paper/data/CdTe/PBEsol/INCAR
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)
!Electronic Relaxation
PREC = Accurate (Precision level for FFT grid)
LREAL = False (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 = 1 (Max ionic steps)
IBRION = 2 (Ions: 0-MD, 1-Quasi-New, 2-CG)
ISIF = 3 (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 = 0.01 (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)
!! NBNB THESE PARAMETERS MUST BE SET BY THE USER, THEY WILL BE USED FOR EVERY CALCULATION
NPAR = 4 (Max is no. nodes)
KPAR = 4
ISPIN = 1 (Closed shell: 1, Spin Polarised: 2)
!!MAGMOM = 5 0 (Initial magnetic mom each ion)
!!NUPDOWN = -1 (Enforce spin multiplet)
!!LSORBIT = .TRUE. (Spin-orbit coupling)
!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)