general: SYSTEM = relax ISTART = 0 # 0: new, 2: read WC ICHARG = 2 # 0: WC , 1: CHGCAR, 2: new GGA = PE # PE: PBE electronic steps: ENCUT = 450 EDIFF = 1E-6 ISMEAR = 0 SIGMA = 0.03 ALGO = Fast LREAL = Auto NELM = 100 # 40 NELMIN = 5 # 2 NELMDL = -7 # -5 dimer method: IBRION = 1 EDIFFG = -0.050 # NSW = 300 # POTIM = 0.050 # # NFREE = 2 # # FINDIFF= 2 # # DIMER_DIST=0.010 # # MINROT = 0.010 # # STEP_SIZE= 0.010 # # STEP_MAX= 0.100 # dipole correction: LDIPOL = T IDIPOL = 3 parallelization: # NPAR = 12 ; NSIM = 12 ; NBANDS = 288 # NPAR = 16 ; NSIM = 18 ; NBANDS = 288 ; KPAR = 5 files to write: LWAVE = F # WAVECAR LCHARG = F # CHG / CHGCAR NWRITE = 0 van der Waals: LVDW = T VDW_VERSION= 2 ; VDW_RADIUS = 40 ; VDW_SCALING = 0.75 # Parameters: Ru C H VDW_C6 = 4.168 1.750 0.140 VDW_R0 = 1.639 1.452 1.001