general: SYSTEM = bulk # Put here the name of you system ISTART = 0 # 0: new calculation, 2: read a previously generated WC ICHARG = 2 # 0: WC , 1: CHGCAR read from a previous calculation, 2: new calculation GGA = PE # PE: PBE; pseudopotential you are using ISPIN = 1 # No spin electronic steps: ENCUT = 450 # Energy cutoff. Higher because you want the bulk to be fully converged. EDIFF = 1E-6 # Threshold for energy difference between electronic steps / eV ISMEAR = 0 # Fermi smearing SIGMA = 0.03 # Sigma ALGO = Fast # Algorithm for electronic convergence LREAL = Auto # Parameter for electronic convergence NELM = 100 # 40 Maximum number of electronic steps NELMIN = 5 # 2 Minimum number of electronic steps NELMDL = -7 # -5 Minimum number of self-consistant electronic steps AMIX = 0.10 # Converge parameters -> NOT TO BE CHANGED BMIX = 0.01 # Converge parameters -> NOT TO BE CHANGED AMIN = 0.10 # Converge parameters -> NOT TO BE CHANGED ionic steps: IBRION = 2 # Overall minimum of energy ISIF = 3 # Relaxation of atoms positions, cell shape and cell volume POTIM = 0.15 # [Ų/eV] IBRION=3 & C-H-O: 0.017 # Ionic step for relaxation EDIFFG = -0.020 # [eV/Š] relaxation: -0.015; neb: -0.050 Threshold for ionic step convergence NSW = 100 # Maximum number of ionic steps allowed NFREE = 2 # Ion displaced both in positive and negative direction: x +- dx files to write: LWAVE = F # Not printing wavecar LCHARG = F # Not printing CHGCAR NWRITE = 0 # Low verbosity of OUTCAR LAECHG = F # Not printing input for Bader charges analysis parallelization KPAR = 1 ; NPAR = 12 ; NBANDS = 24 ; # Parallelization flags! To be changed!!!