SYSTEM = N2 + W(110) . vdW-DF2 . 2x2 . 5 L ISTART = 0 ICHARG = 2 LWAVE =.FALSE. LCHARG =.FALSE. ISYM = 0 ISMEAR =-1 SIGMA = 0.1 PREC = Accurate KPAR = 2 NPAR = 2 #Optimization IBRION = 3 ! if used with IPOT, it disables the standard opt algorithm IOPT = 7 ! FIRE opt algorithm POTIM = 0 ! 1st step lenght ALGO = F ADDGRID=.TRUE. ENCUT = 450 EDIFF = 1.0E-7 EDIFFG =-0.020 ! eV/A force threshold for images NSW = 600 SPRING =-7 #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 #NEB IMAGES = 4 LCLIMB =.TRUE.