general: SYSTEM = Cu_C_H_O ISTART = 0 # 0: new, 2: read WC ICHARG = 1 # 0: WC , 1: CHGCAR, 2: new GGA = PE # PE: PBE electronic steps: ENCUT = 450 ISMEAR = 0 SIGMA = 0.03 ALGO = Fast LREAL = Auto NELM = 100 # 40 NELMIN = 5 # 2 NELMDL = -7 # -5 improved dimer method: IBRION = 44 # IDM EDIFF = 1E-6 # EDIFFG = -0.015 # use force criteria # POTIM = 0.100 # NFREE = 2 # FINDIFF= 2 # DIMER_DIST=0.010 # MINROT = 0.010 # STEP_SIZE= 0.010 # STEP_MAX= 0.100 # NSW = 300 # 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 = 6 ; NBANDS = 168 # NPAR = 8 ; NSIM = 7 ; NBANDS = 168 NPAR = 16 ; NSIM = 16 ; NBANDS = 256 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