SYSTEM = Al(111)-2x2-4Layer + O2 single point HSE03-1/3X@RPBE GGA = PE ! XC functional LHFCALC =.TRUE. ! Hartree-Fock calculation HFSCREEN = 0.3 ! Screening length of the range-seperated DF AEXX = 0.333333333 ! Fraction of exact exchange 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 = 1 ! Max N of SCF cycles NELMIN = 1 ! #NELMDL =-12 ! ICHARGE = 1 ! Restart from CHGCAR ISTART = 1 ! Restart from WAVECAR ISPIN = 2 ! Spin polarized ISYM = 0 IBRION =-1 ! Single point ISMEAR = 1 ! Methfessel-Paxton smearing (1st order) SIGMA = 0.2 ! Smearing width (eV) NSW = 0 ! Maximum of ionic steps EDIFF = 1.E-5 ! Convergence w.r.t. energy (eV) EDIFFG =-0.005 ! Convergence w.r.t. forces #ADDGRID =.TRUE. ! Support grid for the forces LCHARGE =.FALSE. ! Don't write large, useless files LWAVE =.FALSE. ! Don't write large, useless files NPAR = 2 ! Parallelization option; Default= Nuber of Cores KPAR = 1 ! Defaul=1 LPLANE =.TRUE. ! Default=True NSIM = 4 ! Default=4