general: SYSTEM = Pd_b1 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 ISMEAR = 1 SIGMA = 0.10 ALGO = Fast LREAL = Auto NELM = 100 ! 40 NELMIN = 6 ! 2 NELMDL = -7 ! -5 mixing scheme: default->medium->safe extra AMIX = 0.10 ! 0.20 0.10 0.10 AMIX_MAG BMIX = 3.00 ! 0.00001 0.01 3.00 BMIX_MAG AMIN = 0.01 ! 0.10 0.10 0.01 ionic steps: EDIFFG = -0.015 IBRION = 2 POTIM = 0.25 ; NFREE = 3 ; SMASS = 0.20 NSW = 300 van der Waals: ! Pd H O C H O LVDW = .TRUE. VDW_RADIUS = 20.0 VDW_SCALING = 0.75 VDW_C6 = 1.750 0.140 0.700 VDW_R0 = 1.452 1.001 1.342 files to write: LWAVE = .FALSE. ! WAVECAR LCHARG = .TRUE. ! CHG / CHGCAR LVTOT = .FALSE. ! LOCPOT LELF = .FALSE. ! LELFCAR elec loc func PARCHG = .FALSE. ! PARCHG part charge tekla: NPAR = 4 NSIM = 8 NBANDS = 32