SYSTEM   = Al Lattice Relaxation  HSE06-1/2x vdW-DF2, Ionic Relaxation
GGA      = PE          # XC functional
LHFCALC  =.TRUE.       # Hartree-Fock calculation
HFSCREEN = 0.2         # Screening length of the range-seperated DF 0.3=HSE03 0.2=HSE06
AEXX     = 0.5         # Fraction of exact exchange

AGGAC    = 0.0         # required for vdWaals-DF2
LUSE_VDW = .TRUE.      # Use vdWaals
ZAB_VDW  = -1.8667     # This makes it vdW-DF2

LASPH    =.TRUE.       # Spherical corrections

PREC     = Accurate    # OptAlgo precision
#PRECFOCK = Accurate    # FFT grids used in the exact exchange routines 

#ALGO     = Eigenval    # Recalculate one electron energies and density of states from WAVECAR
ALGO     = Damped      # Used for Hartree-Fock calculations
TIME     = 0.2         # Speed with which the algorithm tries to converge
ENCUT    = 400         # Planewave cut-off

NELM     = 100         # Max N of SCF cycles
NELMIN   = 2           # Min N of SCF Cycles
#NELMDL   =-12          # Number of Pre SCF cycles

ICHARGE  = 1           # Restart from CHGCAR
ISTART   = 1           # Restart from WAVECAR
ISPIN    = 2           # Spin polarized
#MAGMOM  = 1*0.5       # Innitial Magmoment, should be read from CHGCAR

ISYM     = 0           # Assume little symmetery (default=3 for HF)

ISMEAR   = 1           # Methfessel-Paxton smearing (1st order)
SIGMA    = 0.2         # Smearing width (eV)

IBRION   = 1          # -1 = Single point 2 = Ionic relaxation (Conjugate Grad) 1 = Inonic Relax (RMM-DIIS)
NSW      = 100         # Maximum of ionic steps
EDIFFG   = -0.005      # Convergence w.r.t. forces
ADDGRID  =.TRUE.       # Support grid for the forces

EDIFF    = 1.E-5       # Convergence w.r.t. energy (eV)

LCHARGE  =.TRUE.       # if True write CHGCAR, if False: Don't write large, useless files; Set true for restats
LWAVE    =.TRUE.       # if True werite WAVECAR, if False: Don't write large, useless files; Set True for restarts 

NPAR     = 4           # Parallelization option; Default = Nr_Cores; optimum=sqrt(Nr_Cores) and int multpl of Nr_Cores
KPAR     = 1           # Defaul=1; ditribute k-Points over KPAR groups of cores
LPLANE   =.TRUE.       # Default=True; limit comunication during FFT's 
NSIM     = 4           # Default=4; number of band optimized at the same time
