general: SYSTEM = Au-bulk ISTART = 0 # 0: new, 2: read WC ICHARG = 2 # 0: WC , 1: CHGCAR, 2: new GGA = PE # PE: PBE ISPIN = 1 electronic steps: ENCUT = 600 EDIFF = 1E-6 # ISMEAR = 0 SIGMA = 0.03 ALGO = Fast # LREAL = Auto NELM = 100 # 40 NELMIN = 5 # 2 NELMDL = -7 # -5 AMIX = 0.10 # BMIX = 0.01 AMIN = 0.10 ionic steps: IBRION = 2 ISIF = 3 POTIM = 0.15 # [Ų/eV] IBRION=3 & C-H-O: 0.017 EDIFFG = -0.020 # [eV/Š] relaxation: -0.015; neb: -0.050 NSW = 100 files to write: LWAVE = F LCHARG = T NWRITE = 0 NFREE = 2 parallelization KPAR = 1 ; NPAR = 12 ; NSIM = 3 ; NBANDS = 36 ;