System = molecules ISTART = 1 ICHARG = 1 GGA = PE Electronic Relaxation ENCUT = 450 EDIFF = 1E-06 LREAL = Auto #default: FALSE. NELM = 200 Ionic relaxation EDIFFG = -0.02 IBRION = 2 NSW = 1 POTIM = 0.10 Electronic relaxation 2 (details) ALGO = Fast ISMEAR = 0 SIGMA = 0.010 van der Waals: VDW:Cu C H O LVDW = .TRUE. VDW_RADIUS = 40.0 VDW_SCALING = 0.75 # C H O VDW_C6 = 1.75 0.14 0.70 VDW_R0 = 1.452 1.001 1.342 files to write: NWRITE = 0 #This flag determines how much will be written to the file OUTCAR LWAVE = .TRUE. ! WAVECAR LCHARG = .FALSE. ! CHG / CHGCAR LELF = .FALSE. ! LELFCAR elec loc func PARCHG = .FALSE. ! PARCHG part charge LSOLV = .TRUE. RHO0=0.00078 BETA=1.3