SYSTEM = AeFeCN6
# 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
PRECKFOCK = Normal
NKRED = 1 # Default-value
ISTART = 0
ICHARG = 1
ISPIN = 2
# Force spins with NUPDOWN - tag
NUPDOWN = 20
# for PB hs-ls
# Accuracy:
ENCUT = 500 #energy cutoff for optimisation
#PREC = High
# very high accuracy
ISMEAR = 0
SIGMA = 0.02
LREAL = AUTO
# electronic convergence
EDIFF = 1E-5 # 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
EDIFFG = -0.01 # maximal energy (or force, if negative)
IBRION = 1 # opt algorithm
# RMM-DIIS (IBRION = 1) algorithm efficient close to minimai
# Conjugate gradient algo is more safe to really find the minimum
ISIF = 3
POTIM = 0.1 # step size
NSW = 100 # maximum number of ionic steps
# For local charges and magnetization
LORBIT = 11 # gives magnetic moments and DOS