SYSTEM = LiFeFeCN6
# optimizaton of parallel performance on the machine for one node/queue
NPAR = 48 #(Number Parallelization) determines the number of bands that are treated in parallel (Default is number of cores)
# has to be equal to number of processors
#choice of functional
GGA = PE # functional of choice standard PBE
LHFCALC = .TRUE.
HFSCREEN = 0.3 #HSE03
ALGO = All
IALGO = 58
# After preconverging:
PRECKFOCK = Accurate
NKRED = 1 # Default-value
ISTART = 1
ICHARG = 0
ISPIN = 2
# Force spins with NUPDOWN - tag
NUPDOWN = 20
# 0 for PW hs-ls
# Accuracy:
ENCUT = 500 #energy cutoff for optimisation
PREC = High
# very high accuracy
NEDOS = 10000
ISMEAR = 0
SIGMA = 0.02
LREAL = AUTO
# electronic convergence
EDIFF = 1E-6 # maximal energy difference for stopping electronic relaxation
NELMIN = 8 # minimum number of electronic steps
NELMDL = -5
NELM = 150 # maximum number of electronic steps
# ionic convergence
IBRION = -1 # opt algorithm
# STATIC
NSW = 0 # maximum number of ionic steps
# For local charges and magnetization
LORBIT = 11 # gives magnetic moments and DOS
LAECHG = .TRUE.