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.