general: SYSTEM = surf ISTART = 0 # 0: new, 2: read WC ICHARG = 2 # 0: WC , 1: CHGCAR, 2: new GGA = PE # PE: PBE ISPIN = 1 # electronic steps: ENCUT = 450 EDIFF = 1E-5 ISMEAR = 0 SIGMA = 0.03 ALGO = Normal LREAL = Auto NELM = 100 # 40 NELMIN = 5 # 2 NELMDL = -7 # -5 AMIX = 0.10 BMIX = 3.00 AMIN = 0.01 ionic steps: IBRION = 2 EDIFFG = -3E-2 # POTIM = 0.150 # NFREE = 2 # ISYM = 0 # simmetry off dipole correction: LDIPOL = T IDIPOL = 3 files to write: LWAVE = F # WAVECAR LCHARG = F # CHG / CHGCAR LVTOT = F # LOCPOT LELF = F # LELFCAR elec loc func PARCHG = F # PARCHG part charge LAECHG = F NWRITE = 0 parallelization KPAR = 1 ; NPAR = 48 ; NBANDS = 2688 ; van der Waals: LVDW = T VDW_VERSION= 2 ; VDW_RADIUS = 40 ; VDW_SCALING = 0.75 # Parameters: Cu O VDW_C6 = 2.740 0.700 VDW_R0 = 1.562 1.342 NSW = 200