general: SYSTEM = test ISTART = 0 # 0: new, 2: read WC ICHARG = 2 # 0: WC , 1: CHGCAR, 2: new GGA = PE # PE: PBE ISPIN = 2 # LORBIT = 11 electronic steps: ENCUT = 450 EDIFF = 1E-5 ISMEAR = 0 SIGMA = 0.03 ALGO = Fast LREAL = Auto NELM = 100 # 40 NELMIN = 5 # 2 NELMDL = -7 # -5 AMIX = 0.10 BMIX = 3.00 AMIN = 0.01 ionic steps: IBRION = 3 EDIFFG = -0.030 # POTIM = 0.02 # Cu-O-Cu ISIF = 3 NFREE = 2 # NSW = 500 files to write: LWAVE = F # WAVECAR LCHARG = F # CHG / CHGCAR LVTOT = F # LOCPOT LELF = F # LELFCAR elec loc func PARCHG = F # PARCHG part charge NWRITE = 0 U-parameter LDAU = T LASPH = T LDAUTYPE = 2 # Dudarev approach LDAUL = 2 -1 LDAUU = 1.0 0.0 LDAUJ = 1.0 0.0 parallelization KPAR = 1 ; NPAR = 12 ; NSIM = 4 ; NBANDS = 48 ;