DOS related values
   SIGMA  =    0.2 # Smearing parameter
   ISMEAR =    0   # Gaussian smearing for big cells


#D4 Settings
IVDW = 13
VDW_S6 = 1.00000000
VDW_S8 = 0.95948085
VDW_A1 = 0.38574991
VDW_A2 = 4.80688534
SYMPREC = 1.0E-6

AMIX = 0.2
BMIX = 0.0001
AMIX_MAG = 0.8
BMIX_MAG = 0.0001
LMAXMIX = 4
#  Vibrational frequency calculation
  NFREE  =      2  ! use central diffencies for frequencies
  POTIM  =    0.01 ! 0.02 step width

# Do not write huge files
   LCHARG  = .FALSE.
   LWAVE  = .FALSE.
   LVTOT = .F.
   LELF  = .F.

#Performance options
   NPAR = 8        # the number of bands that are treated in parallel
   ALGO = Fast     # SCF optimizer

