INCAR_ev

!Initialisation:
 NWRITE = 2        (Medium-level output)
 ISTART = 1        (Read existing wavefunction; if there)
 INIWAV = 1        (Random initial wavefunction; otherwise)
 ICORELEVEL = 1    (Print core levels)

!Parallelisation:
 !!LPLANE = .TRUE. (Real space distribution; supercells)
 !!KPAR   = 2      (Divides k-grid into separate groups)
  NCORE = 12 (Usually equal to nb_of_cores/2; = nb_of_cores for large calculations)

!Electronic Relaxation:
 PREC  = Accurate  (Precision level)
 LWAVE = .FALSE. (Wavefunctions not written in WAVECAR)
 LCHARG = .FALSE. (Charge densities not written in CHGCAR/CHG)
 LREAL = .FALSE. (Accurate forces for phonon calculations)
 IALGO = 38 (Blocked Davidson Algorithm)
 ENMAX = 500.00 eV (Same as bulk calc from conv)
 NELM  = 100      (Max SCF steps)
 NELMIN = 5        (Min SCF steps)
 EDIFF = 1E-08     (SCF energy convergence)
 ISPIN =  1        (Closed shell DFT)
 !!ISPIN = 2       (Spin-polarised DFT)
 GGA     =  PS     (PBEsol exchange-correlation)
 ADDGRID = .TRUE.  (Increase grid; helps GGA convergence)
 !!LASPH = .TRUE.  (Non-spherical elements; d/f convergence)


!Ionic Relaxation:
 EDIFFG =  -0.005    (Ionic convergence; eV/AA^3)
 NSW    =      50     (Max ionic steps)
 NBLOCK =      1     (Update XDATCAR every X steps)
 IBRION =      1     (No update: -1; Algorithm: 0-MD; 1-Quasi-New; 2-CG)
 ISIF   =      4     (Updates everything but the volume stays the same)
 ISYM   =      2     (Symmetry: 0=none; 2=GGA; 3=hybrids)
 ISMEAR =      0     (Gaussian smearing; metals=1)
 SIGMA  =      0.01  (Smearing value in eV; metals=0.2)