INCAR.Ions

SYSTEM = Name
!Start Parameters
 ISTART     = 0     (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)

!Electronic Relaxation
 PREC   = Single    (Precision level for FFT grid)
 LREAL  = Auto        (Projection operators: automatic)
!! LREAL  = False        (Projection operators: small cell false)
!! ALGO   = Normal      (Electronic minimisation algorithm: 38/48)
 ENMAX  = 500.00 eV   (Plane-wave cutoff)
!! NELM   = 35          (Max number of SCF steps)
 EDIFF  = 1E-06       (SCF convergence criteria)
 GGA    =  PS         (PBEsol exchange-correlation)
 AMIN   = 0.01

!Ionic Relaxation
 EDIFFG =      -0.005 (Ionic convergence criteria, eV/AA)
 NSW    =      40    (Max ionic steps)
 IBRION =      2      (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  =      0.1   (Smearing value in eV, Metals:0.2)

!Miscellaneous
 LORBIT    =   10     (PAW radii for projected DOS)\\
 !!LOPTICS = .TRUE.   (Output OPTIC file)
 !!NEDOS    =  1000    (Increase DOSCAR points)
 !!LVHAR   = .TRUE.   (Output electrostatic potential)
 !!LELF    = .TRUE.   (Output electron localization function)