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