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) ISMEAR = 0 (Gaussian smearing) SIGMA = 0.05 (Smearing value in eV) IBRION = 6 (determines the Hessian matrix using DFPT) EDIFF = 1E-08 (SCF energy convergence, in eV) PREC = Accurate (Precision level) # ENCUT = 500 (Cut-off energy for plane wave basis set, in eV) IALGO = 38 (Davidson block iteration scheme) LREAL = .FALSE. (Projection operators: false) LWAVE = .FLASE. (Write WAVECAR or not) LCHARG = .FLASE. (Write CHGCAR or not) ADDGRID= .TRUE. (Increase grid, helps GGA convergence) METAGGA = SCAN ALGO = ALL LASPH =. TRUE. LDIAG = .FALSE.