general: SYSTEM = Solvent_tests ICHARG = 2 # 0: WC , 1: CHGCAR, 2: new ISTART = 0 # 0: new, 1,2: read WC GGA = PE # PE: PBE electronic steps: ENCUT = 450 # [eV] normal:450; soft:285; hard:800 EDIFF = 1E-6 # [eV] ISMEAR = 0 SIGMA = 0.03 # [eV] ALGO = Fast LREAL = Auto NELM = 300 # 40 NELMIN = 3 # 2 NELMDL = -7 # -5 AMIX = 0.10 BMIX = 3.00 AMIN = 0.01 ionic steps: IBRION = 2 # NFREE = 2 # Use for IBRION=1.OR.2 (memory.OR.SD-steps) POTIM = 0.150 # [Ų/eV] IBRION=3 & C-H-O: 0.017 EDIFFG = -0.015 # [eV/Š] relaxation: -0.015; neb: -0.050 NSW = 300 # dipole correction: LDIPOL = .FALSE. van der Waals: # Pt H O C H O LVDW = .TRUE. VDW_VERSION = 2 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 = .FALSE. # CHG / CHGCAR parallelization: # NPAR = 4 ; NSIM = 4 ; NBANDS = 16 # # NPAR = 4 ; NSIM = 8 ; NBANDS = 288 # # NPAR = 12 ; NSIM = 12 ; NBANDS = 288 # grid: