SYSTEM = Water @ Nickel #Run parameters ISTART = 0 ICHARG = 2 ISYM = 0 ISPIN = 2 ! Spin-Polarized LWAVE =.FALSE. LCHARG =.FALSE. PREC = Accurate ALGO = F ISMEAR =-1 SIGMA = 0.1 IBRION = 5 ! frequencies analysis NFREE = 4 ! 4 displacements per atom ENCUT = 350 EDIFF = 1e-07 ! SCF treshold (energy) ADDGRID =.TRUE. NELM = 200 #Functional GGA = RP ! Use the modified [0.32 RP + (1-0.32)PB] exchange LUSE_VDW =.TRUE. ! Use the vdW correlation AGGAC = 0.0000 ! Don't use the std GGA correlation KPAR = 1 NPAR = 2