SYSTEM = A2FeFeCN6
NPAR = 3 #(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 # PBEsol functional
ISTART = 0
ICHARG = 2
ISPIN = 2
# Force spins with NUPDOWN - tag
NUPDOWN = 16
# 16 for hsls
# 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 = 700 #energy cutoff for optimisation
PREC = High
# very high accuracy
# Gaussian Smearing
ISMEAR = 0
SIGMA = 0.02
# 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
EDIFFG = -0.01
NSW = 80 #maximum number of ionic steps
ISIF = 3
POTIM = 0.1
# For local charges and magnetization
LORBIT = 11 # gives magnetic moments and DOS
#LAECHG = .TRUE. # for Bader Charge analysis
# Do not write WAVECAR files in order to save memory
LWAVE = .FALSE.