# 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    = 500    # Number of optimization step

#  Job type (optimization)
   IBRION = 2      # 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 = -0.001 # gradient convergence criterium in eV/A (structure optimization)

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

# Dispersion parameters 
#IVDW = 11           # Dispersion correction: 1 - D2 of Grimme, 11 - D3 of Grimme
#VDW_C6 =  0.630 0.700  0.140 1.750  # Grimme C6 parameters of D2 (for each atom type from POSCAR)
#VDW_R0 =  1.243 1.342  1.001 1.452  # Grimme R0 parameters of D2 (for each atom type from POSCAR)
#LVDW_EWALD = .TRUE.                 # Evald summation of dispersion parameters

#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
#  IBRION =      5  ! frequency calculation
#  NFREE  =      2  ! use central diffencies for frequencies
#  POTIM  =    0.02 ! 0.02 step width
#  NSW    =      1  ! due to some special program gimmicks

#  Dipole correction, valid for the surfaces or clusters
#  IDIPOL =      3 
#  LDIPOL =  .TRUE.
#  DIPOL  =  0.5 0.5 0.5

# 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

