SYSTEM = Name
!Start Parameters
ISTART = 1 (Read existing wavefunction, if present)
INIWAV = 1 (Random initial wavefunction)
ICORELEVEL = 1 (Print core levels in OUTCAR)
!!ICHARG = 11 (Non-selfconsistent: band structures)
!!NELECT = 352 (Number of electrons: charged cells)
!!NBANDS = 468 (Increase number of bands)
!Parallel Options
!!LPLANE = .TRUE. (Real space distribution)
NPAR = 16 (1 for desktop, 12 or 16 for big machines)
!Decomposed Charge Density:}
!!LPARD = .TRUE. (Generate PARCHG)
!!LSEPB = .TRUE. (Separate Bands into PARCHG.band)
!!IBAND = 936 (Average over bands)
!!NBMOD = -3 (With reference to E_F)
!!KPUSE = 1 (Average over k-points)
!Electronic Relaxation
PREC = Accurate (Precision level for FFT grid)
LREAL = Auto (Projection operators: automatic)
ALGO = Fast (Electronic minimisation algorithm: 38/48)
ENMAX = 500.00 eV (Plane-wave cutoff)
NELM = 100 (Max number of SCF steps)
NELMAX = 5 (Min number of SCF steps)
EDIFF = 1E-06 (SCF convergence criteria)
GGA = PS (PBEsol exchange-correlation)
!Ionic Relaxation
EDIFFG = -0.005 (Ionic convergence criteria, eV/AA)
NSW = 100 (Max ionic steps)
IBRION = 1 (Ions: 0-MD, 1-Quasi-New, 2-CG)
ISIF = 2 (Stress/Relaxation: 2-Ions, 3-Shape/Ions/Vol, 7-Vol)
ISYM = 2 (Symmetry: Use all, 0: none)
ISMEAR = 0 (Gaussian smearing, Metals:1, MP)
SIGMA = 0.05 (Smearing value in eV, Metals:0.2)
!Hybrid-DFT Calculations
!!LHFCALC = .TRUE. (Activate Hartree Fock)
!!PRECFOCK = FAST (HF FFT grid)
!!ALGO = DAMPED (Dampen: IALGO=53)
!!TIME = 0.30 (Timestep for IALGO5X)
!!HFSCREEN = 0.207 (Switch to screened exchange:HSE06)
!!AEXX = 0.25 (25% HF exchange - PBE0)
!!LDIAG = .True. (Diagnolise Eigenvalues)
!!NKRED = 2 (Reduce k-grid: even only)
!Magnetic Calculations
ISPIN = 1 (Closed shell: 1, Spin Polarised: 2)
!!MAGMOM = 10*-1 2*0 16*0 (Initial magnetic mom each ion)
!!NUPDOWN = -1 (Enforce spin multiplet)
!!LSORBIT = .TRUE. (Spin-orbit coupling)
!Solvation
!!LSOL = .TRUE. (Enable solvation model)
!!EB_k = 25 (Dielectric constant)
!!LAMBDA_D_K = 0 (Debye Length in Angstrom)
!!LRHOB = .TRUE. (Output bound charge density)
!!TAU = 0
!Molecular Dynamics
!!POTIM = 5 (Timestep fs)
!!TEBEG = 0 (Start temperature K)
!!TEEND = 100 (End temperature K)
!!SMASS = 0 (Canonical ensemble)
!Miscellaneous
LORBIT = 10 (PAW radii for projected DOS)\\
NEDOS = 1000 (Increase DOSCAR points)
LVHAR = .TRUE. (Output electrostatic potential)
!!LOPTICS = .TRUE. (Output OPTIC file)
!!LELF = .TRUE. (Output electron localization function)
!!LVDW = .TRUE. (DFT-D van der Waals interactions)
!DFT+U Calculations
!!LDAU = .TRUE. (Activate DFT+U)
!!LDATYPE = 2 (Dudarev, only U-J matters)
!!LDAUL = 2 -1 (Orbital for each species)
!!LDAUU = 2 0 (U for each species)
!!LDAUJ = 0 0 (J for each species)
!!LMAXMIX = 4 (Mixing cutoff: 4-d,6-f)