general: SYSTEM = Cu_C_H_O-CI-neb ISTART = 0 # 0: new, 2: read WC ICHARG = 1 # 0: WC , 1: CHGCAR, 2: new GGA = PE # PE: PBE electronic steps: ENCUT = 450 EDIFF = 1E-7 # Because we are preconverging ISMEAR = 0 SIGMA = 0.03 ALGO = Fast LREAL = Auto ionic steps: EDIFFG = -0.050 IBRION = 5 POTIM = 0.02 NSW = 1 dipole correction: LDIPOL = .TRUE. IDIPOL = 3 van der Waals: # Do Not Forget to Change the C6 and R0 Parameters when system Changing!!!! #LVDW = .False. VDW:Cu C H O LVDW = .TRUE. VDW_RADIUS = 40.0 VDW_SCALING = 0.75 VDW_C6 = 2.74 1.75 0.14 0.70 VDW_R0 = 1.562 1.452 1.001 1.342 parallelization: # NPAR = 4 ; NSIM = 8 ; NBANDS = 256 # NPAR = 8 ; NSIM = 16 ; NBANDS = 256 NPAR = 12 ; NSIM = 11 ; NBANDS = 264 files to write: LWAVE = .FALSE. # WAVECAR LCHARG = .FALSE. # CHG / CHGCAR LVTOT = .FALSE. # LOCPOT LELF = .FALSE. # LELFCAR elec loc func PARCHG = .FALSE. # PARCHG part charge NWRITE = 0