SYSTEM = Li2FeFeCN6 # 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: #PRECFOCK = Accurate NKRED = 1 # Default-value ISTART = 1 ICHARG = 0 ISPIN = 2 # Force spins with NUPDOWN - tag NUPDOWN = 16 # 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.