SYSTEM = KFeFeCN6

# optimizaton of parallel performance on the machine for one node/queue 
NPAR = 2 #(Number Parallelization) determines the number of bands that are treated in parallel (Default is number of cores)
# 4 cores 8 processors

#choice of functional
GGA    = PS # functional PBEsol

ISTART = 0
ICHARG = 1

ISPIN  = 2
# Force spins with NUPDOWN - tag
NUPDOWN = 16

# PBE + U calculation:
LDAU = .TRUE.			 # Switch on LDA+U
LDAUTYPE = 2                     # LSDA + U Dudarev's approach = type 2 in vasp

# Add on-site interaction for the repective atoms (same order as in POSCAR) 
LDAUL = 2    -1   -1   2   -1   # 2 for d-orbital interactions, -1 no on-site interaction
LDAUU = 6.5  0.0  0.0  6.5  0.0  # Define U-parameters for on-site Coulomb interaction
LDAUJ = 1.0  0.0  0.0  1.0  0.0  # Define J-parameters for on-site Exchange interaction
# Only the difference U-J is meaningful!!! U and J do not enter separately in the calculation.
LDAUPRINT = 2                    # to print occupation matrix in OUTCAR

LMAXMIX = 4 #in the case of LDA+U calculations LMAXMIX must be increased to 4 for d-electrons
# Default = 2 = l-quantum-number, up to which charge density is taken into account

# Accuracy:
ENCUT  = 600 #energy cutoff for static calculation
PREC = High
# very high accuracy

NEDOS = 10000

# tetrahedron method for semiconductors and insulators
ISMEAR = -5

# electronic convergence
EDIFF  = 1E-6 # maximal energy difference for stopping electronic relaxation
NELMDL = -5
NELMIN = 8 # minimum number of electronic steps
NELM   = 100 # maximum number of electronic steps

# ionic convergence
IBRION = -1  # opt algorithm
NSW = 0 # maximum number of ionic steps

LORBIT = 11 # gives magnetic moments and DOS
LAECHG = .TRUE.

# Do not write CHGCAR files in order to save memory
LWAVE = .FALSE.