general: SYSTEM = solvation ISTART = 2 # 0: new, 2: read WC ICHARG = 1 # 0: WC , 1: CHGCAR, 2: new GGA = PE # PE: PBE ISPIN = 1 # electronic steps: ENCUT = 450 # [eV] EDIFF = 1E-6 # [eV] ISMEAR = 0 SIGMA = 0.05 # [eV] ALGO = Fast LREAL = Auto NELM = 300 # 40 NELMIN = 5 # 2 NELMDL = -5 # 1 from the second run AMIX = 0.10 BMIX = 3.00 AMIN = 0.01 MAXMIX = 48 # 3 times 16 electronic steps IWAVPR = 12 # second order interpolation charge density/orbitals molecular dynamics IBRION = 0 POTIM = 1.00 # step = 1 fs NSW = 1000 # SMASS = 0 # thermal bath NVT TEBEG = 300 # initial temperature TEEND = 300 # final temperature. dipole correction: LDIPOL = T IDIPOL = 3 EFIELD = +0.3 ISYM = 0 # simmetry off files to write: LWAVE = T # WAVECAR LCHARG = T # CHG / CHGCAR LAECHG = F # AECCAR parallelization KPAR = 1 ; NPAR = 3 ; NBANDS = 1008 ; van der Waals: LVDW = T VDW_VERSION= 2 ; VDW_RADIUS = 40 ; VDW_SCALING = 0.75 # Parameters: Au O H Al VDW_C6 = 7.308 0.700 0.140 10.79 VDW_R0 = 1.823 1.342 1.001 1.716