SYSTEM = Layers spacing optimization #Run parameters ISTART = 0 ICHARG = 2 ISYM = 0 ISPIN = 1 ! Not Spin-Polarized LWAVE = .FALSE. LCHARG = .FALSE. PREC = Accurate ALGO = F ISMEAR = -1 SIGMA = 0.1 IBRION = 2 ISIF = 2 ! keep cell shape and volume fixed while relaxing atoms ENCUT = 450 EDIFF = 1e-07 ! SCF treshold (energy) EDIFFG = -0.001 ! optg treshold (force) NSW = 100 #Functional GGA = ML ! Use the rPW86 exchange LUSE_VDW = .TRUE. ! Use the vdW correlation Zab_vdw = -1.8867 ! Use vdwDF2 instead of vdwDF AGGAC = 0.0000 ! Don't use the std GGA correlation KPAR = 1 NPAR = 2