SYSTEM = Fe3O4 + FA
NCORE = 8

ENCUT = 520        # energy cut-off in eV
PREC = Accurate    # accurate precision
LREAL = .FALSE.    # .FALSE. is necessary for accurate peak intensities

ISMEAR = 0         # Gaussian smearing
SIGMA = 0.05       # parameter for Gaussian smearing
NSW = 1            # no relaxation, only vibrational analysis
NELMIN = 10        # min. number of electronic steps
NELM = 500         # max. number of electronic steps
NELMDL = -12       # delay for self-consistent steps
EDIFF = 2E-8       # break condition for electronic loop
NFREE = 2          # include positive and negative displacements

GGA = PE           # GGA with xc functional PBE
ISPIN = 2          # spin polarized calculation
LORBIT = 11        # calculate local magnetic moments
MAGMOM = N(Fe_tet)*-5.0 N(Fe_oct)*5.0 N(others(O,H,C))*0.0
                   # initial magnetic moments

LDAU = .TRUE.      # +U calculation
LDAUTYPE = 2       # simplified approach by Dudarev et al.
LDAUL = 2 -1 -1 -1       # add on-site potential only to the d-orbitals of Fe (1st species in POSCAR, 1st value in this list equals 2) and no on-site potential for other species (2nd to 4th species in POSCAR and this list, value equals -1)
LDAUU = 4.0 0.0 0.0 0.0    # Ueff = 4.0 eV for Fe and 0.0 eV for O, C, H
LDAUJ = 0.0 0.0 0.0 0.0    # for LDAUTYPE = 2 only U-J is meaningfull -> set J=0
LDAUPRINT = 0      # don't write occupancy matrix to OUTCAR
LASPH = .TRUE.     # take aspherical charge distribution into account
LMAXMIX = 4        # take d-orbitals into account in the charge density mixer

#AMIX = 0.2         # recommended
#BMIX = 0.00001     # mixing parameters
#AMIX_MAG = 0.8     # in case of
#BMIX_MAG = 0.00001 # slow convergence

IDIPOL = 3         # dipole along c-axis
LDIPOL = .TRUE.    # include dipole corrections
DIPOL = CM_x CM_y CM_z  # center of mass in fractional coordinates

IBRION = 7         # DFPT calculation
LEPSILON = .TRUE.  # enables Born effective charges (BEC) tensors
NWRITE = 3         # sqrt(mass)-devided eigenvectors in OUTCAR
POTIM = 0.02       #
ISYM = 0           # switch off symmetry (recommended)