Global Parameters ISTART = 1 (Read existing wavefunction, if there) #ISPIN = 1 (Non-Spin polarised DFT) # ICHARG = 11 (Non-self-consistent: GGA/LDA band structures) LREAL = .FALSE. (Projection operators: automatic) ENCUT = 500 (Cut-off energy for plane wave basis set, in eV) # PREC = Accurate (Precision level: Normal or Accurate, set Accurate when perform structure lattice relaxation calculation) LWAVE = .TRUE. (Write WAVECAR or not) LCHARG = .TRUE. (Write CHGCAR or not) ADDGRID= .TRUE. (Increase grid, helps GGA convergence) # LVTOT = .TRUE. (Write total electrostatic potential into LOCPOT or not) # LVHAR = .TRUE. (Write ionic + Hartree electrostatic potential into LOCPOT or not) # NELECT = (No. of electrons: charged cells, be careful) # LPLANE = .TRUE. (Real space distribution, supercells) # NWRITE = 2 (Medium-level output) # KPAR = 2 (Divides k-grid into separate groups) # NGXF = 300 (FFT grid mesh density for nice charge/potential plots) # NGYF = 300 (FFT grid mesh density for nice charge/potential plots) # NGZF = 300 (FFT grid mesh density for nice charge/potential plots) Static Calculation ISMEAR = 0 (gaussian smearing method) SIGMA = 0.05 (please check the width of the smearing) LORBIT = 11 (PAW radii for projected DOS) NEDOS = 2001 (DOSCAR points) NELM = 60 (Max electronic SCF steps) EDIFF = 1E-08 (SCF energy convergence, in eV) Collinear Magnetic Calculation ISPIN = 2 (Spin polarised DFT) # MAGMOM = (Set this parameters manually) LASPH = .TRUE. (Non-spherical elements, d/f convergence) GGA_COMPAT = .FALSE. (Apply spherical cutoff on gradient field) VOSKOWN = 1 (Enhances the magnetic moments and the magnetic energies) LMAXMIX = 4 (For d elements increase LMAXMIX to 4, f: LMAXMIX = 6) # AMIX = 0.2 (Mixing parameter to control SCF convergence) # BMIX = 0.0001 (Mixing parameter to control SCF convergence) # AMIX_MAG = 0.4 (Mixing parameter to control SCF convergence) # BMIX_MAG = 0.0001 (Mixing parameter to control SCF convergence) HSE06 Calculation LHFCALC= .TRUE. (Activate HF) AEXX = 0.25 (25% HF exact exchange, adjusted this value to reproduce experimental band gap) HFSCREEN= 0.2 (Switch to screened exchange, e.g. HSE06) ALGO = ALL (Electronic Minimisation Algorithm, ALGO=58) TIME = 0.4 (Timestep for IALGO5X) PRECFOCK= N (HF FFT grid) # NKRED = 2 (Reduce k-grid-even only, see also NKREDX, NKREDY and NKREDZ) # HFLMAX = 4 (HF cut-off: 4d, 6f) # LDIAG = .TRUE. (Diagnolise Eigenvalues) NBANDS = 80