lucydot/effmass

SYSTEM = Hybrid self-consistent (band structure) calculation with SoC
 
ICORELEVEL = 1
ISTART = 1

PREC = Accurate (Precision level for FFT grid)
ENMAX = 500.00 (Plane-wave cutoff)
EDIFF = 1E-06 (SCF convergence criteria)
LREAL = False
NELMIN   = 5          (Min number of SCF steps)

EDIFFG = -0.005
NSW = 0 (Max ionic steps)
IBRION = 1
ISIF = 3
ISMEAR = 0  (Gaussian smearing)
SIGMA  = 0.01 (Smearing value in eV)
ISYM = 0 (Turn off symmetry for SoC calculations)

LORBIT = 10
LSORBIT=.TRUE.
NBANDS = 96
NPAR   = 24        (Max is no. cores)
KPAR   = 32

LHFCALC = .TRUE. (Activate HF)
PRECFOCK = Fast   (HF FFT grid)
ALGO = All    (SCF Combo; ALGO=58)
HFSCREEN = 0.207  (Screened exchange; e.g. HSE06)
AEXX = 0.25   (25% HF exchange; e.g. PBE0)